diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index a65db7636b..f62b3046c9 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -24,7 +24,9 @@ jobs: shell: bash working-directory: ${{github.workspace}}/build run: | - cmake -C $GITHUB_WORKSPACE/cmake/presets/most.cmake $GITHUB_WORKSPACE/cmake \ + cmake -C $GITHUB_WORKSPACE/cmake/presets/clang.cmake \ + -C $GITHUB_WORKSPACE/cmake/presets/most.cmake \ + $GITHUB_WORKSPACE/cmake \ -DENABLE_TESTING=ON -DBUILD_SHARED_LIBS=ON -DLAMMPS_EXCEPTIONS=ON cmake --build . --parallel 2 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4bd5ea8fec..f567a15d25 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -22,6 +22,11 @@ set(LAMMPS_TOOLS_DIR ${LAMMPS_DIR}/tools) set(LAMMPS_PYTHON_DIR ${LAMMPS_DIR}/python) set(LAMMPS_POTENTIALS_DIR ${LAMMPS_DIR}/potentials) +set(LAMMPS_DOWNLOADS_URL "https://download.lammps.org" CACHE STRING "Base URL for LAMMPS downloads") +set(LAMMPS_POTENTIALS_URL "${LAMMPS_DOWNLOADS_URL}/potentials") +set(LAMMPS_THIRDPARTY_URL "${LAMMPS_DOWNLOADS_URL}/thirdparty") +mark_as_advanced(LAMMPS_DOWNLOADS_URL) + find_package(Git) # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 5a42244b9e..c0028676b7 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -55,11 +55,15 @@ if(BUILD_DOC) COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade ) + set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" CACHE STRING "URL for MathJax tarball") + set(MATHJAX_MD5 "a4a6a093a89bc2ccab1452d766b98e53" CACHE STRING "MD5 checksum of MathJax tarball") + mark_as_advanced(MATHJAX_URL) + # download mathjax distribution and unpack to folder "mathjax" if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5) - file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" + file(DOWNLOAD ${MATHJAX_URL} "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" - EXPECTED_MD5 a4a6a093a89bc2ccab1452d766b98e53) + EXPECTED_MD5 ${MATHJAX_MD5}) execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax) diff --git a/cmake/Modules/GTest.cmake b/cmake/Modules/GTest.cmake index 0c62291d5e..677ed5f4af 100644 --- a/cmake/Modules/GTest.cmake +++ b/cmake/Modules/GTest.cmake @@ -8,10 +8,12 @@ endif() include(ExternalProject) set(GTEST_URL "https://github.com/google/googletest/archive/release-1.10.0.tar.gz" CACHE STRING "URL for GTest tarball") +set(GTEST_MD5 "ecd1fa65e7de707cd5c00bdac56022cd" CACHE STRING "MD5 checksum of GTest tarball") mark_as_advanced(GTEST_URL) +mark_as_advanced(GTEST_MD5) ExternalProject_Add(googletest - URL ${GTEST_URL} - URL_MD5 ecd1fa65e7de707cd5c00bdac56022cd + URL ${GTEST_URL} + URL_MD5 ${GTEST_MD5} SOURCE_DIR "${CMAKE_BINARY_DIR}/gtest-src" BINARY_DIR "${CMAKE_BINARY_DIR}/gtest-build" CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_GTEST_OPTS} diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 37275843fa..acaef19498 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -86,7 +86,6 @@ endfunction(GenerateBinaryHeader) # fetch missing potential files function(FetchPotentials pkgfolder potfolder) if (EXISTS "${pkgfolder}/potentials.txt") - set(LAMMPS_POTENTIALS_URL "https://download.lammps.org/potentials") file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].") foreach(line ${linelist}) string(FIND ${line} " " blank) diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake index 529cefeab0..aa0c9e1833 100644 --- a/cmake/Modules/MPI4WIN.cmake +++ b/cmake/Modules/MPI4WIN.cmake @@ -1,16 +1,25 @@ # Download and configure custom MPICH files for Windows message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows") +set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball") +set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball") +set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball") +set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball") +mark_as_advanced(MPICH2_WIN64_DEVEL_URL) +mark_as_advanced(MPICH2_WIN32_DEVEL_URL) +mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) +mark_as_advanced(MPICH2_WIN32_DEVEL_MD5) + include(ExternalProject) if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") ExternalProject_Add(mpi4win_build - URL https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz - URL_MD5 4939fdb59d13182fd5dd65211e469f14 + URL ${MPICH2_WIN64_DEVEL_URL} + URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" BUILD_BYPRODUCTS /lib/libmpi.a) else() ExternalProject_Add(mpi4win_build - URL https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz - URL_MD5 a61d153500dce44e21b755ee7257e031 + URL ${MPICH2_WIN32_DEVEL_URL} + URL_MD5 ${MPICH2_WIN32_DEVEL_MD5} CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" BUILD_BYPRODUCTS /lib/libmpi.a) endif() diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake index 5ab121f841..54eaab4795 100644 --- a/cmake/Modules/OpenCLLoader.cmake +++ b/cmake/Modules/OpenCLLoader.cmake @@ -1,11 +1,13 @@ message(STATUS "Downloading and building OpenCL loader library") +set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2020.12.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball") +set(OPENCL_LOADER_MD5 "011cdcbd41030be94f3fced6d763a52a" CACHE STRING "MD5 checksum of OpenCL loader tarball") +mark_as_advanced(OPENCL_LOADER_URL) +mark_as_advanced(OPENCL_LOADER_MD5) include(ExternalProject) -set(OPENCL_LOADER_URL "https://download.lammps.org/thirdparty/opencl-loader-2020.12.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball") -mark_as_advanced(OPENCL_LOADER_URL) ExternalProject_Add(opencl_loader - URL ${OPENCL_LOADER_URL} - URL_MD5 011cdcbd41030be94f3fced6d763a52a + URL ${OPENCL_LOADER_URL} + URL_MD5 ${OPENCL_LOADER_MD5} SOURCE_DIR "${CMAKE_BINARY_DIR}/opencl_loader-src" BINARY_DIR "${CMAKE_BINARY_DIR}/opencl_loader-build" CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS} diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 9aa917144b..b706537825 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -131,7 +131,7 @@ if(GPU_API STREQUAL "CUDA") add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS}) - target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS}) + target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS}) if(CUDPP_OPT) target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) target_compile_definitions(gpu PRIVATE -DUSE_CUDPP) @@ -218,7 +218,7 @@ elseif(GPU_API STREQUAL "HIP") if(NOT DEFINED HIP_PLATFORM) if(NOT DEFINED ENV{HIP_PLATFORM}) - set(HIP_PLATFORM "hcc" CACHE PATH "HIP Platform to be used during compilation") + set(HIP_PLATFORM "amd" CACHE PATH "HIP Platform to be used during compilation") else() set(HIP_PLATFORM $ENV{HIP_PLATFORM} CACHE PATH "HIP Platform used during compilation") endif() @@ -226,7 +226,7 @@ elseif(GPU_API STREQUAL "HIP") set(ENV{HIP_PLATFORM} ${HIP_PLATFORM}) - if(HIP_PLATFORM STREQUAL "hcc") + if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd") set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture") elseif(HIP_PLATFORM STREQUAL "nvcc") find_package(CUDA REQUIRED) @@ -284,7 +284,7 @@ elseif(GPU_API STREQUAL "HIP") set(CUBIN_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin") set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h") - if(HIP_PLATFORM STREQUAL "hcc") + if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd") configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY) if(HIP_COMPILER STREQUAL "clang") @@ -338,11 +338,16 @@ elseif(GPU_API STREQUAL "HIP") if(DOWNLOAD_CUB) message(STATUS "CUB download requested") + set(CUB_URL "https://github.com/NVlabs/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball") + set(CUB_MD5 "1cf595beacafff104700921bac8519f3" CACHE STRING "MD5 checksum of CUB tarball") + mark_as_advanced(CUB_URL) + mark_as_advanced(CUB_MD5) + include(ExternalProject) ExternalProject_Add(CUB - GIT_REPOSITORY https://github.com/NVlabs/cub - TIMEOUT 5 + URL ${CUB_URL} + URL_MD5 ${CUB_MD5} PREFIX "${CMAKE_CURRENT_BINARY_DIR}" CONFIGURE_COMMAND "" BUILD_COMMAND "" @@ -354,7 +359,7 @@ elseif(GPU_API STREQUAL "HIP") else() find_package(CUB) if(NOT CUB_FOUND) - message(FATAL_ERROR "CUB library not found. Help CMake to find it by setting CUB_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it") + message(FATAL_ERROR "CUB library not found. Help CMake to find it by setting CUB_INCLUDE_DIR, or set DOWNLOAD_CUB=ON to download it") endif() endif() @@ -381,6 +386,12 @@ elseif(GPU_API STREQUAL "HIP") target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_HCC__) target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include) + elseif(HIP_PLATFORM STREQUAL "amd") + target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_AMD__) + target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include) + + target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_AMD__) + target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include) endif() target_link_libraries(lammps PRIVATE gpu) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 5482d3071c..2a2a1cde78 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -35,9 +35,13 @@ if(DOWNLOAD_KIM) include(ExternalProject) enable_language(C) enable_language(Fortran) + set(KIM_URL "https://s3.openkim.org/kim-api/kim-api-2.2.1.txz" CACHE STRING "URL for KIM tarball") + set(KIM_MD5 "ae1ddda2ef7017ea07934e519d023dca" CACHE STRING "MD5 checksum of KIM tarball") + mark_as_advanced(KIM_URL) + mark_as_advanced(KIM_MD5) ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.2.1.txz - URL_MD5 ae1ddda2ef7017ea07934e519d023dca + URL ${KIM_URL} + URL_MD5 ${KIM_MD5} BINARY_DIR build CMAKE_ARGS ${CMAKE_REQUEST_PIC} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 1dfb0bf389..1f00516e08 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -37,9 +37,13 @@ if(DOWNLOAD_KOKKOS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) + set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.3.01.tar.gz" CACHE STRING "URL for KOKKOS tarball") + set(KOKKOS_MD5 "08201d1c7cf5bc458ce0f5b44a629d5a" CACHE STRING "MD5 checksum of KOKKOS tarball") + mark_as_advanced(KOKKOS_URL) + mark_as_advanced(KOKKOS_MD5) ExternalProject_Add(kokkos_build - URL https://github.com/kokkos/kokkos/archive/3.3.01.tar.gz - URL_MD5 08201d1c7cf5bc458ce0f5b44a629d5a + URL ${KOKKOS_URL} + URL_MD5 ${KOKKOS_MD5} CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS} BUILD_BYPRODUCTS /lib/libkokkoscore.a ) diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index e66f83fa43..ddf31a68ed 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -15,10 +15,14 @@ endif() option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT}) if(DOWNLOAD_LATTE) message(STATUS "LATTE download requested - we will build our own") + set(LATTE_URL "https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" CACHE STRING "URL for LATTE tarball") + set(LATTE_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTE tarball") + mark_as_advanced(LATTE_URL) + mark_as_advanced(LATTE_MD5) include(ExternalProject) ExternalProject_Add(latte_build - URL https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz - URL_MD5 820e73a457ced178c08c71389a385de7 + URL ${LATTE_URL} + URL_MD5 ${LATTE_MD5} SOURCE_SUBDIR cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES} diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index 6cb389fb13..6ac62cb012 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -7,10 +7,15 @@ else() endif() option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT}) if(DOWNLOAD_MSCG) + set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" CACHE STRING "URL for MSCG tarball") + set(MSCG_MD5 "8c45e269ee13f60b303edd7823866a91" CACHE STRING "MD5 checksum of MSCG tarball") + mark_as_advanced(MSCG_URL) + mark_as_advanced(MSCG_MD5) + include(ExternalProject) ExternalProject_Add(mscg_build - URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz - URL_MD5 8c45e269ee13f60b303edd7823866a91 + URL ${MSCG_URL} + URL_MD5 ${MSCG_MD5} SOURCE_SUBDIR src/CMake CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 53abf5771a..8719e8179d 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -53,10 +53,16 @@ if(DOWNLOAD_PLUMED) elseif(PLUMED_MODE STREQUAL "RUNTIME") set(PLUMED_BUILD_BYPRODUCTS "/lib/libplumedWrapper.a") endif() + + set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz" CACHE STRING "URL for PLUMED tarball") + set(PLUMED_MD5 "95f29dd0c067577f11972ff90dfc7d12" CACHE STRING "MD5 checksum of PLUMED tarball") + mark_as_advanced(PLUMED_URL) + mark_as_advanced(PLUMED_MD5) + include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz - URL_MD5 95f29dd0c067577f11972ff90dfc7d12 + URL ${PLUMED_URL} + URL_MD5 ${PLUMED_MD5} BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake index dc5c400c36..fd355420c3 100644 --- a/cmake/Modules/Packages/USER-SCAFACOS.cmake +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -14,15 +14,19 @@ endif() option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) if(DOWNLOAD_SCAFACOS) message(STATUS "ScaFaCoS download requested - we will build our own") + set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" CACHE STRING "URL for SCAFACOS tarball") + set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball") + mark_as_advanced(SCAFACOS_URL) + mark_as_advanced(SCAFACOS_MD5) # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later. - file(DOWNLOAD https://download.lammps.org/thirdparty/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff + file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032) include(ExternalProject) ExternalProject_Add(scafacos_build - URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz - URL_MD5 bd46d74e3296bd8a444d731bb10c1738 + URL ${SCAFACOS_URL} + URL_MD5 ${SCAFACOS_MD5} PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff CONFIGURE_COMMAND /configure --prefix= --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake index 67f4aae99d..6d941f9798 100644 --- a/cmake/Modules/Packages/USER-SMD.cmake +++ b/cmake/Modules/Packages/USER-SMD.cmake @@ -7,10 +7,14 @@ endif() option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT}) if(DOWNLOAD_EIGEN3) message(STATUS "Eigen3 download requested - we will build our own") + set(EIGEN3_URL "https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz" CACHE STRING "URL for Eigen3 tarball") + set(EIGEN3_MD5 "9e30f67e8531477de4117506fe44669b" CACHE STRING "MD5 checksum of Eigen3 tarball") + mark_as_advanced(EIGEN3_URL) + mark_as_advanced(EIGEN3_MD5) include(ExternalProject) ExternalProject_Add(Eigen3_build - URL https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz - URL_MD5 9e30f67e8531477de4117506fe44669b + URL ${EIGEN3_URL} + URL_MD5 ${EIGEN3_MD5} CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" ) ExternalProject_get_property(Eigen3_build SOURCE_DIR) diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 1d6893a978..7feea4c52e 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -7,6 +7,11 @@ endif() option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT}) if(DOWNLOAD_VORO) message(STATUS "Voro++ download requested - we will build our own") + set(VORO_URL "${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz" CACHE STRING "URL for Voro++ tarball") + set(VORO_MD5 "2338b824c3b7b25590e18e8df5d68af9" CACHE STRING "MD5 checksum for Voro++ tarball") + mark_as_advanced(VORO_URL) + mark_as_advanced(VORO_MD5) + include(ExternalProject) if(BUILD_SHARED_LIBS) @@ -22,8 +27,8 @@ if(DOWNLOAD_VORO) endif() ExternalProject_Add(voro_build - URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz - URL_MD5 2338b824c3b7b25590e18e8df5d68af9 + URL ${VORO_URL} + URL_MD5 ${VORO_MD5} PATCH_COMMAND patch -b -p0 < ${LAMMPS_LIB_SOURCE_DIR}/voronoi/voro-make.patch CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake index f2ba34e1b6..c50773568c 100644 --- a/cmake/Modules/YAML.cmake +++ b/cmake/Modules/YAML.cmake @@ -2,10 +2,13 @@ message(STATUS "Downloading and building YAML library") include(ExternalProject) set(YAML_URL "https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" CACHE STRING "URL for libyaml tarball") +set(YAML_MD5 "bb15429d8fb787e7d3f1c83ae129a999" CACHE STRING "MD5 checksum of libyaml tarball") mark_as_advanced(YAML_URL) +mark_as_advanced(YAML_MD5) + ExternalProject_Add(libyaml URL ${YAML_URL} - URL_MD5 bb15429d8fb787e7d3f1c83ae129a999 + URL_MD5 ${YAML_MD5} SOURCE_DIR "${CMAKE_BINARY_DIR}/yaml-src" BINARY_DIR "${CMAKE_BINARY_DIR}/yaml-build" CONFIGURE_COMMAND /configure ${CONFIGURE_REQUEST_PIC} diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 2081dc4bcd..3af018c656 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -125,7 +125,7 @@ CMake build # default is sm_50 -D HIP_ARCH=value # primary GPU hardware choice for GPU_API=hip # value depends on selected HIP_PLATFORM - # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc + # default is 'gfx906' for HIP_PLATFORM=amd and 'sm_50' for HIP_PLATFORM=nvcc -D HIP_USE_DEVICE_SORT=value # enables GPU sorting # value = yes (default) or no -D CUDPP_OPT=value # use GPU binning on with CUDA (should be off for modern GPUs) @@ -169,17 +169,24 @@ desired, you can set :code:`USE_STATIC_OPENCL_LOADER` to :code:`no`. If you are compiling with HIP, note that before running CMake you will have to set appropriate environment variables. Some variables such as -:code:`HCC_AMDGPU_TARGET` or :code:`CUDA_PATH` are necessary for :code:`hipcc` +:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc` and the linker to work correctly. .. code:: bash - # AMDGPU target + # AMDGPU target (ROCm <= 4.0) export HIP_PLATFORM=hcc export HCC_AMDGPU_TARGET=gfx906 cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc .. make -j 4 +.. code:: bash + + # AMDGPU target (ROCm >= 4.1) + export HIP_PLATFORM=amd + cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc .. + make -j 4 + .. code:: bash # CUDA target (not recommended, use GPU_ARCH=cuda) diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 4487dff11c..52753ee1b4 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -4,10 +4,10 @@ Adding tests for unit testing This section discusses adding or expanding tests for the unit test infrastructure included into the LAMMPS source code distribution. Unlike example inputs, unit tests focus on testing the "local" behavior -of individual features, tend to run very fast, and should be set up to -cover as much of the added code as possible. When contributing code to -the distribution, the LAMMPS developers will appreciate if additions -to the integrated unit test facility are included. +of individual features, tend to run fast, and should be set up to cover +as much of the added code as possible. When contributing code to the +distribution, the LAMMPS developers will appreciate if additions to the +integrated unit test facility are included. Given the complex nature of MD simulations where many operations can only be performed when suitable "real" simulation environment has been @@ -50,6 +50,9 @@ available: * - File name: - Test name: - Description: + * - ``test_argutils.cpp`` + - ArgInfo + - Tests for ``ArgInfo`` class used by LAMMPS * - ``test_fmtlib.cpp`` - FmtLib - Tests for ``fmtlib::`` functions used by LAMMPS @@ -155,23 +158,27 @@ have the desired effect: { ASSERT_EQ(lmp->update->ntimestep, 0); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_timestep 10"); - if (!verbose) ::testing::internal::GetCapturedStdout(); + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 10"); + END_HIDE_OUTPUT(); ASSERT_EQ(lmp->update->ntimestep, 10); - if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_timestep 0"); - if (!verbose) ::testing::internal::GetCapturedStdout(); + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 0"); + END_HIDE_OUTPUT(); ASSERT_EQ(lmp->update->ntimestep, 0); + + TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10");); + TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep");); + TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 10");); + TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx");); } -Please note the use of the (global) verbose variable to control whether -the LAMMPS command will be silent by capturing the output or not. In -the default case, verbose == false, the test output will be compact and -not mixed with LAMMPS output. However setting the verbose flag (via -setting the ``TEST_ARGS`` environment variable, ``TEST_ARGS=-v``) can be -helpful to understand why tests fail unexpectedly. +Please note the use of the ``BEGIN_HIDE_OUTPUT`` and ``END_HIDE_OUTPUT`` +functions that will capture output from running LAMMPS. This is normally +discarded but by setting the verbose flag (via setting the ``TEST_ARGS`` +environment variable, ``TEST_ARGS=-v``) it can be printed and used to +understand why tests fail unexpectedly. Another complexity of these tests stems from the need to capture situations where LAMMPS will stop with an error, i.e. handle so-called @@ -210,6 +217,12 @@ The following test programs are currently available: * - ``test_lattice_region.cpp`` - LatticeRegion - Tests to validate the :doc:`lattice ` and :doc:`region ` commands + * - ``test_groups.cpp`` + - GroupTest + - Tests to validate the :doc:`group ` command + * - ``test_variables.cpp`` + - VariableTest + - Tests to validate the :doc:`variable ` command * - ``test_kim_commands.cpp`` - KimCommands - Tests for several commands from the :ref:`KIM package ` diff --git a/doc/src/Library_scatter.rst b/doc/src/Library_scatter.rst index 40a79c2d9b..b45f45f6fb 100644 --- a/doc/src/Library_scatter.rst +++ b/doc/src/Library_scatter.rst @@ -76,7 +76,7 @@ It documents the following functions: ----------------------- -.. doxygenfunction:: lammps_create_atoms(void *handle, int n, int *id, int *type, double *x, double *v, int *image, int bexpand) +.. doxygenfunction:: lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand) :project: progguide diff --git a/doc/src/Packages_standard.rst b/doc/src/Packages_standard.rst index ab9be69ab3..81623c8d4a 100644 --- a/doc/src/Packages_standard.rst +++ b/doc/src/Packages_standard.rst @@ -71,6 +71,8 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`PERI ` | Peridynamics models | :doc:`pair_style peri ` | peri | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ +| :ref:`PLUGIN ` | Plugin loader command | :doc:`plugin ` | plugins | no | ++----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`POEMS ` | coupled rigid body motion | :doc:`fix poems ` | rigid | int | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`PYTHON ` | embed Python code in an input script | :doc:`python ` | python | sys | diff --git a/doc/src/Python_module.rst b/doc/src/Python_module.rst index d2564986de..c19d4b0345 100644 --- a/doc/src/Python_module.rst +++ b/doc/src/Python_module.rst @@ -142,7 +142,7 @@ Style Constants Type Constants -------------- -.. py:data:: LMP_TYPE_SCALAR, LMP_TYLE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS +.. py:data:: LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS :type: int Constants in the :py:mod:`lammps` module to select what type of data diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst index cba117ad20..00c4cc8996 100644 --- a/doc/src/Python_neighbor.rst +++ b/doc/src/Python_neighbor.rst @@ -1,6 +1,43 @@ Neighbor list access ==================== +Access to neighbor lists is handled through a couple of wrapper classes +that allows to treat it like either a python list or a NumPy array. The +access procedure is similar to that of the C-library interface: use one +of the "find" functions to look up the index of the neighbor list in the +global table of neighbor lists and then get access to the neighbor list +data. The code sample below demonstrates reading the neighbor list data +using the NumPy access method. + +.. code-block:: python + + from lammps import lammps + import numpy as np + + lmp = lammps() + lmp.commands_string(""" + region box block -2 2 -2 2 -2 2 + lattice fcc 1.0 + create_box 1 box + create_atoms 1 box + mass 1 1.0 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 + run 0 post no""") + + # look up the neighbor list + nlidx = lmp.find_pair_neighlist('lj/cut') + nl = lmp.numpy.get_neighlist(nlidx) + tags = lmp.extract_atom('id') + print("half neighbor list with {} entries".format(nl.size)) + # print neighbor list contents + for i in range(0,nl.size): + idx, nlist = nl.get(i) + print("\natom {} with ID {} has {} neighbors:".format(idx,tags[idx],nlist.size)) + if nlist.size > 0: + for n in np.nditer(nlist): + print(" atom {} with ID {}".format(n,tags[n])) + **Methods:** * :py:meth:`lammps.get_neighlist() `: Get neighbor list for given index diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index d50112ac48..3a2857f383 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -138,8 +138,8 @@ vector or columns of the array had been listed one by one. E.g. these .. code-block:: LAMMPS compute myCOM all com/chunk - fix 1 all ave/histo 100 1 100 c_myCOM[*] file tmp1.com mode vector - fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector + fix 1 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[*] file tmp1.com mode vector + fix 2 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector If the fix ave/histo/weight command is used, exactly two values must be specified. If the values are vectors, they must be the same diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 1eefc4aeae..57bec679e4 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -29,6 +29,7 @@ Syntax gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) xmu = static yield criterion (unitless value between 0.0 and 1.0e4) dampflag = 0 or 1 if tangential damping force is excluded or included + optional keyword = *limit_damping*, limit damping to prevent attractive interaction .. parsed-literal:: @@ -95,7 +96,8 @@ Specifically, delta = radius - r = overlap of particle with wall, m_eff = mass of particle, and the effective radius of contact = RiRj/Ri+Rj is set to the radius of the particle. -The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu* and *dampflag* +The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu*, *dampflag*, +and the optional keyword *limit_damping* have the same meaning and units as those specified with the :doc:`pair_style gran/\* ` commands. This means a NULL can be used for either *Kt* or *gamma_t* as described on that page. If a diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 9ed5bb7bcc..0a252b162a 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -181,7 +181,8 @@ radius - r = overlap of particle with wall, m_eff = mass of particle, and the effective radius of contact is just the radius of the particle. -The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu* and *dampflag* +The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu*, *dampflag*, +and the optional keyword *limit_damping* have the same meaning and units as those specified with the :doc:`pair_style gran/\* ` commands. This means a NULL can be used for either *Kt* or *gamma_t* as described on that page. If a diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst index d3f87839e8..fbcacb5c76 100644 --- a/doc/src/pair_gran.rst +++ b/doc/src/pair_gran.rst @@ -26,7 +26,7 @@ Syntax .. code-block:: LAMMPS - pair_style style Kn Kt gamma_n gamma_t xmu dampflag + pair_style style Kn Kt gamma_n gamma_t xmu dampflag keyword * style = *gran/hooke* or *gran/hooke/history* or *gran/hertz/history* * Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) @@ -36,6 +36,13 @@ Syntax * xmu = static yield criterion (unitless value between 0.0 and 1.0e4) * dampflag = 0 or 1 if tangential damping force is excluded or included +* keyword = *limit_damping* + + .. parsed-literal:: + + *limit_damping* value = none + limit damping to prevent attractive interaction + .. note:: Versions of LAMMPS before 9Jan09 had different style names for @@ -54,6 +61,8 @@ Examples pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1 pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 + pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 limit_damping + Description """"""""""" @@ -208,6 +217,12 @@ potential is used as a sub-style of :doc:`pair_style hybrid `, then pair_coeff command to determine which atoms interact via a granular potential. +If two particles are moving away from each other while in contact, there +is a possibility that the particles could experience an effective attractive +force due to damping. If the *limit_damping* keyword is used, this option +will zero out the normal component of the force if there is an effective +attractive force. + ---------- .. include:: accel_styles.rst diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 80663b7d49..432fd29584 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -24,7 +24,7 @@ Examples pair_coeff * * hooke 1000.0 50.0 tangential linear_history 500.0 1.0 0.4 damping mass_velocity pair_style granular - pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 + pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 limit_damping pair_style granular pair_coeff * * hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping tsuji @@ -623,6 +623,14 @@ Finally, the twisting torque on each particle is given by: ---------- +If two particles are moving away from each other while in contact, there +is a possibility that the particles could experience an effective attractive +force due to damping. If the optional *limit_damping* keyword is used, this option +will zero out the normal component of the force if there is an effective +attractive force. This keyword cannot be used with the JKR or DMT models. + +---------- + The *granular* pair style can reproduce the behavior of the *pair gran/\** styles with the appropriate settings (some very minor differences can be expected due to corrections in @@ -657,6 +665,12 @@ then LAMMPS will use that cutoff for the specified atom type combination, and automatically set pairwise cutoffs for the remaining atom types. +If two particles are moving away from each other while in contact, there +is a possibility that the particles could experience an effective attractive +force due to damping. If the *limit_damping* keyword is used, this option +will zero out the normal component of the force if there is an effective +attractive force. This keyword cannot be used with the JKR or DMT models. + ---------- .. include:: accel_styles.rst diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst index 7d51fba868..e9e23afba8 100644 --- a/doc/src/rerun.rst +++ b/doc/src/rerun.rst @@ -15,7 +15,7 @@ Syntax .. parsed-literal:: - keyword = *first* or *last* or *every* or *skip* or *start* or *stop* or *dump* + keyword = *first* or *last* or *every* or *skip* or *start* or *stop* or *post* or *dump* *first* args = Nfirst Nfirst = dump timestep to start on *last* args = Nlast @@ -28,6 +28,7 @@ Syntax Nstart = timestep on which pseudo run will start *stop* args = Nstop Nstop = timestep to which pseudo run will end + *post* value = *yes* or *no* *dump* args = same as :doc:`read_dump ` command starting with its field arguments Examples @@ -154,6 +155,10 @@ Also note that an error will occur if you read a snapshot from the dump file with a timestep value larger than the *stop* setting you have specified. +The *post* keyword can be used to minimize the output to the screen that +happens after a *rerun* command, similar to the post keyword of the +:doc:`run command `. It is set to *no* by default. + The *dump* keyword is required and must be the last keyword specified. Its arguments are passed internally to the :doc:`read_dump ` command. The first argument following the *dump* keyword should be @@ -226,4 +231,4 @@ Default The option defaults are first = 0, last = a huge value (effectively infinity), start = same as first, stop = same as last, every = 0, skip -= 1; += 1, post = no; diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9689125753..402ce471cc 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2693,6 +2693,7 @@ representable Reproducibility reproducibility repuls +reqid rescale rescaled rescales diff --git a/examples/deposit/in.deposit.molecule.rigid-nve-small b/examples/deposit/in.deposit.molecule.rigid-nve-small new file mode 100644 index 0000000000..b2af77ac00 --- /dev/null +++ b/examples/deposit/in.deposit.molecule.rigid-nve-small @@ -0,0 +1,56 @@ +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +region slab block 0 5 0 5 8 9 + +group addatoms empty +region mobile block 0 5 0 5 2 INF +group mobile region mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nve/small molecule mol dimer +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 & + mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type & +# axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type & +# axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 diff --git a/examples/deposit/in.deposit.molecule.rigid-nvt-small b/examples/deposit/in.deposit.molecule.rigid-nvt-small new file mode 100644 index 0000000000..9ceb1b3984 --- /dev/null +++ b/examples/deposit/in.deposit.molecule.rigid-nvt-small @@ -0,0 +1,56 @@ +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +region slab block 0 5 0 5 8 9 + +group addatoms empty +region mobile block 0 5 0 5 2 INF +group mobile region mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 & + mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type & +# axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type & +# axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1 new file mode 100644 index 0000000000..792d3954c1 --- /dev/null +++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1 @@ -0,0 +1,218 @@ +LAMMPS (10 Mar 2021) + using 1 OpenMP thread(s) per MPI task +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011) + 1 by 1 by 1 MPI processor grid + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate +Created 350 atoms + create_atoms CPU = 0.001 seconds + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +Read molecule template dimer: + 1 molecules + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +region slab block 0 5 0 5 8 9 + +group addatoms empty +0 atoms in group addatoms +region mobile block 0 5 0 5 2 INF +group mobile region mobile +150 atoms in group mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nve/small molecule mol dimer + create bodies CPU = 0.000 seconds + 0 rigid bodies with 0 atoms + 1.0000000 = max distance from body owner to body atom +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468) + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 +WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes +Step Atoms Temp E_pair TotEng Press + 0 350 0 -6.9215833 -6.9215833 -1.0052629 + 100 352 1.0079368 -6.8875167 -6.8803581 -0.73353914 + 200 354 1.0081552 -6.8594643 -6.8452248 -0.70421276 + 300 356 1.0085803 -6.8171524 -6.7959042 -0.6917826 + 400 358 1.0099188 -6.7852701 -6.7570601 -0.70371699 + 500 360 1.0140221 -6.7493429 -6.7141338 -0.68415307 + 600 362 1.026148 -6.7105231 -6.6680032 -0.68314418 + 700 364 1.0683344 -6.6725162 -6.621154 -0.65747369 + 800 366 1.0958953 -6.6412275 -6.5813425 -0.68789615 + 900 368 1.1250034 -6.6101882 -6.541404 -0.66674346 + 1000 370 1.2326365 -6.5993719 -6.5160856 -0.69688655 + 1100 372 1.1397444 -6.5912865 -6.5070312 -0.6333041 + 1200 374 1.0514447 -6.5905753 -6.5062348 -0.71020272 + 1300 376 1.0033284 -6.5747792 -6.4880554 -0.65459641 + 1400 378 0.82996548 -6.5681806 -6.4913319 -0.60438595 + 1500 380 0.90239071 -6.5752982 -6.4862465 -0.66528503 + 1600 382 0.86403681 -6.5692212 -6.4787461 -0.65027922 + 1700 384 0.64748046 -6.5644242 -6.4927629 -0.63046709 + 1800 386 0.74288742 -6.5515741 -6.4649681 -0.67770665 + 1900 388 0.72584537 -6.5565195 -6.4676596 -0.66175025 + 2000 390 0.73351281 -6.5631154 -6.4690753 -0.64686647 + 2100 392 0.76490681 -6.5573734 -6.4549305 -0.68861526 + 2200 394 0.65926638 -6.5511574 -6.4591279 -0.71726284 + 2300 396 0.70267414 -6.5728555 -6.4708258 -0.64360436 + 2400 398 0.60523691 -6.5845973 -6.4933555 -0.63956839 + 2500 400 0.5103586 -6.5812006 -6.5014571 -0.68698448 + 2600 402 0.52401744 -6.6003358 -6.5156066 -0.68987222 + 2700 404 0.46421291 -6.5662747 -6.4887143 -0.72872856 + 2800 406 0.48254258 -6.5724266 -6.4892296 -0.75447872 + 2900 408 0.53073083 -6.5809842 -6.4866754 -0.67592283 + 3000 410 0.55314547 -6.5922077 -6.4910226 -0.74646953 + 3100 412 0.47150308 -6.5907273 -6.5020344 -0.64994935 + 3200 414 0.43047803 -6.5836315 -6.5004473 -0.79764713 + 3300 416 0.46289353 -6.5739439 -6.4821441 -0.76441674 + 3400 418 0.59724106 -6.5980575 -6.4766089 -0.73735626 + 3500 420 0.43571285 -6.5955972 -6.5048237 -0.64145941 + 3600 422 0.42461639 -6.6060271 -6.5154691 -0.70124484 + 3700 424 0.44323254 -6.6059723 -6.5092766 -0.74498147 + 3800 426 0.4037907 -6.592043 -6.5019958 -0.72171799 + 3900 428 0.41668443 -6.5975302 -6.5026079 -0.68327878 + 4000 430 0.44895183 -6.5958671 -6.4914597 -0.73939433 + 4100 432 0.39798052 -6.5952115 -6.5007833 -0.74871822 + 4200 434 0.45156734 -6.6237274 -6.5144772 -0.75111778 + 4300 436 0.48297356 -6.6395283 -6.5204465 -0.76105913 + 4400 438 0.43595234 -6.6347133 -6.5252276 -0.72858275 + 4500 440 0.44683726 -6.6385398 -6.5242916 -0.74280051 + 4600 442 0.47875512 -6.6419903 -6.5174274 -0.75579572 + 4700 444 0.43972605 -6.6406078 -6.5242388 -0.72196509 + 4800 446 0.43572615 -6.6495404 -6.5323047 -0.7135049 + 4900 448 0.38063437 -6.6432385 -6.5391588 -0.77087429 + 5000 450 0.4239223 -6.6617795 -6.5440233 -0.784531 + 5100 452 0.37201988 -6.6581813 -6.5532421 -0.74611403 + 5200 454 0.41765777 -6.6661321 -6.5465385 -0.75422239 + 5300 456 0.38015287 -6.6606624 -6.5502013 -0.78866702 + 5400 458 0.40549607 -6.6807118 -6.5611878 -0.78932883 + 5500 460 0.34444407 -6.6720564 -6.5690976 -0.77859171 + 5600 462 0.36572308 -6.6730078 -6.5621827 -0.85672419 + 5700 464 0.40055073 -6.6976989 -6.574685 -0.74251563 + 5800 466 0.36037213 -6.7022014 -6.5900685 -0.66239625 + 5900 468 0.32810921 -6.6952135 -6.591803 -0.83981757 + 6000 470 0.35110886 -6.6986862 -6.5866302 -0.82474047 + 6100 472 0.29965884 -6.6839503 -6.5871326 -0.7864913 + 6200 474 0.32402637 -6.6902745 -6.5843165 -0.74531083 + 6300 476 0.35042653 -6.6990084 -6.5830585 -0.74839967 + 6400 478 0.32695511 -6.6909459 -6.5815048 -0.76549489 + 6500 480 0.35209088 -6.6902987 -6.5711013 -0.71281516 + 6600 482 0.354106 -6.6890268 -6.567808 -0.81897158 + 6700 484 0.3504816 -6.681739 -6.5604463 -0.811609 + 6800 486 0.37396733 -6.7018369 -6.5710253 -0.80383296 + 6900 488 0.36435774 -6.7010114 -6.5722169 -0.72063651 + 7000 490 0.35631012 -6.7089806 -6.581727 -0.74152078 + 7100 492 0.37646659 -6.719154 -6.5833352 -0.77739001 + 7200 494 0.36546269 -6.7223269 -6.5891623 -0.8288767 + 7300 496 0.37688206 -6.7457243 -6.607053 -0.80062121 + 7400 498 0.30331409 -6.7284953 -6.6158184 -0.79894584 + 7500 500 0.30382936 -6.7333804 -6.6194444 -0.86924602 + 7600 502 0.30163143 -6.7294737 -6.6153104 -0.7689497 + 7700 504 0.30281215 -6.7233976 -6.6077402 -0.8557548 + 7800 506 0.33378009 -6.7244958 -6.5958651 -0.82584084 + 7900 508 0.31843128 -6.7250998 -6.6013002 -0.82424684 + 8000 510 0.35912946 -6.7399052 -6.5990701 -0.81879575 + 8100 512 0.31405017 -6.733487 -6.6092777 -0.72940457 + 8200 514 0.30475 -6.7271485 -6.6056043 -0.87958287 + 8300 516 0.30717434 -6.7277574 -6.6042329 -0.81700937 + 8400 518 0.33032462 -6.7382165 -6.6043011 -0.75436496 + 8500 520 0.32218568 -6.7351971 -6.6035347 -0.77661738 + 8600 522 0.30922651 -6.7275431 -6.6001797 -0.85334327 + 8700 524 0.30728021 -6.7237477 -6.5962029 -0.94977016 + 8800 526 0.31061903 -6.7181672 -6.5882505 -0.86132456 + 8900 528 0.33543344 -6.728929 -6.5875768 -0.87545919 + 9000 530 0.31887735 -6.7265066 -6.5911341 -0.76892061 + 9100 532 0.31888326 -6.7216274 -6.5852629 -0.83190298 + 9200 534 0.33310892 -6.7111349 -6.567661 -0.94282671 + 9300 536 0.34737171 -6.722515 -6.5718361 -0.95235602 + 9400 538 0.32752858 -6.7246204 -6.5815549 -0.86227131 + 9500 540 0.30665764 -6.7225391 -6.5876665 -0.87144326 + 9600 542 0.32747382 -6.7149245 -6.5699176 -0.86863105 + 9700 544 0.32463079 -6.7205757 -6.5758643 -0.85393932 + 9800 546 0.31517825 -6.7178961 -6.5764699 -0.81017759 + 9900 548 0.33649933 -6.7380644 -6.5860871 -0.80769312 + 10000 550 0.37394555 -6.7612874 -6.5913121 -0.82102213 +Loop time of 16.7275 on 1 procs for 10000 steps with 550 atoms + +Performance: 258256.688 tau/day, 597.816 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.2508 | 9.2508 | 9.2508 | 0.0 | 55.30 +Bond | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.13 +Neigh | 4.5325 | 4.5325 | 4.5325 | 0.0 | 27.10 +Comm | 0.62777 | 0.62777 | 0.62777 | 0.0 | 3.75 +Output | 0.006916 | 0.006916 | 0.006916 | 0.0 | 0.04 +Modify | 2.218 | 2.218 | 2.218 | 0.0 | 13.26 +Other | | 0.07002 | | | 0.42 + +Nlocal: 550.000 ave 550 max 550 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2344.00 ave 2344 max 2344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 36607.0 ave 36607 max 36607 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36607 +Ave neighs/atom = 66.558182 +Ave special neighs/atom = 0.36363636 +Neighbor list builds = 847 +Dangerous builds = 0 +Total wall time: 0:00:16 diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4 new file mode 100644 index 0000000000..e9158cd7ec --- /dev/null +++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4 @@ -0,0 +1,218 @@ +LAMMPS (10 Mar 2021) + using 1 OpenMP thread(s) per MPI task +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011) + 1 by 1 by 4 MPI processor grid + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate +Created 350 atoms + create_atoms CPU = 0.002 seconds + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +Read molecule template dimer: + 1 molecules + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +region slab block 0 5 0 5 8 9 + +group addatoms empty +0 atoms in group addatoms +region mobile block 0 5 0 5 2 INF +group mobile region mobile +150 atoms in group mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nve/small molecule mol dimer + create bodies CPU = 0.000 seconds + 0 rigid bodies with 0 atoms + 1.0000000 = max distance from body owner to body atom +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468) + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 +WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.852 | 6.302 Mbytes +Step Atoms Temp E_pair TotEng Press + 0 350 0 -6.9215833 -6.9215833 -1.0052629 + 100 352 1.0079368 -6.8946578 -6.8874992 -0.73775337 + 200 354 1.0081552 -6.8645575 -6.850318 -0.69629729 + 300 356 1.0085803 -6.821677 -6.8004288 -0.69532657 + 400 358 1.0099188 -6.7837923 -6.7555822 -0.68879568 + 500 360 1.0140221 -6.7446709 -6.7094618 -0.72991641 + 600 362 1.026146 -6.7129201 -6.6704003 -0.67063836 + 700 364 1.0683193 -6.6776523 -6.6262908 -0.65572472 + 800 366 1.0958894 -6.6402029 -6.5803182 -0.66307282 + 900 368 1.1231769 -6.6050912 -6.5364187 -0.64076928 + 1000 370 1.1976289 -6.5942508 -6.51333 -0.69249047 + 1100 372 1.05061 -6.5772306 -6.4995645 -0.6307289 + 1200 374 0.93723829 -6.5732962 -6.4981166 -0.64963821 + 1300 376 0.93899122 -6.5578418 -6.476679 -0.65096688 + 1400 378 0.87050694 -6.546852 -6.4662495 -0.67613401 + 1500 380 0.84462904 -6.5400883 -6.4567368 -0.64376986 + 1600 382 0.92417795 -6.5611292 -6.4643567 -0.62092779 + 1700 384 0.67296541 -6.5589985 -6.4845167 -0.6779111 + 1800 386 0.87159158 -6.5655058 -6.4638954 -0.6582786 + 1900 388 0.67504975 -6.5772537 -6.4946123 -0.665098 + 2000 390 0.65034978 -6.5717854 -6.4884072 -0.73162072 + 2100 392 0.63389859 -6.5652907 -6.4803935 -0.64937411 + 2200 394 0.6265637 -6.5582412 -6.4707767 -0.70819854 + 2300 396 0.85352983 -6.5750751 -6.4511408 -0.69995918 + 2400 398 0.69792348 -6.5938659 -6.4886513 -0.63755214 + 2500 400 0.45320495 -6.595022 -6.5242087 -0.70462183 + 2600 402 0.46824374 -6.5697613 -6.4940502 -0.75497893 + 2700 404 0.46605975 -6.5599272 -6.4820583 -0.66778506 + 2800 406 0.50637604 -6.5700492 -6.482743 -0.63812082 + 2900 408 0.55335921 -6.5873352 -6.4890054 -0.62891652 + 3000 410 0.51731142 -6.5890566 -6.4944264 -0.64305355 + 3100 412 0.59439734 -6.6003127 -6.4885025 -0.67140541 + 3200 414 0.53413632 -6.595564 -6.4923492 -0.76242248 + 3300 416 0.49221593 -6.5990831 -6.5014681 -0.71330819 + 3400 418 0.55006126 -6.6015725 -6.4897179 -0.72044309 + 3500 420 0.49065348 -6.6329864 -6.5307669 -0.65775397 + 3600 422 0.41907335 -6.6219753 -6.5325995 -0.75936391 + 3700 424 0.38720116 -6.6153349 -6.5308629 -0.74166397 + 3800 426 0.40625994 -6.6150209 -6.5244231 -0.7595111 + 3900 428 0.40460547 -6.6122642 -6.5200936 -0.70484465 + 4000 430 0.45014991 -6.6254404 -6.5207544 -0.70069933 + 4100 432 0.44820466 -6.640222 -6.5338771 -0.805972 + 4200 434 0.39767521 -6.6450316 -6.5488199 -0.72841414 + 4300 436 0.4155331 -6.6547917 -6.5523381 -0.6894484 + 4400 438 0.43034353 -6.6615074 -6.5534303 -0.74026062 + 4500 440 0.38062977 -6.6541618 -6.5568417 -0.85911194 + 4600 442 0.39357419 -6.6522517 -6.5498512 -0.66232114 + 4700 444 0.40296801 -6.6647029 -6.5580616 -0.67307577 + 4800 446 0.38194993 -6.6510248 -6.548258 -0.77887746 + 4900 448 0.40739835 -6.6601751 -6.5487771 -0.84146416 + 5000 450 0.38392807 -6.6560665 -6.5494198 -0.77343399 + 5100 452 0.35209286 -6.6481476 -6.5488294 -0.68065755 + 5200 454 0.41355143 -6.6615988 -6.543181 -0.81611092 + 5300 456 0.42200484 -6.6627494 -6.5401273 -0.7774134 + 5400 458 0.37764326 -6.661431 -6.550117 -0.72187808 + 5500 460 0.41857405 -6.6674232 -6.542306 -0.74929745 + 5600 462 0.41682611 -6.6710961 -6.5447852 -0.7557454 + 5700 464 0.44396148 -6.6924346 -6.5560887 -0.78018312 + 5800 466 0.37058077 -6.6865013 -6.5711919 -0.74146125 + 5900 468 0.346812 -6.681215 -6.57191 -0.81184233 + 6000 470 0.34919462 -6.6827931 -6.571348 -0.87330821 + 6100 472 0.39360936 -6.6933359 -6.5661634 -0.79237598 + 6200 474 0.33270778 -6.6847095 -6.5759127 -0.77978526 + 6300 476 0.35973804 -6.6951254 -6.5760944 -0.80340174 + 6400 478 0.38124318 -6.7045984 -6.5769857 -0.81628407 + 6500 480 0.41188302 -6.7133356 -6.573896 -0.7940289 + 6600 482 0.36998039 -6.7079555 -6.5813025 -0.75055442 + 6700 484 0.37615026 -6.722917 -6.592741 -0.76534055 + 6800 486 0.3466597 -6.7188712 -6.5976116 -0.77986211 + 6900 488 0.32902492 -6.7247054 -6.6084005 -0.75702458 + 7000 490 0.31856427 -6.7167709 -6.6029979 -0.76014555 + 7100 492 0.30233891 -6.7144406 -6.6053651 -0.96246708 + 7200 494 0.32557309 -6.7315347 -6.6129049 -0.8122153 + 7300 496 0.29919611 -6.7186327 -6.6085455 -0.71917931 + 7400 498 0.29778169 -6.7259455 -6.6153238 -0.88199391 + 7500 500 0.35535305 -6.7419073 -6.6086499 -0.90344083 + 7600 502 0.31979187 -6.7326802 -6.6116434 -0.78324572 + 7700 504 0.30821359 -6.72895 -6.6112295 -0.81363335 + 7800 506 0.31374993 -6.7255461 -6.6046346 -0.89904197 + 7900 508 0.29072338 -6.7177355 -6.6047082 -0.81423073 + 8000 510 0.30557494 -6.7208283 -6.600995 -0.85853575 + 8100 512 0.30521237 -6.726874 -6.6061601 -0.75361257 + 8200 514 0.29622226 -6.7152225 -6.5970794 -0.85766132 + 8300 516 0.28337698 -6.7023552 -6.5884003 -0.8985415 + 8400 518 0.32860902 -6.7211074 -6.5878875 -0.89758921 + 8500 520 0.35483743 -6.7406183 -6.5956126 -0.77602077 + 8600 522 0.32928486 -6.7326607 -6.5970358 -0.75070137 + 8700 524 0.36008106 -6.7474714 -6.5980103 -0.87093836 + 8800 526 0.36082301 -6.743579 -6.5926644 -0.90132107 + 8900 528 0.35010285 -6.7501553 -6.6026214 -0.85238959 + 9000 530 0.31513985 -6.7411795 -6.6073937 -0.75884529 + 9100 532 0.30895083 -6.7421063 -6.6099891 -0.74482692 + 9200 534 0.33631849 -6.751265 -6.6064087 -0.95632911 + 9300 536 0.33306096 -6.759187 -6.6147156 -0.76275935 + 9400 538 0.34582537 -6.7706766 -6.619619 -0.72251598 + 9500 540 0.32003146 -6.772057 -6.6313024 -0.88195851 + 9600 542 0.32439637 -6.7743569 -6.6307127 -0.90233104 + 9700 544 0.33988235 -6.7763721 -6.624862 -0.85185581 + 9800 546 0.32877587 -6.7744977 -6.62697 -0.8550905 + 9900 548 0.29570051 -6.7623752 -6.6288243 -1.0371157 + 10000 550 0.33675914 -6.7757315 -6.6226591 -1.0082157 +Loop time of 16.2553 on 4 procs for 10000 steps with 550 atoms + +Performance: 265759.101 tau/day, 615.183 timesteps/s +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034051 | 2.6646 | 8.0317 | 200.7 | 16.39 +Bond | 0.0022626 | 0.0072971 | 0.019437 | 8.3 | 0.04 +Neigh | 0.018657 | 1.218 | 3.7621 | 137.5 | 7.49 +Comm | 1.1497 | 6.7957 | 12.192 | 164.2 | 41.81 +Output | 0.010692 | 0.01431 | 0.019901 | 3.2 | 0.09 +Modify | 3.1502 | 5.3779 | 11.342 | 149.0 | 33.08 +Other | | 0.1775 | | | 1.09 + +Nlocal: 137.500 ave 299 max 2 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1903.75 ave 2686 max 529 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 9209.75 ave 23206 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 36839 +Ave neighs/atom = 66.980000 +Ave special neighs/atom = 0.36363636 +Neighbor list builds = 829 +Dangerous builds = 0 +Total wall time: 0:00:16 diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1 new file mode 100644 index 0000000000..5abc557d8b --- /dev/null +++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1 @@ -0,0 +1,218 @@ +LAMMPS (10 Mar 2021) + using 1 OpenMP thread(s) per MPI task +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011) + 1 by 1 by 1 MPI processor grid + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate +Created 350 atoms + create_atoms CPU = 0.001 seconds + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +Read molecule template dimer: + 1 molecules + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +region slab block 0 5 0 5 8 9 + +group addatoms empty +0 atoms in group addatoms +region mobile block 0 5 0 5 2 INF +group mobile region mobile +150 atoms in group mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer + create bodies CPU = 0.000 seconds + 0 rigid bodies with 0 atoms + 1.0000000 = max distance from body owner to body atom +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468) + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 +WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes +Step Atoms Temp E_pair TotEng Press + 0 350 0 -6.9215833 -6.9215833 -1.0052629 + 100 352 1.0079368 -6.8875167 -6.8803581 -0.73353914 + 200 354 1.0081552 -6.8594643 -6.8452248 -0.70421276 + 300 356 1.0085803 -6.8171524 -6.7959042 -0.6917826 + 400 358 1.0099188 -6.7852701 -6.7570601 -0.70371699 + 500 360 1.0140221 -6.7493429 -6.7141338 -0.68415307 + 600 362 1.026148 -6.7105231 -6.6680032 -0.68314418 + 700 364 1.0683344 -6.6725162 -6.621154 -0.65747369 + 800 366 1.0958953 -6.6412275 -6.5813425 -0.68789615 + 900 368 1.1250034 -6.6101882 -6.541404 -0.66674346 + 1000 370 1.2326365 -6.5993719 -6.5160856 -0.69688655 + 1100 372 1.1397444 -6.5912865 -6.5070312 -0.6333041 + 1200 374 1.0514447 -6.5905753 -6.5062348 -0.71020272 + 1300 376 1.0033284 -6.5747792 -6.4880554 -0.65459641 + 1400 378 0.82996548 -6.5681806 -6.4913319 -0.60438595 + 1500 380 0.90239071 -6.5752982 -6.4862465 -0.66528503 + 1600 382 0.86403681 -6.5692212 -6.4787461 -0.65027922 + 1700 384 0.64748046 -6.5644242 -6.4927629 -0.63046709 + 1800 386 0.74288742 -6.5515741 -6.4649681 -0.67770665 + 1900 388 0.72584537 -6.5565195 -6.4676596 -0.66175025 + 2000 390 0.73351281 -6.5631154 -6.4690753 -0.64686647 + 2100 392 0.76490681 -6.5573734 -6.4549305 -0.68861526 + 2200 394 0.65926638 -6.5511574 -6.4591279 -0.71726284 + 2300 396 0.70267414 -6.5728555 -6.4708258 -0.64360436 + 2400 398 0.60523691 -6.5845973 -6.4933555 -0.63956839 + 2500 400 0.5103586 -6.5812006 -6.5014571 -0.68698448 + 2600 402 0.52401744 -6.6003358 -6.5156066 -0.68987222 + 2700 404 0.46421291 -6.5662747 -6.4887143 -0.72872856 + 2800 406 0.48254258 -6.5724266 -6.4892296 -0.75447872 + 2900 408 0.53073083 -6.5809842 -6.4866754 -0.67592283 + 3000 410 0.55314547 -6.5922077 -6.4910226 -0.74646953 + 3100 412 0.47150308 -6.5907273 -6.5020344 -0.64994935 + 3200 414 0.43047803 -6.5836315 -6.5004473 -0.79764713 + 3300 416 0.46289353 -6.5739439 -6.4821441 -0.76441674 + 3400 418 0.59724106 -6.5980575 -6.4766089 -0.73735626 + 3500 420 0.43571285 -6.5955972 -6.5048237 -0.64145941 + 3600 422 0.42461639 -6.6060271 -6.5154691 -0.70124484 + 3700 424 0.44323254 -6.6059723 -6.5092766 -0.74498147 + 3800 426 0.4037907 -6.592043 -6.5019958 -0.72171799 + 3900 428 0.41668443 -6.5975302 -6.5026079 -0.68327878 + 4000 430 0.44895183 -6.5958671 -6.4914597 -0.73939433 + 4100 432 0.39798052 -6.5952115 -6.5007833 -0.74871822 + 4200 434 0.45156734 -6.6237274 -6.5144772 -0.75111778 + 4300 436 0.48297356 -6.6395283 -6.5204465 -0.76105913 + 4400 438 0.43595234 -6.6347133 -6.5252276 -0.72858275 + 4500 440 0.44683726 -6.6385398 -6.5242916 -0.74280051 + 4600 442 0.47875512 -6.6419903 -6.5174274 -0.75579572 + 4700 444 0.43972605 -6.6406078 -6.5242388 -0.72196509 + 4800 446 0.43572615 -6.6495404 -6.5323047 -0.7135049 + 4900 448 0.38063437 -6.6432385 -6.5391588 -0.77087429 + 5000 450 0.4239223 -6.6617795 -6.5440233 -0.784531 + 5100 452 0.37201988 -6.6581813 -6.5532421 -0.74611403 + 5200 454 0.41765777 -6.6661321 -6.5465385 -0.75422239 + 5300 456 0.38015287 -6.6606624 -6.5502013 -0.78866702 + 5400 458 0.40549607 -6.6807118 -6.5611878 -0.78932883 + 5500 460 0.34444407 -6.6720564 -6.5690976 -0.77859171 + 5600 462 0.36572308 -6.6730078 -6.5621827 -0.85672419 + 5700 464 0.40055073 -6.6976989 -6.574685 -0.74251563 + 5800 466 0.36037213 -6.7022014 -6.5900685 -0.66239625 + 5900 468 0.32810921 -6.6952135 -6.591803 -0.83981757 + 6000 470 0.35110886 -6.6986862 -6.5866302 -0.82474047 + 6100 472 0.29965884 -6.6839503 -6.5871326 -0.7864913 + 6200 474 0.32402637 -6.6902745 -6.5843165 -0.74531083 + 6300 476 0.35042653 -6.6990084 -6.5830585 -0.74839967 + 6400 478 0.32695511 -6.6909459 -6.5815048 -0.76549489 + 6500 480 0.35209088 -6.6902987 -6.5711013 -0.71281516 + 6600 482 0.354106 -6.6890268 -6.567808 -0.81897158 + 6700 484 0.3504816 -6.681739 -6.5604463 -0.811609 + 6800 486 0.37396733 -6.7018369 -6.5710253 -0.80383296 + 6900 488 0.36435774 -6.7010114 -6.5722169 -0.72063651 + 7000 490 0.35631012 -6.7089806 -6.581727 -0.74152078 + 7100 492 0.37646659 -6.719154 -6.5833352 -0.77739001 + 7200 494 0.36546269 -6.7223269 -6.5891623 -0.8288767 + 7300 496 0.37688206 -6.7457243 -6.607053 -0.80062121 + 7400 498 0.30331409 -6.7284953 -6.6158184 -0.79894584 + 7500 500 0.30382936 -6.7333804 -6.6194444 -0.86924602 + 7600 502 0.30163143 -6.7294737 -6.6153104 -0.7689497 + 7700 504 0.30281215 -6.7233976 -6.6077402 -0.8557548 + 7800 506 0.33378009 -6.7244958 -6.5958651 -0.82584084 + 7900 508 0.31843128 -6.7250998 -6.6013002 -0.82424684 + 8000 510 0.35912946 -6.7399052 -6.5990701 -0.81879575 + 8100 512 0.31405017 -6.733487 -6.6092777 -0.72940457 + 8200 514 0.30475 -6.7271485 -6.6056043 -0.87958287 + 8300 516 0.30717434 -6.7277574 -6.6042329 -0.81700937 + 8400 518 0.33032462 -6.7382165 -6.6043011 -0.75436496 + 8500 520 0.32218568 -6.7351971 -6.6035347 -0.77661738 + 8600 522 0.30922651 -6.7275431 -6.6001797 -0.85334327 + 8700 524 0.30728021 -6.7237477 -6.5962029 -0.94977016 + 8800 526 0.31061903 -6.7181672 -6.5882505 -0.86132456 + 8900 528 0.33543344 -6.728929 -6.5875768 -0.87545919 + 9000 530 0.31887735 -6.7265066 -6.5911341 -0.76892061 + 9100 532 0.31888326 -6.7216274 -6.5852629 -0.83190298 + 9200 534 0.33310892 -6.7111349 -6.567661 -0.94282671 + 9300 536 0.34737171 -6.722515 -6.5718361 -0.95235602 + 9400 538 0.32752858 -6.7246204 -6.5815549 -0.86227131 + 9500 540 0.30665764 -6.7225391 -6.5876665 -0.87144326 + 9600 542 0.32747382 -6.7149245 -6.5699176 -0.86863105 + 9700 544 0.32463079 -6.7205757 -6.5758643 -0.85393932 + 9800 546 0.31517825 -6.7178961 -6.5764699 -0.81017759 + 9900 548 0.33649933 -6.7380644 -6.5860871 -0.80769312 + 10000 550 0.37394555 -6.7612874 -6.5913121 -0.82102213 +Loop time of 16.6615 on 1 procs for 10000 steps with 550 atoms + +Performance: 259279.806 tau/day, 600.185 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.2639 | 9.2639 | 9.2639 | 0.0 | 55.60 +Bond | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.13 +Neigh | 4.544 | 4.544 | 4.544 | 0.0 | 27.27 +Comm | 0.62792 | 0.62792 | 0.62792 | 0.0 | 3.77 +Output | 0.0069666 | 0.0069666 | 0.0069666 | 0.0 | 0.04 +Modify | 2.1282 | 2.1282 | 2.1282 | 0.0 | 12.77 +Other | | 0.06897 | | | 0.41 + +Nlocal: 550.000 ave 550 max 550 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2344.00 ave 2344 max 2344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 36607.0 ave 36607 max 36607 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36607 +Ave neighs/atom = 66.558182 +Ave special neighs/atom = 0.36363636 +Neighbor list builds = 847 +Dangerous builds = 0 +Total wall time: 0:00:16 diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4 new file mode 100644 index 0000000000..7239fc9bb9 --- /dev/null +++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4 @@ -0,0 +1,218 @@ +LAMMPS (10 Mar 2021) + using 1 OpenMP thread(s) per MPI task +# sample surface deposition script for molecules + +units lj +atom_style bond +boundary p p f + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 5 0 5 0 10 +create_box 3 box bond/types 1 extra/bond/per/atom 1 +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011) + 1 by 1 by 4 MPI processor grid + +region substrate block INF INF INF INF INF 3 +create_atoms 1 region substrate +Created 350 atoms + create_atoms CPU = 0.002 seconds + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 1.0 1.0 5.0 +mass * 1.0 + +bond_style harmonic +bond_coeff 1 5.0 1.0 + +neigh_modify delay 0 + +molecule dimer molecule.dimer +Read molecule template dimer: + 1 molecules + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +region slab block 0 5 0 5 8 9 + +group addatoms empty +0 atoms in group addatoms +region mobile block 0 5 0 5 2 INF +group mobile region mobile +150 atoms in group mobile + +compute add addatoms temp +compute_modify add dynamic/dof yes extra/dof 0 + +fix 1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer + create bodies CPU = 0.000 seconds + 0 rigid bodies with 0 atoms + 1.0000000 = max distance from body owner to body atom +fix 2 mobile langevin 0.1 0.1 0.1 587283 +fix 3 mobile nve + +fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 rigid 1 +fix 5 addatoms wall/reflect zhi EDGE + +thermo_style custom step atoms temp epair etotal press +thermo 100 +thermo_modify temp add lost/bond ignore lost warn +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468) + +#dump 1 all atom 50 dump.deposit.atom + +#dump 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 50 tmp.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 10000 +WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.852 | 6.302 Mbytes +Step Atoms Temp E_pair TotEng Press + 0 350 0 -6.9215833 -6.9215833 -1.0052629 + 100 352 1.0079368 -6.8946578 -6.8874992 -0.73775337 + 200 354 1.0081552 -6.8645575 -6.850318 -0.69629729 + 300 356 1.0085803 -6.821677 -6.8004288 -0.69532657 + 400 358 1.0099188 -6.7837923 -6.7555822 -0.68879568 + 500 360 1.0140221 -6.7446709 -6.7094618 -0.72991641 + 600 362 1.026146 -6.7129201 -6.6704003 -0.67063836 + 700 364 1.0683193 -6.6776523 -6.6262908 -0.65572472 + 800 366 1.0958894 -6.6402029 -6.5803182 -0.66307282 + 900 368 1.1231769 -6.6050912 -6.5364187 -0.64076928 + 1000 370 1.1976289 -6.5942508 -6.51333 -0.69249047 + 1100 372 1.05061 -6.5772306 -6.4995645 -0.6307289 + 1200 374 0.93723829 -6.5732962 -6.4981166 -0.64963821 + 1300 376 0.93899122 -6.5578418 -6.476679 -0.65096688 + 1400 378 0.87050694 -6.546852 -6.4662495 -0.67613401 + 1500 380 0.84462904 -6.5400883 -6.4567368 -0.64376986 + 1600 382 0.92417795 -6.5611292 -6.4643567 -0.62092779 + 1700 384 0.67296541 -6.5589985 -6.4845167 -0.6779111 + 1800 386 0.87159158 -6.5655058 -6.4638954 -0.6582786 + 1900 388 0.67504975 -6.5772537 -6.4946123 -0.665098 + 2000 390 0.65034978 -6.5717854 -6.4884072 -0.73162072 + 2100 392 0.63389859 -6.5652907 -6.4803935 -0.64937411 + 2200 394 0.6265637 -6.5582412 -6.4707767 -0.70819854 + 2300 396 0.85352983 -6.5750751 -6.4511408 -0.69995918 + 2400 398 0.69792348 -6.5938659 -6.4886513 -0.63755214 + 2500 400 0.45320495 -6.595022 -6.5242087 -0.70462183 + 2600 402 0.46824374 -6.5697613 -6.4940502 -0.75497893 + 2700 404 0.46605975 -6.5599272 -6.4820583 -0.66778506 + 2800 406 0.50637604 -6.5700492 -6.482743 -0.63812082 + 2900 408 0.55335921 -6.5873352 -6.4890054 -0.62891652 + 3000 410 0.51731142 -6.5890566 -6.4944264 -0.64305355 + 3100 412 0.59439734 -6.6003127 -6.4885025 -0.67140541 + 3200 414 0.53413632 -6.595564 -6.4923492 -0.76242248 + 3300 416 0.49221593 -6.5990831 -6.5014681 -0.71330819 + 3400 418 0.55006126 -6.6015725 -6.4897179 -0.72044309 + 3500 420 0.49065348 -6.6329864 -6.5307669 -0.65775397 + 3600 422 0.41907335 -6.6219753 -6.5325995 -0.75936391 + 3700 424 0.38720116 -6.6153349 -6.5308629 -0.74166397 + 3800 426 0.40625994 -6.6150209 -6.5244231 -0.7595111 + 3900 428 0.40460547 -6.6122642 -6.5200936 -0.70484465 + 4000 430 0.45014991 -6.6254404 -6.5207544 -0.70069933 + 4100 432 0.44820466 -6.640222 -6.5338771 -0.805972 + 4200 434 0.39767521 -6.6450316 -6.5488199 -0.72841414 + 4300 436 0.4155331 -6.6547917 -6.5523381 -0.6894484 + 4400 438 0.43034353 -6.6615074 -6.5534303 -0.74026062 + 4500 440 0.38062977 -6.6541618 -6.5568417 -0.85911194 + 4600 442 0.39357419 -6.6522517 -6.5498512 -0.66232114 + 4700 444 0.40296801 -6.6647029 -6.5580616 -0.67307577 + 4800 446 0.38194993 -6.6510248 -6.548258 -0.77887746 + 4900 448 0.40739835 -6.6601751 -6.5487771 -0.84146416 + 5000 450 0.38392807 -6.6560665 -6.5494198 -0.77343399 + 5100 452 0.35209286 -6.6481476 -6.5488294 -0.68065755 + 5200 454 0.41355143 -6.6615988 -6.543181 -0.81611092 + 5300 456 0.42200484 -6.6627494 -6.5401273 -0.7774134 + 5400 458 0.37764326 -6.661431 -6.550117 -0.72187808 + 5500 460 0.41857405 -6.6674232 -6.542306 -0.74929745 + 5600 462 0.41682611 -6.6710961 -6.5447852 -0.7557454 + 5700 464 0.44396148 -6.6924346 -6.5560887 -0.78018312 + 5800 466 0.37058077 -6.6865013 -6.5711919 -0.74146125 + 5900 468 0.346812 -6.681215 -6.57191 -0.81184233 + 6000 470 0.34919462 -6.6827931 -6.571348 -0.87330821 + 6100 472 0.39360936 -6.6933359 -6.5661634 -0.79237598 + 6200 474 0.33270778 -6.6847095 -6.5759127 -0.77978526 + 6300 476 0.35973804 -6.6951254 -6.5760944 -0.80340174 + 6400 478 0.38124318 -6.7045984 -6.5769857 -0.81628407 + 6500 480 0.41188302 -6.7133356 -6.573896 -0.7940289 + 6600 482 0.36998039 -6.7079555 -6.5813025 -0.75055442 + 6700 484 0.37615026 -6.722917 -6.592741 -0.76534055 + 6800 486 0.3466597 -6.7188712 -6.5976116 -0.77986211 + 6900 488 0.32902492 -6.7247054 -6.6084005 -0.75702458 + 7000 490 0.31856427 -6.7167709 -6.6029979 -0.76014555 + 7100 492 0.30233891 -6.7144406 -6.6053651 -0.96246708 + 7200 494 0.32557309 -6.7315347 -6.6129049 -0.8122153 + 7300 496 0.29919611 -6.7186327 -6.6085455 -0.71917931 + 7400 498 0.29778169 -6.7259455 -6.6153238 -0.88199391 + 7500 500 0.35535305 -6.7419073 -6.6086499 -0.90344083 + 7600 502 0.31979187 -6.7326802 -6.6116434 -0.78324572 + 7700 504 0.30821359 -6.72895 -6.6112295 -0.81363335 + 7800 506 0.31374993 -6.7255461 -6.6046346 -0.89904197 + 7900 508 0.29072338 -6.7177355 -6.6047082 -0.81423073 + 8000 510 0.30557494 -6.7208283 -6.600995 -0.85853575 + 8100 512 0.30521237 -6.726874 -6.6061601 -0.75361257 + 8200 514 0.29622226 -6.7152225 -6.5970794 -0.85766132 + 8300 516 0.28337698 -6.7023552 -6.5884003 -0.8985415 + 8400 518 0.32860902 -6.7211074 -6.5878875 -0.89758921 + 8500 520 0.35483743 -6.7406183 -6.5956126 -0.77602077 + 8600 522 0.32928486 -6.7326607 -6.5970358 -0.75070137 + 8700 524 0.36008106 -6.7474714 -6.5980103 -0.87093836 + 8800 526 0.36082301 -6.743579 -6.5926644 -0.90132107 + 8900 528 0.35010285 -6.7501553 -6.6026214 -0.85238959 + 9000 530 0.31513985 -6.7411795 -6.6073937 -0.75884529 + 9100 532 0.30895083 -6.7421063 -6.6099891 -0.74482692 + 9200 534 0.33631849 -6.751265 -6.6064087 -0.95632911 + 9300 536 0.33306096 -6.759187 -6.6147156 -0.76275935 + 9400 538 0.34582537 -6.7706766 -6.619619 -0.72251598 + 9500 540 0.32003146 -6.772057 -6.6313024 -0.88195851 + 9600 542 0.32439637 -6.7743569 -6.6307127 -0.90233104 + 9700 544 0.33988235 -6.7763721 -6.624862 -0.85185581 + 9800 546 0.32877587 -6.7744977 -6.62697 -0.8550905 + 9900 548 0.29570051 -6.7623752 -6.6288243 -1.0371157 + 10000 550 0.33675914 -6.7757315 -6.6226591 -1.0082157 +Loop time of 16.1559 on 4 procs for 10000 steps with 550 atoms + +Performance: 267395.139 tau/day, 618.970 timesteps/s +96.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035574 | 2.5467 | 7.5373 | 192.6 | 15.76 +Bond | 0.0022929 | 0.0073138 | 0.019471 | 8.3 | 0.05 +Neigh | 0.018645 | 1.2357 | 3.8167 | 138.4 | 7.65 +Comm | 1.1946 | 6.6335 | 11.87 | 158.8 | 41.06 +Output | 0.010714 | 0.014391 | 0.020006 | 3.2 | 0.09 +Modify | 3.4474 | 5.6081 | 11.47 | 143.2 | 34.71 +Other | | 0.1102 | | | 0.68 + +Nlocal: 137.500 ave 299 max 2 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1903.75 ave 2686 max 529 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 9209.75 ave 23206 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 36839 +Ave neighs/atom = 66.980000 +Ave special neighs/atom = 0.36363636 +Neighbor list builds = 829 +Dangerous builds = 0 +Total wall time: 0:00:16 diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip index dbdef433ec..a736988596 100644 --- a/lib/gpu/Makefile.hip +++ b/lib/gpu/Makefile.hip @@ -1,6 +1,6 @@ # /* ---------------------------------------------------------------------- # Generic Linux Makefile for HIP -# - export HIP_PLATFORM=hcc (or nvcc) before execution +# - export HIP_PLATFORM=amd (or nvcc) before execution # - change HIP_ARCH for your GPU # ------------------------------------------------------------------------- */ @@ -42,6 +42,10 @@ ifeq (hcc,$(HIP_PLATFORM)) HIP_OPTS += -ffast-math # possible values: gfx803,gfx900,gfx906 HIP_ARCH = gfx906 +else ifeq (amd,$(HIP_PLATFORM)) + HIP_OPTS += -ffast-math + # possible values: gfx803,gfx900,gfx906 + HIP_ARCH = gfx906 else ifeq (nvcc,$(HIP_PLATFORM)) HIP_OPTS += --use_fast_math HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \ diff --git a/lib/gpu/README b/lib/gpu/README index dfffe11b81..eb22839a59 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -212,8 +212,8 @@ additionally requires cub (https://nvlabs.github.io/cub). Download and extract the cub directory to lammps/lib/gpu/ or specify an appropriate path in lammps/lib/gpu/Makefile.hip. 2. In Makefile.hip it is possible to specify the target platform via -export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target -architecture (gfx803, gfx900, gfx906 etc.) +export HIP_PLATFORM=amd (ROCm >= 4.1), HIP_PLATFORM=hcc (ROCm <= 4.0) +or HIP_PLATFORM=nvcc as well as the target architecture (gfx803, gfx900, gfx906 etc.) 3. If your MPI implementation does not support `mpicxx --showme` command, it is required to specify the corresponding MPI compiler and linker flags in lammps/lib/gpu/Makefile.hip and in lammps/src/MAKE/OPTIONS/Makefile.hip. @@ -278,4 +278,3 @@ and Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High Performance Computers - Three-Body Potentials. Computer Physics Communications. 2013. 184: p. 2785–2793. - diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index a65c3d8810..b42aa8e21d 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -1061,7 +1061,7 @@ bool lmp_gpu_config(const std::string &category, const std::string &setting) return setting == "opencl"; #elif defined(USE_HIP) return setting == "hip"; -#elif defined(USE_CUDA) +#elif defined(USE_CUDA) || defined(USE_CUDART) return setting == "cuda"; #endif return false; diff --git a/lib/gpu/lal_lj_cubic.cu b/lib/gpu/lal_lj_cubic.cu index a91326d521..df3398afd7 100644 --- a/lib/gpu/lal_lj_cubic.cu +++ b/lib/gpu/lal_lj_cubic.cu @@ -26,10 +26,10 @@ _texture_2d( pos_tex,int4); // LJ quantities scaled by epsilon and rmin = sigma*2^1/6 (see src/pair_lj_cubic.h) -#define _RT6TWO (numtyp)1.1224621 -#define _PHIS (numtyp)-0.7869823 /* energy at s */ -#define _DPHIDS (numtyp)2.6899009 /* gradient at s */ -#define _A3 (numtyp)27.93357 /* cubic coefficient */ +#define _RT6TWO (numtyp)1.1224620483093730 /* 2^1/6 */ +#define _PHIS (numtyp)-0.7869822485207097 /* energy at s */ +#define _DPHIDS (numtyp)2.6899008972047196 /* gradient at s */ +#define _A3 (numtyp)27.9335700460986445 /* cubic coefficient */ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1, diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h index d37b4a94c2..dfb6229bed 100644 --- a/lib/gpu/lal_pre_cuda_hip.h +++ b/lib/gpu/lal_pre_cuda_hip.h @@ -30,7 +30,7 @@ // ------------------------------------------------------------------------- -#ifdef __HIP_PLATFORM_HCC__ +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) #define CONFIG_ID 303 #define SIMD_SIZE 64 #else @@ -161,7 +161,7 @@ // KERNEL MACROS - TEXTURES // ------------------------------------------------------------------------- -#ifdef __HIP_PLATFORM_HCC__ +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) #define _texture(name, type) __device__ type* name #define _texture_2d(name, type) __device__ type* name #else @@ -201,7 +201,7 @@ #define mu_tex mu_ #endif -#ifdef __HIP_PLATFORM_HCC__ +#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) #undef fetch4 #undef fetch @@ -266,7 +266,7 @@ typedef struct _double4 double4; #endif #endif -#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) +#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) #ifdef _SINGLE_SINGLE #define shfl_down __shfl_down diff --git a/python/lammps/core.py b/python/lammps/core.py index 57cbfd0c10..1f606f67f4 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1747,17 +1747,23 @@ class lammps(object): # ------------------------------------------------------------------------- - def find_pair_neighlist(self, style, exact=True, nsub=0, request=0): + def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0): """Find neighbor list index of pair style neighbor list - Try finding pair instance that matches style. If exact is set, the pair must - match style exactly. If exact is 0, style must only be contained. If pair is - of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + Search for a neighbor list requested by a pair style instance that + matches "style". If exact is True, the pair style name must match + exactly. If exact is False, the pair style name is matched against + "style" as regular expression or sub-string. If the pair style is a + hybrid pair style, the style is instead matched against the hybrid + sub-styles. If the same pair style is used as sub-style multiple + types, you must set nsub to a value n > 0 which indicates the nth + instance of that sub-style to be used (same as for the pair_coeff + command). The default value of 0 will fail to match in that case. - Once the pair instance has been identified, multiple neighbor list requests - may be found. Every neighbor list is uniquely identified by its request - index. Thus, providing this request index ensures that the correct neighbor - list index is returned. + Once the pair style instance has been identified, it may have + requested multiple neighbor lists. Those are uniquely identified by + a request ID > 0 as set by the pair style. Otherwise the request + ID is 0. :param style: name of pair style that should be searched for :type style: string @@ -1765,44 +1771,58 @@ class lammps(object): :type exact: bool, optional :param nsub: match nsub-th hybrid sub-style, defaults to 0 :type nsub: int, optional - :param request: index of neighbor list request, in case there are more than one, defaults to 0 - :type request: int, optional + :param reqid: list request id, > 0 in case there are more than one, defaults to 0 + :type reqid: int, optional :return: neighbor list index if found, otherwise -1 :rtype: int - """ + + """ style = style.encode() exact = int(exact) - idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, request) + idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid) return idx # ------------------------------------------------------------------------- - def find_fix_neighlist(self, fixid, request=0): + def find_fix_neighlist(self, fixid, reqid=0): """Find neighbor list index of fix neighbor list + The fix instance requesting the neighbor list is uniquely identified + by the fix ID. In case the fix has requested multiple neighbor + lists, those are uniquely identified by a request ID > 0 as set by + the fix. Otherwise the request ID is 0 (the default). + :param fixid: name of fix :type fixid: string - :param request: index of neighbor list request, in case there are more than one, defaults to 0 - :type request: int, optional + :param reqid: id of neighbor list request, in case there are more than one request, defaults to 0 + :type reqid: int, optional :return: neighbor list index if found, otherwise -1 :rtype: int - """ + + """ fixid = fixid.encode() - idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request) + idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid) return idx # ------------------------------------------------------------------------- - def find_compute_neighlist(self, computeid, request=0): + def find_compute_neighlist(self, computeid, reqid=0): """Find neighbor list index of compute neighbor list + The compute instance requesting the neighbor list is uniquely + identified by the compute ID. In case the compute has requested + multiple neighbor lists, those are uniquely identified by a request + ID > 0 as set by the compute. Otherwise the request ID is 0 (the + default). + :param computeid: name of compute :type computeid: string - :param request: index of neighbor list request, in case there are more than one, defaults to 0 - :type request: int, optional + :param reqid: index of neighbor list request, in case there are more than one request, defaults to 0 + :type reqid: int, optional :return: neighbor list index if found, otherwise -1 :rtype: int - """ + + """ computeid = computeid.encode() - idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request) + idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid) return idx diff --git a/python/lammps/data.py b/python/lammps/data.py index 2cf100ed82..892d628356 100644 --- a/python/lammps/data.py +++ b/python/lammps/data.py @@ -52,7 +52,9 @@ class NeighList: def get(self, element): """ - :return: tuple with atom local index, numpy array of neighbor local atom indices + Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list + + :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices :rtype: (int, int, ctypes.POINTER(c_int)) """ iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) @@ -71,3 +73,20 @@ class NeighList: for ii in range(inum): yield self.get(ii) + + def find(self, iatom): + """ + Find the neighbor list for a specific (local) atom iatom. + If there is no list for iatom, (-1, None) is returned. + + :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices + :rtype: (int, ctypes.POINTER(c_int)) + """ + + inum = self.size + for ii in range(inum): + idx, numneigh, neighbors = self.get(ii) + if idx == iatom: + return numneigh, neighbors + + return -1, None diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index ce64d68c90..1ecaf3163b 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -331,8 +331,25 @@ class NumPyNeighList(NeighList): def get(self, element): """ + Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list + :return: tuple with atom local index, numpy array of neighbor local atom indices :rtype: (int, numpy.array) """ iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element) return iatom, neighbors + + def find(self, iatom): + """ + Find the neighbor list for a specific (local) atom iatom. + If there is no list for iatom, None is returned. + + :return: numpy array of neighbor local atom indices + :rtype: numpy.array or None + """ + inum = self.size + for ii in range(inum): + idx, neighbors = self.get(ii) + if idx == iatom: + return neighbors + return None diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 23b0be7396..a0cb122494 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -11,20 +11,20 @@ #include "pair_lj_class2.h" -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "update.h" -#include "respa.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; @@ -36,6 +36,7 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp) respa_enable = 1; writedata = 1; centroidstressflag = CENTROID_SAME; + cut_respa = nullptr; } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 06ab116a7e..e32561ab59 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -16,25 +16,24 @@ ------------------------------------------------------------------------- */ #include "pair_lj_class2_gpu.h" -#include -#include -#include #include "atom.h" #include "atom_vec.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" -#include "neighbor.h" -#include "neigh_list.h" +#include "gpu_extra.h" #include "integrate.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" +#include "suffix.h" #include "universe.h" #include "update.h" -#include "domain.h" -#include "gpu_extra.h" -#include "suffix.h" + +#include using namespace LAMMPS_NS; @@ -46,13 +45,13 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void lj96_gpu_clear(); -int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); +int **lj96_gpu_compute_n(const int ago, const int inum, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success); void lj96_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, @@ -64,6 +63,7 @@ double lj96_gpu_bytes(); PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE) { + respa_enable = 0; reinitflag = 0; cpu_time = 0.0; suffix_flag |= Suffix::GPU; diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 2c6231ca89..73839bdbed 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -17,25 +17,24 @@ #include "pair_lj_cubic_gpu.h" -#include -#include -#include - #include "atom.h" #include "atom_vec.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" -#include "neighbor.h" -#include "neigh_list.h" +#include "gpu_extra.h" #include "integrate.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" +#include "suffix.h" #include "universe.h" #include "update.h" -#include "domain.h" -#include "gpu_extra.h" -#include "suffix.h" + +#include +#include #include "pair_lj_cubic_const.h" diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 2efc189e6d..51dca15e7b 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -54,7 +54,8 @@ enum {XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION}; enum {NONE,CONSTANT,EQUAL}; enum {DAMPING_NONE, VELOCITY, MASS_VELOCITY, VISCOELASTIC, TSUJI}; enum {TANGENTIAL_NONE, TANGENTIAL_NOHISTORY, TANGENTIAL_HISTORY, - TANGENTIAL_MINDLIN, TANGENTIAL_MINDLIN_RESCALE}; + TANGENTIAL_MINDLIN, TANGENTIAL_MINDLIN_RESCALE, + TANGENTIAL_MINDLIN_FORCE, TANGENTIAL_MINDLIN_RESCALE_FORCE}; enum {TWIST_NONE, TWIST_SDS, TWIST_MARSHALL}; enum {ROLL_NONE, ROLL_SDS}; @@ -70,6 +71,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Fix wall/gran requires atom style sphere"); create_attribute = 1; + limit_damping = 0; // set interaction style // disable bonded/history option for now @@ -90,7 +92,6 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : // wall/particle coefficients int iarg; - if (pairstyle != GRANULAR) { size_history = 3; if (narg < 11) error->all(FLERR,"Illegal fix wall/gran command"); @@ -118,6 +119,12 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : kt /= force->nktv2p; } iarg = 10; + + if (strcmp(arg[iarg],"limit_damping") == 0) { + limit_damping = 1; + iarg += 1; + } + } else { iarg = 4; damping_model = VISCOELASTIC; @@ -211,7 +218,9 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : iarg += 4; } else if ((strcmp(arg[iarg+1], "linear_history") == 0) || (strcmp(arg[iarg+1], "mindlin") == 0) || - (strcmp(arg[iarg+1], "mindlin_rescale") == 0)) { + (strcmp(arg[iarg+1], "mindlin_rescale") == 0) || + (strcmp(arg[iarg+1], "mindlin/force") == 0) || + (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0)) { if (iarg + 4 >= narg) error->all(FLERR,"Illegal pair_coeff command, " "not enough parameters provided for tangential model"); @@ -221,8 +230,14 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : tangential_model = TANGENTIAL_MINDLIN; else if (strcmp(arg[iarg+1], "mindlin_rescale") == 0) tangential_model = TANGENTIAL_MINDLIN_RESCALE; + else if (strcmp(arg[iarg+1], "mindlin/force") == 0) + tangential_model = TANGENTIAL_MINDLIN_FORCE; + else if (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0) + tangential_model = TANGENTIAL_MINDLIN_RESCALE_FORCE; if ((tangential_model == TANGENTIAL_MINDLIN || - tangential_model == TANGENTIAL_MINDLIN_RESCALE) && + tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_FORCE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) && (strcmp(arg[iarg+2], "NULL") == 0)) { if (normal_model == NORMAL_HERTZ || normal_model == NORMAL_HOOKE) { error->all(FLERR, "NULL setting for Mindlin tangential " @@ -293,13 +308,27 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : strcmp(arg[iarg], "zcylinder") == 0 || strcmp(arg[iarg], "region") == 0) { break; + } else if (strcmp(arg[iarg],"limit_damping") == 0) { + limit_damping = 1; + iarg += 1; } else { error->all(FLERR, "Illegal fix wall/gran command"); } } size_history = 3*tangential_history + 3*roll_history + twist_history; + //Unlike the pair style, the wall style does not have a 'touch' + //array. Hence, an additional entry in the history is used to + //determine if particles previously contacted for JKR cohesion purposes. if (normal_model == JKR) size_history += 1; - if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) size_history += 1; + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) size_history += 1; + + if (limit_damping && normal_model == JKR) + error->all(FLERR,"Illegal pair_coeff command, " + "cannot limit damping with JRK model"); + if (limit_damping && normal_model == DMT) + error->all(FLERR,"Illegal pair_coeff command, " + "Cannot limit damping with DMT model"); } // wallstyle args @@ -475,36 +504,39 @@ void FixWallGran::init() if (modify->fix[i]->rigid_flag) break; if (i < modify->nfix) fix_rigid = modify->fix[i]; - tangential_history_index = 0; - if (roll_history) { - if (tangential_history) roll_history_index = 3; - else roll_history_index = 0; - } - if (twist_history) { - if (tangential_history) { - if (roll_history) twist_history_index = 6; - else twist_history_index = 3; + if(pairstyle == GRANULAR) { + tangential_history_index = 0; + if (roll_history) { + if (tangential_history) roll_history_index = 3; + else roll_history_index = 0; } - else{ - if (roll_history) twist_history_index = 3; - else twist_history_index = 0; + if (twist_history) { + if (tangential_history) { + if (roll_history) twist_history_index = 6; + else twist_history_index = 3; + } + else{ + if (roll_history) twist_history_index = 3; + else twist_history_index = 0; + } + } + if (normal_model == JKR) { + tangential_history_index += 1; + roll_history_index += 1; + twist_history_index += 1; + } + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) { + roll_history_index += 1; + twist_history_index += 1; } - } - if (normal_model == JKR) { - tangential_history_index += 1; - roll_history_index += 1; - twist_history_index += 1; - } - if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) { - roll_history_index += 1; - twist_history_index += 1; - } - if (damping_model == TSUJI) { - double cor = normal_coeffs[1]; - normal_coeffs[1] = 1.2728-4.2783*cor+11.087*pow(cor,2)-22.348*pow(cor,3)+ - 27.467*pow(cor,4)-18.022*pow(cor,5)+ - 4.8218*pow(cor,6); + if (damping_model == TSUJI) { + double cor = normal_coeffs[1]; + normal_coeffs[1] = 1.2728-4.2783*cor+11.087*pow(cor,2)-22.348*pow(cor,3)+ + 27.467*pow(cor,4)-18.022*pow(cor,5)+ + 4.8218*pow(cor,6); + } } } @@ -762,6 +794,7 @@ void FixWallGran::hooke(double rsq, double dx, double dy, double dz, damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radius-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -854,6 +887,7 @@ void FixWallGran::hooke_history(double rsq, double dx, double dy, double dz, damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radius-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -985,6 +1019,7 @@ void FixWallGran::hertz_history(double rsq, double dx, double dy, double dz, if (rwall == 0.0) polyhertz = sqrt((radius-r)*radius); else polyhertz = sqrt((radius-r)*radius*rwall/(rwall+radius)); ccel *= polyhertz; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -1103,7 +1138,8 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, double signtwist, magtwist, magtortwist, Mtcrit; double tortwist1, tortwist2, tortwist3; - double shrmag,rsht; + double shrmag,rsht,prjmag; + bool frameupdate; r = sqrt(rsq); E = normal_coeffs[0]; @@ -1178,11 +1214,18 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, Fdamp = -damp_normal_prefactor*vnnr; Fntot = Fne + Fdamp; + if (limit_damping && (Fntot < 0.0)) Fntot = 0.0; //**************************************** // tangential force, including history effects //**************************************** + // For linear, mindlin, mindlin_rescale: + // history = cumulative tangential displacement + // + // For mindlin/force, mindlin_rescale/force: + // history = cumulative tangential elastic force + // tangential component vt1 = vr1 - vn1; vt2 = vr2 - vn2; @@ -1224,69 +1267,115 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, int thist2 = thist1 + 1; if (tangential_history) { - if (tangential_model == TANGENTIAL_MINDLIN) { + if (tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_FORCE) { k_tangential *= a; } - else if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) { + else if (tangential_model == + TANGENTIAL_MINDLIN_RESCALE || + tangential_model == + TANGENTIAL_MINDLIN_RESCALE_FORCE){ k_tangential *= a; - if (a < history[3]) { //On unloading, rescale the shear displacements + // on unloading, rescale the shear displacements/force + if (a < history[thist2+1]) { double factor = a/history[thist2+1]; history[thist0] *= factor; history[thist1] *= factor; history[thist2] *= factor; } } - shrmag = sqrt(history[thist0]*history[thist0] + - history[thist1]*history[thist1] + - history[thist2]*history[thist2]); + // rotate and update displacements. // see e.g. eq. 17 of Luding, Gran. Matter 2008, v10,p235 if (history_update) { rsht = history[thist0]*nx + history[thist1]*ny + history[thist2]*nz; - if (fabs(rsht) < EPSILON) rsht = 0; - if (rsht > 0) { - // if rhst == shrmag, contacting pair has rotated 90 deg in one step, - // in which case you deserve a crash! - scalefac = shrmag/(shrmag - rsht); + if (tangential_model == TANGENTIAL_MINDLIN_FORCE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) + frameupdate = fabs(rsht) > EPSILON*Fscrit; + else + frameupdate = fabs(rsht)*k_tangential > EPSILON*Fscrit; + if (frameupdate) { + shrmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + + history[thist2]*history[thist2]); + // projection history[thist0] -= rsht*nx; history[thist1] -= rsht*ny; history[thist2] -= rsht*nz; + // also rescale to preserve magnitude + prjmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + history[thist2]*history[thist2]); + if (prjmag > 0) scalefac = shrmag/prjmag; + else scalefac = 0; history[thist0] *= scalefac; history[thist1] *= scalefac; history[thist2] *= scalefac; } // update history + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_RESCALE) { history[thist0] += vtr1*dt; history[thist1] += vtr2*dt; history[thist2] += vtr3*dt; + } else{ + // tangential force + // see e.g. eq. 18 of Thornton et al, Pow. Tech. 2013, v223,p30-46 + history[thist0] -= k_tangential*vtr1*dt; + history[thist1] -= k_tangential*vtr2*dt; + history[thist2] -= k_tangential*vtr3*dt; + } + if (tangential_model == TANGENTIAL_MINDLIN_RESCALE || + tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) + history[thist2+1] = a; } // tangential forces = history + tangential velocity damping - fs1 = -k_tangential*history[thist0] - damp_tangential*vtr1; - fs2 = -k_tangential*history[thist1] - damp_tangential*vtr2; - fs3 = -k_tangential*history[thist2] - damp_tangential*vtr3; + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == TANGENTIAL_MINDLIN_RESCALE) { + fs1 = -k_tangential*history[thist0] - damp_tangential*vtr1; + fs2 = -k_tangential*history[thist1] - damp_tangential*vtr2; + fs3 = -k_tangential*history[thist2] - damp_tangential*vtr3; + } else { + fs1 = history[thist0] - damp_tangential*vtr1; + fs2 = history[thist1] - damp_tangential*vtr2; + fs3 = history[thist2] - damp_tangential*vtr3; + } // rescale frictional displacements and forces if needed Fscrit = tangential_coeffs[2] * Fncrit; fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); if (fs > Fscrit) { + shrmag = sqrt(history[thist0]*history[thist0] + + history[thist1]*history[thist1] + + history[thist2]*history[thist2]); if (shrmag != 0.0) { - history[thist0] = -1.0/k_tangential*(Fscrit*fs1/fs + - damp_tangential*vtr1); - history[thist1] = -1.0/k_tangential*(Fscrit*fs2/fs + - damp_tangential*vtr2); - history[thist2] = -1.0/k_tangential*(Fscrit*fs3/fs + - damp_tangential*vtr3); + if (tangential_model == TANGENTIAL_HISTORY || + tangential_model == TANGENTIAL_MINDLIN || + tangential_model == + TANGENTIAL_MINDLIN_RESCALE) { + history[thist0] = -1.0/k_tangential*(Fscrit*fs1/fs + + damp_tangential*vtr1); + history[thist1] = -1.0/k_tangential*(Fscrit*fs2/fs + + damp_tangential*vtr2); + history[thist2] = -1.0/k_tangential*(Fscrit*fs3/fs + + damp_tangential*vtr3); + } else { + history[thist0] = Fscrit*fs1/fs + damp_tangential*vtr1; + history[thist1] = Fscrit*fs2/fs + damp_tangential*vtr2; + history[thist2] = Fscrit*fs3/fs + damp_tangential*vtr3; + } fs1 *= Fscrit/fs; fs2 *= Fscrit/fs; fs3 *= Fscrit/fs; } else fs1 = fs2 = fs3 = 0.0; } } else { // classic pair gran/hooke (no history) - fs = meff*damp_tangential*vrel; - if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel; + fs = damp_tangential*vrel; + if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; else Ft = 0.0; fs1 = -Ft*vtr1; fs2 = -Ft*vtr2; @@ -1297,14 +1386,14 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, // rolling resistance //**************************************** - if (roll_model != ROLL_NONE || twist_model != NONE) { + if (roll_model != ROLL_NONE || twist_model != TWIST_NONE) { relrot1 = omega[0]; relrot2 = omega[1]; relrot3 = omega[2]; } if (roll_model != ROLL_NONE) { - - // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) + // rolling velocity, + // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) // This is different from the Marshall papers, // which use the Bagi/Kuhn formulation // for rolling velocity (see Wang et al for why the latter is wrong) @@ -1316,21 +1405,29 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, int rhist1 = rhist0 + 1; int rhist2 = rhist1 + 1; - // rolling displacement - rollmag = sqrt(history[rhist0]*history[rhist0] + - history[rhist1]*history[rhist1] + - history[rhist2]*history[rhist2]); - - rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz; + k_roll = roll_coeffs[0]; + damp_roll = roll_coeffs[1]; + Frcrit = roll_coeffs[2] * Fncrit; if (history_update) { - if (fabs(rolldotn) < EPSILON) rolldotn = 0; - if (rolldotn > 0) { // rotate into tangential plane - scalefac = rollmag/(rollmag - rolldotn); + rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz; + frameupdate = fabs(rolldotn)*k_roll > EPSILON*Frcrit; + if (frameupdate) { // rotate into tangential plane + rollmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); + // projection history[rhist0] -= rolldotn*nx; history[rhist1] -= rolldotn*ny; history[rhist2] -= rolldotn*nz; + // also rescale to preserve magnitude + prjmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); + + if (prjmag > 0) scalefac = rollmag/prjmag; + else scalefac = 0; history[rhist0] *= scalefac; history[rhist1] *= scalefac; history[rhist2] *= scalefac; @@ -1340,17 +1437,16 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, history[rhist2] += vrl3*dt; } - k_roll = roll_coeffs[0]; - damp_roll = roll_coeffs[1]; fr1 = -k_roll*history[rhist0] - damp_roll*vrl1; fr2 = -k_roll*history[rhist1] - damp_roll*vrl2; fr3 = -k_roll*history[rhist2] - damp_roll*vrl3; // rescale frictional displacements and forces if needed - Frcrit = roll_coeffs[2] * Fncrit; - fr = sqrt(fr1*fr1 + fr2*fr2 + fr3*fr3); if (fr > Frcrit) { + rollmag = sqrt(history[rhist0]*history[rhist0] + + history[rhist1]*history[rhist1] + + history[rhist2]*history[rhist2]); if (rollmag != 0.0) { history[rhist0] = -1.0/k_roll*(Frcrit*fr1/fr + damp_roll*vrl1); history[rhist1] = -1.0/k_roll*(Frcrit*fr2/fr + damp_roll*vrl2); diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index bf4797e960..da48150fd0 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -73,6 +73,7 @@ class FixWallGran : public Fix { // for granular model choices int normal_model, damping_model; int tangential_model, roll_model, twist_model; + int limit_damping; // history flags int normal_history, tangential_history, roll_history, twist_history; diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index e7193140b9..56e9691fad 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -181,6 +181,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag) ccel = kn*(radsum-r)*rinv - damp; polyhertz = sqrt((radsum-r)*radi*radj / radsum); ccel *= polyhertz; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -277,7 +278,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag) void PairGranHertzHistory::settings(int narg, char **arg) { - if (narg != 6) error->all(FLERR,"Illegal pair_style command"); + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_style command"); kn = utils::numeric(FLERR,arg[0],false,lmp); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; @@ -295,6 +296,12 @@ void PairGranHertzHistory::settings(int narg, char **arg) xmu < 0.0 || xmu > 10000.0 || dampflag < 0 || dampflag > 1) error->all(FLERR,"Illegal pair_style command"); + limit_damping = 0; + if (narg == 7) { + if (strcmp(arg[6], "limit_damping") == 0) limit_damping = 1; + else error->all(FLERR,"Illegal pair_style command"); + } + // convert Kn and Kt from pressure units to force/distance^2 kn /= force->nktv2p; @@ -388,6 +395,7 @@ double PairGranHertzHistory::single(int i, int j, int /*itype*/, int /*jtype*/, ccel = kn*(radsum-r)*rinv - damp; polyhertz = sqrt((radsum-r)*radi*radj / radsum); ccel *= polyhertz; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 3875d12a0f..eb5ccec680 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -158,6 +158,7 @@ void PairGranHooke::compute(int eflag, int vflag) damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -299,6 +300,7 @@ double PairGranHooke::single(int i, int j, int /*itype*/, int /*jtype*/, double damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 4deb828d76..ac26ffbf1b 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -237,6 +237,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag) damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities @@ -356,7 +357,7 @@ void PairGranHookeHistory::allocate() void PairGranHookeHistory::settings(int narg, char **arg) { - if (narg != 6) error->all(FLERR,"Illegal pair_style command"); + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_style command"); kn = utils::numeric(FLERR,arg[0],false,lmp); if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0; @@ -370,6 +371,12 @@ void PairGranHookeHistory::settings(int narg, char **arg) dampflag = utils::inumeric(FLERR,arg[5],false,lmp); if (dampflag == 0) gammat = 0.0; + limit_damping = 0; + if (narg == 7) { + if (strcmp(arg[6], "limit_damping") == 0) limit_damping = 1; + else error->all(FLERR,"Illegal pair_style command"); + } + if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 || xmu < 0.0 || xmu > 10000.0 || dampflag < 0 || dampflag > 1) error->all(FLERR,"Illegal pair_style command"); @@ -686,6 +693,7 @@ double PairGranHookeHistory::single(int i, int j, int /*itype*/, int /*jtype*/, damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if(limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index c27ce8a9af..f511d30237 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -49,6 +49,7 @@ class PairGranHookeHistory : public Pair { double dt; int freeze_group_bit; int history; + int limit_damping; int neighprev; double *onerad_dynamic,*onerad_frozen; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index bcf262aa2c..52971f920f 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -81,6 +81,8 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp) maxrad_dynamic = nullptr; maxrad_frozen = nullptr; + limit_damping = nullptr; + history_transfer_factors = nullptr; dt = update->dt; @@ -130,6 +132,7 @@ PairGranular::~PairGranular() memory->destroy(tangential_model); memory->destroy(roll_model); memory->destroy(twist_model); + memory->destroy(limit_damping); delete [] onerad_dynamic; delete [] onerad_frozen; @@ -364,12 +367,13 @@ void PairGranular::compute(int eflag, int vflag) damp_normal = a*meff; } else if (damping_model[itype][jtype] == TSUJI) { damp_normal = sqrt(meff*knfac); - } + } else damp_normal = 0.0; damp_normal_prefactor = normal_coeffs[itype][jtype][1]*damp_normal; Fdamp = -damp_normal_prefactor*vnnr; Fntot = Fne + Fdamp; + if (limit_damping[itype][jtype] && (Fntot < 0.0)) Fntot = 0.0; //**************************************** // tangential force, including history effects @@ -540,20 +544,17 @@ void PairGranular::compute(int eflag, int vflag) relrot1 = omega[i][0] - omega[j][0]; relrot2 = omega[i][1] - omega[j][1]; relrot3 = omega[i][2] - omega[j][2]; - // rolling velocity, - // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) - // this is different from the Marshall papers, - // which use the Bagi/Kuhn formulation - // for rolling velocity (see Wang et al for why the latter is wrong) - // - 0.5*((radj-radi)/radsum)*vtr1; - // - 0.5*((radj-radi)/radsum)*vtr2; - // - 0.5*((radj-radi)/radsum)*vtr3; } //**************************************** // rolling resistance //**************************************** if (roll_model[itype][jtype] != ROLL_NONE) { + // rolling velocity, + // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) + // this is different from the Marshall papers, + // which use the Bagi/Kuhn formulation + // for rolling velocity (see Wang et al for why the latter is wrong) vrl1 = Reff*(relrot2*nz - relrot3*ny); vrl2 = Reff*(relrot3*nx - relrot1*nz); vrl3 = Reff*(relrot1*ny - relrot2*nx); @@ -740,6 +741,7 @@ void PairGranular::allocate() memory->create(tangential_model,n+1,n+1,"pair:tangential_model"); memory->create(roll_model,n+1,n+1,"pair:roll_model"); memory->create(twist_model,n+1,n+1,"pair:twist_model"); + memory->create(limit_damping,n+1,n+1,"pair:limit_damping"); onerad_dynamic = new double[n+1]; onerad_frozen = new double[n+1]; @@ -793,6 +795,7 @@ void PairGranular::coeff(int narg, char **arg) roll_model_one = ROLL_NONE; twist_model_one = TWIST_NONE; damping_model_one = VISCOELASTIC; + int ld_flag = 0; int iarg = 2; while (iarg < narg) { @@ -967,12 +970,15 @@ void PairGranular::coeff(int narg, char **arg) error->all(FLERR, "Illegal pair_coeff command, not enough parameters"); cutoff_one = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR, "Illegal pair coeff command"); + } else if (strcmp(arg[iarg], "limit_damping") == 0) { + ld_flag = 1; + iarg += 1; + } else error->all(FLERR, "Illegal pair_coeff command"); } // error not to specify normal or tangential model if ((normal_model_one < 0) || (tangential_model_one < 0)) - error->all(FLERR, "Illegal pair coeff command, " + error->all(FLERR, "Illegal pair_coeff command, " "must specify normal or tangential contact model"); int count = 0; @@ -984,6 +990,14 @@ void PairGranular::coeff(int narg, char **arg) 27.467*powint(cor,4)-18.022*powint(cor,5)+4.8218*powint(cor,6); } else damp = normal_coeffs_one[1]; + if (ld_flag && normal_model_one == JKR) + error->all(FLERR,"Illegal pair_coeff command, " + "Cannot limit damping with JKR model"); + + if (ld_flag && normal_model_one == DMT) + error->all(FLERR,"Illegal pair_coeff command, " + "Cannot limit damping with DMT model"); + for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { normal_model[i][j] = normal_model[j][i] = normal_model_one; @@ -1026,11 +1040,14 @@ void PairGranular::coeff(int narg, char **arg) cutoff_type[i][j] = cutoff_type[j][i] = cutoff_one; + limit_damping[i][j] = limit_damping[j][i] = ld_flag; + setflag[i][j] = 1; count++; } } + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } @@ -1303,6 +1320,7 @@ void PairGranular::write_restart(FILE *fp) fwrite(&tangential_model[i][j],sizeof(int),1,fp); fwrite(&roll_model[i][j],sizeof(int),1,fp); fwrite(&twist_model[i][j],sizeof(int),1,fp); + fwrite(&limit_damping[i][j],sizeof(int),1,fp); fwrite(normal_coeffs[i][j],sizeof(double),4,fp); fwrite(tangential_coeffs[i][j],sizeof(double),3,fp); fwrite(roll_coeffs[i][j],sizeof(double),3,fp); @@ -1333,6 +1351,7 @@ void PairGranular::read_restart(FILE *fp) utils::sfread(FLERR,&tangential_model[i][j],sizeof(int),1,fp,nullptr,error); utils::sfread(FLERR,&roll_model[i][j],sizeof(int),1,fp,nullptr,error); utils::sfread(FLERR,&twist_model[i][j],sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&limit_damping[i][j],sizeof(int),1,fp,nullptr,error); utils::sfread(FLERR,normal_coeffs[i][j],sizeof(double),4,fp,nullptr,error); utils::sfread(FLERR,tangential_coeffs[i][j],sizeof(double),3,fp,nullptr,error); utils::sfread(FLERR,roll_coeffs[i][j],sizeof(double),3,fp,nullptr,error); @@ -1344,6 +1363,7 @@ void PairGranular::read_restart(FILE *fp) MPI_Bcast(&tangential_model[i][j],1,MPI_INT,0,world); MPI_Bcast(&roll_model[i][j],1,MPI_INT,0,world); MPI_Bcast(&twist_model[i][j],1,MPI_INT,0,world); + MPI_Bcast(&limit_damping[i][j],1,MPI_INT,0,world); MPI_Bcast(normal_coeffs[i][j],4,MPI_DOUBLE,0,world); MPI_Bcast(tangential_coeffs[i][j],3,MPI_DOUBLE,0,world); MPI_Bcast(roll_coeffs[i][j],3,MPI_DOUBLE,0,world); @@ -1529,6 +1549,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, Fdamp = -damp_normal_prefactor*vnnr; Fntot = Fne + Fdamp; + if (limit_damping[itype][jtype] && (Fntot < 0.0)) Fntot = 0.0; jnum = list->numneigh[i]; jlist = list->firstneigh[i]; diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 7ef4f2af98..49eb457f0d 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -70,6 +70,7 @@ class PairGranular : public Pair { // model choices int **normal_model, **damping_model; int **tangential_model, **roll_model, **twist_model; + int **limit_damping; // history flags int normal_history, tangential_history, roll_history, twist_history; diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 81c82ab826..01ac1ea54f 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -392,6 +392,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC F_FLOAT damp = meff*gamman*vnnr*rsqinv; F_FLOAT ccel = kn*(radsum-r)*rinv - damp; + if(limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index fcb39b8c6e..5d04fd1cfb 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -17,21 +17,21 @@ #include "pair_lj_cut_coul_long.h" -#include -#include #include "atom.h" #include "comm.h" +#include "error.h" #include "force.h" #include "kspace.h" -#include "update.h" -#include "respa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 23c4197dca..6483e21f91 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -21,6 +21,7 @@ #include "error.h" #include "lmppython.h" #include "python_compat.h" +#include "python_utils.h" #include "update.h" #include @@ -51,12 +52,12 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) : } // get Python function - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; PyObject *pyMain = PyImport_AddModule("__main__"); if (!pyMain) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not initialize embedded Python"); } @@ -64,11 +65,19 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) : pFunc = PyObject_GetAttrString(pyMain, fname); if (!pFunc) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not find Python function"); } - PyGILState_Release(gstate); + lmpPtr = PY_VOID_POINTER(lmp); +} + +/* ---------------------------------------------------------------------- */ + +FixPythonInvoke::~FixPythonInvoke() +{ + PyUtils::GIL lock; + Py_CLEAR(lmpPtr); } /* ---------------------------------------------------------------------- */ @@ -82,18 +91,16 @@ int FixPythonInvoke::setmask() void FixPythonInvoke::end_of_step() { - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; - PyObject *ptr = PY_VOID_POINTER(lmp); - PyObject *arglist = Py_BuildValue("(O)", ptr); + PyObject * result = PyObject_CallFunction((PyObject*)pFunc, "O", (PyObject*)lmpPtr); - PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist); - Py_DECREF(arglist); - if (!result && (comm->me == 0)) PyErr_Print(); - - PyGILState_Release(gstate); - if (!result) + if (!result) { + PyUtils::Print_Errors(); error->all(FLERR,"Fix python/invoke end_of_step() method failed"); + } + + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ @@ -102,16 +109,14 @@ void FixPythonInvoke::post_force(int vflag) { if (update->ntimestep % nevery != 0) return; - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; - PyObject *ptr = PY_VOID_POINTER(lmp); - PyObject *arglist = Py_BuildValue("(Oi)", ptr, vflag); + PyObject * result = PyObject_CallFunction((PyObject*)pFunc, "Oi", (PyObject*)lmpPtr, vflag); - PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist); - Py_DECREF(arglist); - if (!result && (comm->me == 0)) PyErr_Print(); - - PyGILState_Release(gstate); - if (!result) + if (!result) { + PyUtils::Print_Errors(); error->all(FLERR,"Fix python/invoke post_force() method failed"); + } + + Py_CLEAR(result); } diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 89310eeded..48fb0b404f 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -21,6 +21,7 @@ FixStyle(python,FixPythonInvoke) #ifndef LMP_FIX_PYTHON_INVOKE_H #define LMP_FIX_PYTHON_INVOKE_H + #include "fix.h" namespace LAMMPS_NS { @@ -28,12 +29,13 @@ namespace LAMMPS_NS { class FixPythonInvoke : public Fix { public: FixPythonInvoke(class LAMMPS *, int, char **); - virtual ~FixPythonInvoke() {} + virtual ~FixPythonInvoke(); int setmask(); virtual void end_of_step(); virtual void post_force(int); private: + void * lmpPtr; void * pFunc; int selected_callback; }; diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index 5425b78193..e04a32afe4 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -21,8 +21,9 @@ #include "error.h" #include "lmppython.h" #include "python_compat.h" +#include "python_utils.h" -#include +#include #include // IWYU pragma: export using namespace LAMMPS_NS; @@ -40,7 +41,7 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) : py_move = nullptr; - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; // add current directory to PYTHONPATH PyObject *py_path = PySys_GetObject((char *)"path"); @@ -48,70 +49,50 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) : // create integrator instance - char *full_cls_name = arg[3]; - char *lastpos = strrchr(full_cls_name, '.'); + std::string full_cls_name = arg[3]; + size_t lastpos = full_cls_name.rfind("."); - if (lastpos == nullptr) { + if (lastpos == std::string::npos) { error->all(FLERR,"Fix python/integrate requires fully qualified class name"); } - size_t module_name_length = strlen(full_cls_name) - strlen(lastpos); - size_t cls_name_length = strlen(lastpos)-1; + std::string module_name = full_cls_name.substr(0, lastpos); + std::string cls_name = full_cls_name.substr(lastpos+1); - char *module_name = new char[module_name_length+1]; - char *cls_name = new char[cls_name_length+1]; - strncpy(module_name, full_cls_name, module_name_length); - module_name[module_name_length] = 0; - - strcpy(cls_name, lastpos+1); - - PyObject *pModule = PyImport_ImportModule(module_name); + PyObject *pModule = PyImport_ImportModule(module_name.c_str()); if (!pModule) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Loading python integrator module failure"); } // create LAMMPS atom type to potential file type mapping in python class // by calling 'lammps_pair_style.map_coeff(name,type)' - PyObject *py_move_type = PyObject_GetAttrString(pModule, cls_name); + PyObject *py_move_type = PyObject_GetAttrString(pModule, cls_name.c_str()); if (!py_move_type) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not find integrator class in module'"); } - delete [] module_name; - delete [] cls_name; - PyObject *ptr = PY_VOID_POINTER(lmp); - PyObject *arglist = Py_BuildValue("(O)", ptr); - PyObject *py_move_obj = PyObject_CallObject(py_move_type, arglist); - Py_DECREF(arglist); + PyObject *py_move_obj = PyObject_CallFunction(py_move_type, "O", ptr); + Py_CLEAR(ptr); if (!py_move_obj) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not instantiate instance of integrator class'"); } // check object interface py_move = (void *) py_move_obj; - - PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ FixPythonMove::~FixPythonMove() { - PyGILState_STATE gstate = PyGILState_Ensure(); - if (py_move) Py_DECREF((PyObject*) py_move); - PyGILState_Release(gstate); + PyUtils::GIL lock; + Py_CLEAR(py_move); } /* ---------------------------------------------------------------------- */ @@ -130,122 +111,82 @@ int FixPythonMove::setmask() void FixPythonMove::init() { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_init = PyObject_GetAttrString(py_move_obj,(char *)"init"); - if (!py_init) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'init()' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject *)py_move, "init", nullptr); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move init() method failed"); } - PyObject *result = PyEval_CallObject(py_init, nullptr); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move init() method failed"); + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ void FixPythonMove::initial_integrate(int vflag) { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_initial_integrate = PyObject_GetAttrString(py_move_obj,"initial_integrate"); - if (!py_initial_integrate) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'initial_integrate' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject*)py_move, "initial_integrate", "i", vflag); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move initial_integrate() method failed"); } - PyObject *arglist = Py_BuildValue("(i)", vflag); - PyObject *result = PyEval_CallObject(py_initial_integrate, arglist); - Py_DECREF(arglist); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move initial_integrate() " - "method failed"); + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ void FixPythonMove::final_integrate() { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_final_integrate = PyObject_GetAttrString(py_move_obj,"final_integrate"); - if (!py_final_integrate) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'final_integrate' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject*)py_move, "final_integrate", nullptr); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move final_integrate() method failed"); } - PyObject *result = PyEval_CallObject(py_final_integrate, nullptr); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move final_integrate() method " - "failed"); + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ void FixPythonMove::initial_integrate_respa(int vflag, int ilevel, int iloop) { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_initial_integrate_respa = PyObject_GetAttrString(py_move_obj,"initial_integrate_respa"); - if (!py_initial_integrate_respa) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'initial_integrate_respa' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject*)py_move, "initial_integrate_respa", "iii", vflag, ilevel, iloop); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move initial_integrate_respa() method failed"); } - PyObject *arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop); - PyObject *result = PyEval_CallObject(py_initial_integrate_respa, arglist); - Py_DECREF(arglist); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move initial_integrate_respa() " - "method failed"); + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ void FixPythonMove::final_integrate_respa(int ilevel, int iloop) { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_final_integrate_respa = PyObject_GetAttrString(py_move_obj,"final_integrate_respa"); - if (!py_final_integrate_respa) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'final_integrate_respa' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject*)py_move, "final_integrate_respa", "ii", ilevel, iloop); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move final_integrate_respa() method failed"); } - PyObject *arglist = Py_BuildValue("(ii)", ilevel, iloop); - PyObject *result = PyEval_CallObject(py_final_integrate_respa, arglist); - Py_DECREF(arglist); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move final_integrate_respa() " - "method failed"); + Py_CLEAR(result); } /* ---------------------------------------------------------------------- */ void FixPythonMove::reset_dt() { - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_move_obj = (PyObject *) py_move; - PyObject *py_reset_dt = PyObject_GetAttrString(py_move_obj,"reset_dt"); - if (!py_reset_dt) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'reset_dt' method'"); + PyUtils::GIL lock; + PyObject * result = PyObject_CallMethod((PyObject*)py_move, "reset_dt", nullptr); + + if (!result) { + PyUtils::Print_Errors(); + error->all(FLERR,"Fix python/move reset_dt() method failed"); } - PyObject *result = PyEval_CallObject(py_reset_dt, nullptr); - if (!result && (comm->me == 0)) PyErr_Print(); - PyGILState_Release(gstate); - if (!result) error->all(FLERR,"Fix python/move reset_dt() method failed"); + Py_CLEAR(result); } diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index b5d6021e1e..b147c9cb79 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -24,9 +24,10 @@ #include "memory.h" #include "neigh_list.h" #include "python_compat.h" +#include "python_utils.h" #include "update.h" -#include +#include #include // IWYU pragma: export using namespace LAMMPS_NS; @@ -50,7 +51,7 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) { // add current directory to PYTHONPATH - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; PyObject *py_path = PySys_GetObject((char *)"path"); PyList_Append(py_path, PY_STRING_FROM_STRING(".")); @@ -61,14 +62,14 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) { if (potentials_path != nullptr) { PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path)); } - PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ PairPython::~PairPython() { - if (py_potential) Py_DECREF((PyObject*) py_potential); + PyUtils::GIL lock; + Py_CLEAR(py_potential); delete[] skip_types; if (allocated) { @@ -103,41 +104,31 @@ void PairPython::compute(int eflag, int vflag) // prepare access to compute_force and compute_energy functions - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; PyObject *py_pair_instance = (PyObject *) py_potential; PyObject *py_compute_force = PyObject_GetAttrString(py_pair_instance,"compute_force"); if (!py_compute_force) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not find 'compute_force' method'"); } if (!PyCallable_Check(py_compute_force)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Python 'compute_force' is not callable"); } PyObject *py_compute_energy = PyObject_GetAttrString(py_pair_instance,"compute_energy"); if (!py_compute_energy) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not find 'compute_energy' method'"); } if (!PyCallable_Check(py_compute_energy)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Python 'compute_energy' is not callable"); } PyObject *py_compute_args = PyTuple_New(3); if (!py_compute_args) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not create tuple for 'compute' function arguments"); } @@ -179,13 +170,11 @@ void PairPython::compute(int eflag, int vflag) PyTuple_SetItem(py_compute_args,0,py_rsq); py_value = PyObject_CallObject(py_compute_force,py_compute_args); if (!py_value) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Calling 'compute_force' function failed"); } fpair = factor_lj*PyFloat_AsDouble(py_value); - Py_DECREF(py_value); + Py_CLEAR(py_value); f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -198,8 +187,12 @@ void PairPython::compute(int eflag, int vflag) if (eflag) { py_value = PyObject_CallObject(py_compute_energy,py_compute_args); + if (!py_value) { + PyUtils::Print_Errors(); + error->all(FLERR,"Calling 'compute_energy' function failed"); + } evdwl = factor_lj*PyFloat_AsDouble(py_value); - Py_DECREF(py_value); + Py_CLEAR(py_value); } else evdwl = 0.0; if (evflag) ev_tally(i,j,nlocal,newton_pair, @@ -207,8 +200,7 @@ void PairPython::compute(int eflag, int vflag) } } } - Py_DECREF(py_compute_args); - PyGILState_Release(gstate); + Py_CLEAR(py_compute_args); if (vflag_fdotr) virial_fdotr_compute(); } @@ -261,112 +253,49 @@ void PairPython::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); // check if python potential file exists and source it - char * full_cls_name = arg[2]; - char * lastpos = strrchr(full_cls_name, '.'); + std::string full_cls_name = arg[2]; + size_t lastpos = full_cls_name.rfind("."); - if (lastpos == nullptr) { + if (lastpos == std::string::npos) { error->all(FLERR,"Python pair style requires fully qualified class name"); } - size_t module_name_length = strlen(full_cls_name) - strlen(lastpos); - size_t cls_name_length = strlen(lastpos)-1; + std::string module_name = full_cls_name.substr(0, lastpos); + std::string cls_name = full_cls_name.substr(lastpos+1); - char * module_name = new char[module_name_length+1]; - char * cls_name = new char[cls_name_length+1]; - strncpy(module_name, full_cls_name, module_name_length); - module_name[module_name_length] = 0; + PyUtils::GIL lock; - strcpy(cls_name, lastpos+1); - - PyGILState_STATE gstate = PyGILState_Ensure(); - - PyObject * pModule = PyImport_ImportModule(module_name); + PyObject * pModule = PyImport_ImportModule(module_name.c_str()); if (!pModule) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Loading python pair style module failure"); } // create LAMMPS atom type to potential file type mapping in python class // by calling 'lammps_pair_style.map_coeff(name,type)' - PyObject *py_pair_type = PyObject_GetAttrString(pModule, cls_name); + PyObject *py_pair_type = PyObject_GetAttrString(pModule, cls_name.c_str()); if (!py_pair_type) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not find pair style class in module'"); } - delete [] module_name; - delete [] cls_name; - PyObject * py_pair_instance = PyObject_CallObject(py_pair_type, nullptr); if (!py_pair_instance) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not instantiate instance of pair style class'"); } py_potential = (void *) py_pair_instance; - PyObject *py_check_units = PyObject_GetAttrString(py_pair_instance,"check_units"); - if (!py_check_units) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'check_units' method'"); - } - if (!PyCallable_Check(py_check_units)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Python 'check_units' is not callable"); - } - PyObject *py_units_args = PyTuple_New(1); - if (!py_units_args) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not create tuple for 'check_units' function arguments"); - } - - PyObject *py_name = PY_STRING_FROM_STRING(update->unit_style); - PyTuple_SetItem(py_units_args,0,py_name); - PyObject *py_value = PyObject_CallObject(py_check_units,py_units_args); + PyObject *py_value = PyObject_CallMethod(py_pair_instance, "check_units", "s", update->unit_style); if (!py_value) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Calling 'check_units' function failed"); } - Py_DECREF(py_units_args); + Py_CLEAR(py_value); - PyObject *py_map_coeff = PyObject_GetAttrString(py_pair_instance,"map_coeff"); - if (!py_map_coeff) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'map_coeff' method'"); - } - if (!PyCallable_Check(py_map_coeff)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Python 'map_coeff' is not callable"); - } - - PyObject *py_map_args = PyTuple_New(2); - if (!py_map_args) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not create tuple for 'map_coeff' function arguments"); - } - delete[] skip_types; skip_types = new int[ntypes+1]; skip_types[0] = 1; @@ -375,25 +304,20 @@ void PairPython::coeff(int narg, char **arg) skip_types[i] = 1; continue; } else skip_types[i] = 0; - PyObject *py_type = PY_INT_FROM_LONG(i); - py_name = PY_STRING_FROM_STRING(arg[2+i]); - PyTuple_SetItem(py_map_args,0,py_name); - PyTuple_SetItem(py_map_args,1,py_type); - py_value = PyObject_CallObject(py_map_coeff,py_map_args); + const int type = i; + const char * name = arg[2+i]; + py_value = PyObject_CallMethod(py_pair_instance, "map_coeff", "si", name, type); if (!py_value) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Calling 'map_coeff' function failed"); } + Py_CLEAR(py_value); for (int j = i; j <= ntypes ; j++) { setflag[i][j] = 1; cutsq[i][j] = cut_global*cut_global; } } - Py_DECREF(py_map_args); - PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ @@ -417,76 +341,52 @@ double PairPython::single(int /* i */, int /* j */, int itype, int jtype, // prepare access to compute_force and compute_energy functions - PyGILState_STATE gstate = PyGILState_Ensure(); - PyObject *py_pair_instance = (PyObject *) py_potential; - PyObject *py_compute_force - = PyObject_GetAttrString(py_pair_instance,"compute_force"); - if (!py_compute_force) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'compute_force' method'"); - } - if (!PyCallable_Check(py_compute_force)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Python 'compute_force' is not callable"); - } + PyUtils::GIL lock; + PyObject *py_compute_force = (PyObject *) get_member_function("compute_force"); + PyObject *py_compute_energy = (PyObject *) get_member_function("compute_energy"); + PyObject *py_compute_args = Py_BuildValue("(dii)", rsq, itype, jtype); - PyObject *py_compute_energy - = PyObject_GetAttrString(py_pair_instance,"compute_energy"); - if (!py_compute_energy) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Could not find 'compute_energy' method'"); - } - if (!PyCallable_Check(py_compute_energy)) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); - error->all(FLERR,"Python 'compute_energy' is not callable"); - } - - PyObject *py_rsq, *py_itype, *py_jtype, *py_value; - PyObject *py_compute_args = PyTuple_New(3); if (!py_compute_args) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not create tuple for 'compute' function arguments"); } - py_itype = PY_INT_FROM_LONG(itype); - PyTuple_SetItem(py_compute_args,1,py_itype); - py_jtype = PY_INT_FROM_LONG(jtype); - PyTuple_SetItem(py_compute_args,2,py_jtype); - py_rsq = PyFloat_FromDouble(rsq); - PyTuple_SetItem(py_compute_args,0,py_rsq); - - py_value = PyObject_CallObject(py_compute_force,py_compute_args); + PyObject * py_value = PyObject_CallObject(py_compute_force, py_compute_args); if (!py_value) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Calling 'compute_force' function failed"); } fforce = factor_lj*PyFloat_AsDouble(py_value); - Py_DECREF(py_value); + Py_CLEAR(py_value); - py_value = PyObject_CallObject(py_compute_energy,py_compute_args); + py_value = PyObject_CallObject(py_compute_energy, py_compute_args); if (!py_value) { - PyErr_Print(); - PyErr_Clear(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Calling 'compute_energy' function failed"); } double evdwl = factor_lj*PyFloat_AsDouble(py_value); - Py_DECREF(py_value); - Py_DECREF(py_compute_args); - PyGILState_Release(gstate); + Py_CLEAR(py_value); + Py_CLEAR(py_compute_args); return evdwl; } + + +/* ---------------------------------------------------------------------- */ + +void * PairPython::get_member_function(const char * name) +{ + PyUtils::GIL lock; + PyObject *py_pair_instance = (PyObject *) py_potential; + PyObject * py_mfunc = PyObject_GetAttrString(py_pair_instance, name); + if (!py_mfunc) { + PyUtils::Print_Errors(); + error->all(FLERR, fmt::format("Could not find '{}' method'", name)); + } + if (!PyCallable_Check(py_mfunc)) { + PyUtils::Print_Errors(); + error->all(FLERR, fmt::format("Python '{}' is not callable", name)); + } + return py_mfunc; +} diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index 4c3c00a70d..881bfe2835 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -50,6 +50,7 @@ class PairPython : public Pair { int * skip_types; virtual void allocate(); + void * get_member_function(const char *); }; } diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index c83385410a..c84d04b4b7 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -21,6 +21,7 @@ #include "input.h" #include "memory.h" #include "python_compat.h" +#include "python_utils.h" #include "variable.h" #include @@ -91,13 +92,12 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) } #endif - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; PyObject *pModule = PyImport_AddModule("__main__"); if (!pModule) error->all(FLERR,"Could not initialize embedded Python"); pyMain = (void *) pModule; - PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ @@ -106,23 +106,19 @@ PythonImpl::~PythonImpl() { if (pyMain) { // clean up - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; for (int i = 0; i < nfunc; i++) { delete [] pfuncs[i].name; deallocate(i); - PyObject *pFunc = (PyObject *) pfuncs[i].pFunc; - Py_XDECREF(pFunc); + Py_CLEAR(pfuncs[i].pFunc); } + } - // shutdown Python interpreter - - if (!external_interpreter) { - Py_Finalize(); - } - else { - PyGILState_Release(gstate); - } + // shutdown Python interpreter + if (!external_interpreter) { + PyGILState_Ensure(); + Py_Finalize(); } memory->sfree(pfuncs); @@ -228,7 +224,7 @@ void PythonImpl::command(int narg, char **arg) int ifunc = create_entry(arg[0]); - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; // send Python code to Python interpreter // file: read the file via PyRun_SimpleFile() @@ -239,14 +235,14 @@ void PythonImpl::command(int narg, char **arg) FILE *fp = fopen(pyfile,"r"); if (fp == nullptr) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not open Python file"); } int err = PyRun_SimpleFile(fp,pyfile); if (err) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not process Python file"); } @@ -255,7 +251,7 @@ void PythonImpl::command(int narg, char **arg) int err = PyRun_SimpleString(herestr); if (err) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,"Could not process Python string"); } } @@ -266,13 +262,13 @@ void PythonImpl::command(int narg, char **arg) PyObject *pFunc = PyObject_GetAttrString(pModule,pfuncs[ifunc].name); if (!pFunc) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,fmt::format("Could not find Python function {}", pfuncs[ifunc].name)); } if (!PyCallable_Check(pFunc)) { - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->all(FLERR,fmt::format("Python function {} is not callable", pfuncs[ifunc].name)); } @@ -284,14 +280,13 @@ void PythonImpl::command(int narg, char **arg) delete [] istr; delete [] format; delete [] pyfile; - PyGILState_Release(gstate); } /* ------------------------------------------------------------------ */ void PythonImpl::invoke_function(int ifunc, char *result) { - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; PyObject *pValue; char *str; @@ -303,7 +298,6 @@ void PythonImpl::invoke_function(int ifunc, char *result) PyObject *pArgs = PyTuple_New(ninput); if (!pArgs) { - PyGILState_Release(gstate); error->all(FLERR,"Could not create Python function arguments"); } @@ -314,7 +308,6 @@ void PythonImpl::invoke_function(int ifunc, char *result) str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) { - PyGILState_Release(gstate); error->all(FLERR,"Could not evaluate Python function input variable"); } @@ -327,7 +320,6 @@ void PythonImpl::invoke_function(int ifunc, char *result) str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) { - PyGILState_Release(gstate); error->all(FLERR,"Could not evaluate Python function input variable"); } @@ -339,7 +331,6 @@ void PythonImpl::invoke_function(int ifunc, char *result) if (pfuncs[ifunc].ivarflag[i]) { str = input->variable->retrieve(pfuncs[ifunc].svalue[i]); if (!str) { - PyGILState_Release(gstate); error->all(FLERR,"Could not evaluate Python function input variable"); } @@ -350,7 +341,6 @@ void PythonImpl::invoke_function(int ifunc, char *result) } else if (itype == PTR) { pValue = PY_VOID_POINTER(lmp); } else { - PyGILState_Release(gstate); error->all(FLERR,"Unsupported variable type"); } PyTuple_SetItem(pArgs,i,pValue); @@ -360,15 +350,13 @@ void PythonImpl::invoke_function(int ifunc, char *result) // error check with one() since only some procs may fail pValue = PyObject_CallObject(pFunc,pArgs); + Py_CLEAR(pArgs); if (!pValue) { - PyErr_Print(); - PyGILState_Release(gstate); + PyUtils::Print_Errors(); error->one(FLERR,"Python function evaluation failed"); } - Py_DECREF(pArgs); - // function returned a value // assign it to result string stored by python-style variable // or if user specified a length, assign it to longstr @@ -385,10 +373,8 @@ void PythonImpl::invoke_function(int ifunc, char *result) strncpy(pfuncs[ifunc].longstr,pystr,pfuncs[ifunc].length_longstr); else strncpy(result,pystr,VALUELENGTH-1); } - Py_DECREF(pValue); } - - PyGILState_Release(gstate); + Py_CLEAR(pValue); } /* ------------------------------------------------------------------ */ @@ -523,11 +509,8 @@ int PythonImpl::create_entry(char *name) int PythonImpl::execute_string(char *cmd) { - PyGILState_STATE gstate = PyGILState_Ensure(); - int err = PyRun_SimpleString(cmd); - PyGILState_Release(gstate); - - return err; + PyUtils::GIL lock; + return PyRun_SimpleString(cmd); } /* ---------------------------------------------------------------------- */ @@ -537,9 +520,8 @@ int PythonImpl::execute_file(char *fname) FILE *fp = fopen(fname,"r"); if (fp == nullptr) return -1; - PyGILState_STATE gstate = PyGILState_Ensure(); + PyUtils::GIL lock; int err = PyRun_SimpleFile(fp,fname); - PyGILState_Release(gstate); if (fp) fclose(fp); return err; diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h new file mode 100644 index 0000000000..82422916ff --- /dev/null +++ b/src/PYTHON/python_utils.h @@ -0,0 +1,42 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_PYTHON_UTILS_H +#define LMP_PYTHON_UTILS_H + +#include + +namespace LAMMPS_NS { + +namespace PyUtils { + +class GIL { + PyGILState_STATE gstate; +public: + GIL() : gstate(PyGILState_Ensure()) { + } + ~GIL() { + PyGILState_Release(gstate); + } +}; + +static void Print_Errors() { + PyErr_Print(); + PyErr_Clear(); +} + +} + +} + +#endif diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 6fb2bd7a94..4dec04370e 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -234,8 +234,6 @@ void FixRigidNH::init() } g_f = nf_t + nf_r; - onednft = 1.0 + (double)(dimension) / (double)g_f; - onednfr = (double) (dimension) / (double)g_f; // see Table 1 in Kamberaj et al @@ -719,6 +717,8 @@ void FixRigidNH::final_integrate() void FixRigidNH::nhc_temp_integrate() { + if (g_f == 0) return; + int i,j,k; double kt,gfkt_t,gfkt_r,tmp,ms,s,s2; @@ -1063,6 +1063,8 @@ void FixRigidNH::compute_press_target() void FixRigidNH::nh_epsilon_dot() { + if (g_f == 0) return; + int i; double volume,scale,f_epsilon; diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h index a8850413eb..10ad9b24fb 100644 --- a/src/RIGID/fix_rigid_nh.h +++ b/src/RIGID/fix_rigid_nh.h @@ -38,8 +38,6 @@ class FixRigidNH : public FixRigid { double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors int nf_t,nf_r; // trans/rot degrees of freedom - double onednft,onednfr; // factors 1 + dimension/trans(rot) - // degrees of freedom double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients double *q_t,*q_r; // trans/rot thermostat masses double *eta_t,*eta_r; // trans/rot thermostat positions diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index 454f240bb4..242c33eb3a 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -754,6 +754,8 @@ void FixRigidNHSmall::final_integrate() void FixRigidNHSmall::nhc_temp_integrate() { + if (g_f == 0) return; + int i,j,k; double kt,gfkt_t,gfkt_r,tmp,ms,s,s2; @@ -1148,6 +1150,8 @@ void FixRigidNHSmall::compute_press_target() void FixRigidNHSmall::nh_epsilon_dot() { + if (g_f == 0) return; + int i; double volume,scale,f_epsilon; @@ -1204,8 +1208,6 @@ void FixRigidNHSmall::compute_dof() nf_r = nfall[1]; g_f = nf_t + nf_r; - onednft = 1.0 + (double)(dimension) / (double)g_f; - onednfr = (double) (dimension) / (double)g_f; } /* ---------------------------------------------------------------------- @@ -1367,19 +1369,6 @@ int FixRigidNHSmall::modify_param(int narg, char **arg) return FixRigidSmall::modify_param(narg,arg); } -/* ---------------------------------------------------------------------- - disallow using fix rigid/n??/small fixes with fix deposit - we would need custom functionality to update data structures - used by all fixes derived from this class but not fix rigid/small -------------------------------------------------------------------------- */ - -void FixRigidNHSmall::set_molecule(int, tagint, int, - double *, double *, double *) -{ - error->all(FLERR,fmt::format("Molecule update not (yet) implemented for " - "fix {}", style)); -} - /* ---------------------------------------------------------------------- */ void FixRigidNHSmall::allocate_chain() diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h index 32c4c1ab74..899cec1122 100644 --- a/src/RIGID/fix_rigid_nh_small.h +++ b/src/RIGID/fix_rigid_nh_small.h @@ -38,7 +38,6 @@ class FixRigidNHSmall : public FixRigidSmall { int dimension; // # of dimensions int nf_t,nf_r; // trans/rot degrees of freedom - double onednft,onednfr; // factors 1 + dimension/trans(rot) degrees of freedom double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients double *q_t,*q_r; // trans/rot thermostat masses double *eta_t,*eta_r; // trans/rot thermostat positions @@ -80,7 +79,6 @@ class FixRigidNHSmall : public FixRigidSmall { void nh_epsilon_dot(); void compute_dof(); - void set_molecule(int, tagint, int, double *, double *, double *); void allocate_chain(); void allocate_order(); void deallocate_chain(); diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 2187dcbe90..200075a316 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -224,6 +224,7 @@ void PairGranHertzHistoryOMP::eval(int iifrom, int iito, ThrData * const thr) ccel = kn*(radsum-r)*rinv - damp; polyhertz = sqrt((radsum-r)*radi*radj / radsum); ccel *= polyhertz; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index 7894d1e963..0ba9607bd9 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -223,6 +223,7 @@ void PairGranHookeHistoryOMP::eval(int iifrom, int iito, ThrData * const thr) damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 08ae07c6f5..451b074fa9 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -197,6 +197,7 @@ void PairGranHookeOMP::eval(int iifrom, int iito, ThrData * const thr) damp = meff*gamman*vnnr*rsqinv; ccel = kn*(radsum-r)*rinv - damp; + if (limit_damping && (ccel < 0.0)) ccel = 0.0; // relative velocities diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index 2d338da158..20a6c98cb8 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -318,7 +318,6 @@ void PairQUIP::init_style() // Initialise neighbor list int irequest_full = neighbor->request(this); - neighbor->requests[irequest_full]->id = 1; neighbor->requests[irequest_full]->half = 0; neighbor->requests[irequest_full]->full = 1; } diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index f0171d2108..abab3f2b43 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -25,10 +25,11 @@ ----------------------------------------------------------------------*/ #include "reaxc_tool_box.h" +#include "reaxc_defs.h" + #include #include #include -#include "reaxc_defs.h" #include "error.h" @@ -49,62 +50,58 @@ int Tokenize( char* s, char*** tok ) return count; } - - /* safe malloc */ void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name ) { void *ptr; - char errmsg[256]; if (n <= 0) { - snprintf(errmsg, 256, "Trying to allocate %ld bytes for array %s. " - "returning NULL.", n, name); + auto errmsg = fmt::format("Trying to allocate {} bytes for array {}. " + "returning NULL.", n, name); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); return nullptr; } ptr = malloc( n ); if (ptr == nullptr) { - snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n, name); + auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", + n, name); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); } return ptr; } - /* safe calloc */ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const char *name ) { void *ptr; - char errmsg[256]; if (n <= 0) { - snprintf(errmsg, 256, "Trying to allocate %ld elements for array %s. " - "returning NULL.\n", n, name ); + auto errmsg = fmt::format("Trying to allocate {} elements for array {}. " + "returning NULL.\n", n, name); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); return nullptr; } if (size <= 0) { - snprintf(errmsg, 256, "Elements size for array %s is %ld. " - "returning NULL", name, size ); + auto errmsg = fmt::format("Elements size for array {} is {}. " + "returning NULL", name, size); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); return nullptr; } ptr = calloc( n, size ); if (ptr == nullptr) { - char errmsg[256]; - snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n*size, name); + auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", + n*size, name); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); } return ptr; @@ -115,14 +112,14 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c void sfree( LAMMPS_NS::Error* error_ptr, void *ptr, const char *name ) { if (ptr == nullptr) { - char errmsg[256]; - snprintf(errmsg, 256, "Trying to free the already NULL pointer %s", name ); + auto errmsg = fmt::format("Trying to free the already free()'d pointer {}", + name); if (error_ptr) error_ptr->one(FLERR,errmsg); - else fputs(errmsg,stderr); + else fputs(errmsg.c_str(),stderr); return; } - free( ptr ); + free(ptr); ptr = nullptr; } diff --git a/src/USER-REAXC/reaxc_traj.h b/src/USER-REAXC/reaxc_traj.h index 4966bf11d8..2ff5995204 100644 --- a/src/USER-REAXC/reaxc_traj.h +++ b/src/USER-REAXC/reaxc_traj.h @@ -36,14 +36,18 @@ #define HEADER_LINE_LEN 62 #define STR_LINE "%-37s%-24s\n" #define INT_LINE "%-37s%-24d\n" -#define BIGINT_LINE "%-37s%-24ld\n" +#if defined(LAMMPS_SMALLSMALL) +#define BIGINT_LINE "%-37s%-24d\n" +#else +#define BIGINT_LINE "%-37s%-24lld\n" +#endif #define INT2_LINE "%-36s%-12d,%-12d\n" #define REAL_LINE "%-37s%-24.3f\n" #define SCI_LINE "%-37s%-24g\n" #define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n" #if defined(LAMMPS_BIGBIG) -#define INIT_DESC "%9ld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass +#define INIT_DESC "%9lld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass #else #define INIT_DESC "%9d%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass #endif @@ -56,7 +60,7 @@ #define SIZE_INFO_LEN3 31 #if defined(LAMMPS_BIGBIG) -#define ATOM_BASIC "%9ld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge +#define ATOM_BASIC "%9lld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge #define ATOM_wV "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge #define ATOM_wF "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge #define ATOM_FULL "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge @@ -72,9 +76,9 @@ #define ATOM_FULL_LEN 110 #if defined(LAMMPS_BIGBIG) -#define BOND_BASIC "%9ld%9ld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO -#define BOND_FULL "%9ld%9ld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2 -#define ANGLE_BASIC "%9ld%9ld%9ld%10.3f\n" // Atom1 Atom2 Atom3 Theta +#define BOND_BASIC "%9lld%9lld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO +#define BOND_FULL "%9lld%9lld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2 +#define ANGLE_BASIC "%9lld%9lld%9lld%10.3f\n" // Atom1 Atom2 Atom3 Theta #else #define BOND_BASIC "%9d%9d%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO #define BOND_FULL "%9d%9d%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2 diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 6e4c0587f7..2247a9467c 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -106,6 +106,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) firstneigh = list->firstneigh; // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; qtmp = q[i]; @@ -193,7 +194,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) offset[itype][jtype]; } else evdwl = 0.0; - // Truncation, see Yaff Switch33 + // Truncation, see Yaff Switch3 if (truncw>0) { if (rsq < cut_ljsq[itype][jtype]) { if (r>cut_lj[itype][jtype]-truncw) { @@ -262,19 +263,18 @@ void PairLJSwitch3CoulGaussLong::allocate() void PairLJSwitch3CoulGaussLong::settings(int narg, char **arg) { - if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); cut_lj_global = utils::numeric(FLERR,arg[0],false,lmp); + if (narg == 2) { cut_coul = cut_lj_global; truncw = utils::numeric(FLERR,arg[1],false,lmp); - } - else { + } else { cut_coul = utils::numeric(FLERR,arg[1],false,lmp); truncw = utils::numeric(FLERR,arg[2],false,lmp); } - if (truncw>0.0) truncwi = 1.0/truncw; - else truncwi = 0.0; + // reset cutoffs that have been explicitly set if (allocated) { @@ -332,6 +332,9 @@ void PairLJSwitch3CoulGaussLong::init_style() cut_coulsq = cut_coul * cut_coul; + if (truncw>0.0) truncwi = 1.0/truncw; + else truncwi = 0.0; + // insure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) @@ -375,8 +378,7 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j) double r6inv = r2inv*r2inv*r2inv; double r12inv = r6inv*r6inv; offset[i][j] = lj3[i][j]*r12inv-lj4[i][j]*r6inv; - } - else {offset[i][j] = 0.0;} + } else {offset[i][j] = 0.0;} } else offset[i][j] = 0.0; cut_ljsq[j][i] = cut_ljsq[i][j]; @@ -431,8 +433,7 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j) double t71 = -0.4e1 * cg * (0.2e1 * t10 * t11 - 0.2e1 * t10 * t14 + (cg5 - 0.2e1 * cg1) * t58 * cg5) * t26 / t4 / t41 / t9; etail_ij = 2.0*MY_PI*all[0]*all[1]*t71; ptail_ij = 2.0*MY_PI*all[0]*all[1]*t71; - } - else { + } else { double t1 = pow(cg3, 0.2e1); double t2 = t1 * t1; double t3 = t2 * t1; @@ -618,6 +619,7 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype, expn2 = 0.0; erfc2 = 0.0; forcecoul2 = 0.0; + prefactor2 = 0.0; } else { r = sqrt(rsq); rrij = lj2[itype][jtype]*r; diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 67a322ca24..c7fcac855a 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -106,6 +106,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) firstneigh = list->firstneigh; // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; qtmp = q[i]; @@ -170,6 +171,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) expn2 = 0.0; erfc2 = 0.0; forcecoul2 = 0.0; + prefactor2 = 0.0; } else { rrij = lj2[itype][jtype]*r; expn2 = exp(-rrij*rrij); @@ -263,19 +265,18 @@ void PairMM3Switch3CoulGaussLong::allocate() void PairMM3Switch3CoulGaussLong::settings(int narg, char **arg) { - if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); cut_lj_global = utils::numeric(FLERR,arg[0],false,lmp); + if (narg == 2) { cut_coul = cut_lj_global; truncw = utils::numeric(FLERR,arg[1],false,lmp); - } - else { + } else { cut_coul = utils::numeric(FLERR,arg[1],false,lmp); truncw = utils::numeric(FLERR,arg[2],false,lmp); } - if (truncw>0.0) truncwi = 1.0/truncw; - else truncwi = 0.0; + // reset cutoffs that have been explicitly set if (allocated) { @@ -333,6 +334,9 @@ void PairMM3Switch3CoulGaussLong::init_style() cut_coulsq = cut_coul * cut_coul; + if (truncw>0.0) truncwi = 1.0/truncw; + else truncwi = 0.0; + // insure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) @@ -375,8 +379,7 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j) double r6inv = r2inv*r2inv*r2inv; double expb = lj3[i][j]*exp(-lj1[i][j]*r); offset[i][j] = expb-lj4[i][j]*r6inv; - } - else {offset[i][j] = 0.0;} + } else {offset[i][j] = 0.0;} } else offset[i][j] = 0.0; cut_ljsq[j][i] = cut_ljsq[i][j]; @@ -426,8 +429,7 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j) double t64 = cg * (0.6388888889e3 * ((-t3 + (0.7e1 / 0.36e2 * cg5 - t5) * t1 - 0.2e1 / 0.3e1 * t8 * (cg5 - cg1 / 0.4e1) * cg3 + cg5 * t14) * t20 + t3 + (cg5 / 0.12e2 + t5) * t1 + (cg5 + cg1 / 0.3e1) * cg1 * cg3 / 0.2e1 + t30 * cg5) * t2 * t36 * t39 - 0.225e1 * (0.2e1 * t43 * t44 - 0.2e1 * t43 * t47 + cg5 * (cg5 - 0.2e1 * cg1)) * t54 * t1 / cg1 / t8 * t39); etail_ij = 2.0*MY_PI*all[0]*all[1]*t64; ptail_ij = 2.0*MY_PI*all[0]*all[1]*t64; - } - else { + } else { double t2 = pow(cg3, 0.2e1); double t3 = t2 * t2; double t7 = 0.12e2 / cg3 * cg1; diff --git a/src/library.cpp b/src/library.cpp index b6341c058b..b72c8d7220 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1615,7 +1615,7 @@ lists the available options. * \return pointer (cast to ``void *``) to the location of the * requested data or ``NULL`` if not found. */ -void *lammps_extract_compute(void *handle, char *id, int style, int type) +void *lammps_extract_compute(void *handle, const char *id, int style, int type) { LAMMPS *lmp = (LAMMPS *) handle; @@ -1801,7 +1801,7 @@ The following table lists the available options. * \return pointer (cast to ``void *``) to the location of the * requested data or ``NULL`` if not found. */ -void *lammps_extract_fix(void *handle, char *id, int style, int type, +void *lammps_extract_fix(void *handle, const char *id, int style, int type, int nrow, int ncol) { LAMMPS *lmp = (LAMMPS *) handle; @@ -3822,8 +3822,8 @@ X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). * \return number of atoms created on success; -1 on failure (no box, no atom IDs, etc.) */ -int lammps_create_atoms(void *handle, int n, tagint *id, int *type, - double *x, double *v, imageint *image, +int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type, + const double *x, const double *v, const imageint *image, int bexpand) { LAMMPS *lmp = (LAMMPS *) handle; @@ -3859,13 +3859,17 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type, int nlocal_prev = nlocal; double xdata[3]; + imageint idata, *img; for (int i = 0; i < n; i++) { xdata[0] = x[3*i]; xdata[1] = x[3*i+1]; xdata[2] = x[3*i+2]; - imageint * img = image ? image + i : nullptr; - tagint tag = id ? id[i] : 0; + if (image) { + idata = image[i]; + img = &idata; + } else img = nullptr; + const tagint tag = id ? id[i] : 0; // create atom only on MPI rank that would own it @@ -3917,40 +3921,43 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type, // Library functions for accessing neighbor lists // ---------------------------------------------------------------------- -/** Find neighbor list index of pair style neighbor list +/** Find index of a neighbor list requested by a pair style * - * Try finding pair instance that matches style. If exact is set, the pair must - * match style exactly. If exact is 0, style must only be contained. If pair is - * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + * This function determines which of the available neighbor lists for + * pair styles matches the given conditions. It first matches the style + * name. If exact is 1 the name must match exactly, if exact is 0, a + * regular expression or sub-string match is done. If the pair style is + * hybrid or hybrid/overlay the style is matched against the sub styles + * instead. + * If a the same pair style is used multiple times as a sub-style, the + * nsub argument must be > 0 and represents the nth instance of the sub-style + * (same as for the pair_coeff command, for example). In that case + * nsub=0 will not produce a match and this function will return -1. * - * Once the pair instance has been identified, multiple neighbor list requests - * may be found. Every neighbor list is uniquely identified by its request - * index. Thus, providing this request index ensures that the correct neighbor - * list index is returned. + * The final condition to be checked is the request ID (reqid). This + * will normally be 0, but some pair styles request multiple neighbor + * lists and set the request ID to a value > 0. * * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param style String used to search for pair style instance * \param exact Flag to control whether style should match exactly or only - * must be contained in pair style name - * \param nsub match nsub-th hybrid sub-style - * \param request request index that specifies which neighbor list should be - * returned, in case there are multiple neighbor lists requests - * for the found pair style + * a regular expression / sub-string match is applied. + * \param nsub match nsub-th hybrid sub-style instance of the same style + * \param reqid request id to identify neighbor list in case there are + * multiple requests from the same pair style instance * \return return neighbor list index if found, otherwise -1 */ -int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Pair* pair = lmp->force->pair_match(style, exact, nsub); +int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int reqid) { + LAMMPS *lmp = (LAMMPS *) handle; + Pair *pair = lmp->force->pair_match(style, exact, nsub); if (pair != nullptr) { // find neigh list for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; - - if (list->index == request) { - return i; - } + NeighList *list = lmp->neighbor->lists[i]; + if ( (list->requestor_type == NeighList::PAIR) + && (pair == list->requestor) + && (list->id == reqid) ) return i; } } return -1; @@ -3958,74 +3965,60 @@ int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, /* ---------------------------------------------------------------------- */ -/** Find neighbor list index of fix neighbor list +/** Find index of a neighbor list requested by a fix + * + * The neighbor list request from a fix is identified by the fix ID and + * the request ID. The request ID is typically 0, but will be > 0 in + * case a fix has multiple neighbor list requests. * * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix + * \param reqid request id to identify neighbor list in case there are + * multiple requests from the same fix * \return return neighbor list index if found, otherwise -1 */ -int lammps_find_fix_neighlist(void* handle, char *id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Fix* fix = nullptr; - const int nfix = lmp->modify->nfix; +int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) { + LAMMPS *lmp = (LAMMPS *) handle; + const int ifix = lmp->modify->find_fix(id); + if (ifix < 0) return -1; - // find fix with name - for (int ifix = 0; ifix < nfix; ifix++) { - if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { - fix = lmp->modify->fix[ifix]; - break; - } - } - - if (fix != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; - - if (list->index == request) { - return i; - } - } + Fix *fix = lmp->modify->fix[ifix]; + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList *list = lmp->neighbor->lists[i]; + if ( (list->requestor_type == NeighList::FIX) + && (fix == list->requestor) + && (list->id == reqid) ) return i; } return -1; } /* ---------------------------------------------------------------------- */ -/** Find neighbor list index of compute neighbor list +/** Find index of a neighbor list requested by a compute + * + * The neighbor list request from a compute is identified by the compute + * ID and the request ID. The request ID is typically 0, but will be + * > 0 in case a compute has multiple neighbor list requests. * * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix + * \param id Identifier of compute instance + * \param reqid request id to identify neighbor list in case there are + * multiple requests from the same compute * \return return neighbor list index if found, otherwise -1 */ -int lammps_find_compute_neighlist(void* handle, char *id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Compute* compute = nullptr; - const int ncompute = lmp->modify->ncompute; +int lammps_find_compute_neighlist(void* handle, const char *id, int reqid) { + LAMMPS *lmp = (LAMMPS *) handle; + const int icompute = lmp->modify->find_compute(id); + if (icompute < 0) return -1; - // find compute with name - for (int icompute = 0; icompute < ncompute; icompute++) { - if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { - compute = lmp->modify->compute[icompute]; - break; - } - } - - if (compute != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; - - if (list->index == request) { - return i; - } - } + Compute *compute = lmp->modify->compute[icompute]; + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if ( (list->requestor_type == NeighList::COMPUTE) + && (compute == list->requestor) + && (list->id == reqid) ) return i; } return -1; } diff --git a/src/library.h b/src/library.h index 11cd72388a..8db19f7eb2 100644 --- a/src/library.h +++ b/src/library.h @@ -138,8 +138,8 @@ void *lammps_extract_atom(void *handle, const char *name); * Library functions to access data from computes, fixes, variables in LAMMPS * ---------------------------------------------------------------------- */ -void *lammps_extract_compute(void *handle, char *id, int, int); -void *lammps_extract_fix(void *handle, char *, int, int, int, int); +void *lammps_extract_compute(void *handle, const char *, int, int); +void *lammps_extract_fix(void *handle, const char *, int, int, int, int); void *lammps_extract_variable(void *handle, const char *, const char *); int lammps_set_variable(void *, char *, char *); @@ -160,20 +160,20 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data); void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); #if !defined(LAMMPS_BIGBIG) -int lammps_create_atoms(void *handle, int n, int *id, int *type, - double *x, double *v, int *image, int bexpand); +int lammps_create_atoms(void *handle, int n, const int *id, const int *type, + const double *x, const double *v, const int *image, int bexpand); #else -int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, - double *x, double *v, int64_t* image, int bexpand); +int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type, + const double *x, const double *v, const int64_t* image, int bexpand); #endif /* ---------------------------------------------------------------------- * Library functions for accessing neighbor lists * ---------------------------------------------------------------------- */ -int lammps_find_pair_neighlist(void *handle, char *style, int exact, int nsub, int request); -int lammps_find_fix_neighlist(void *handle, char *id, int request); -int lammps_find_compute_neighlist(void *handle, char *id, int request); +int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int request); +int lammps_find_fix_neighlist(void *handle, const char *id, int request); +int lammps_find_compute_neighlist(void *handle, const char *id, int request); int lammps_neighlist_num_elements(void *handle, int idx); void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors); diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 308ecbbf6e..a51ecb7518 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -143,6 +143,7 @@ void NeighList::post_constructor(NeighRequest *nq) respamiddle = nq->respamiddle; respainner = nq->respainner; copy = nq->copy; + id = nq->id; if (nq->copy) { listcopy = neighbor->lists[nq->copylist]; diff --git a/src/neigh_list.h b/src/neigh_list.h index d69b844dc8..ad8e104f2a 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -44,6 +44,7 @@ class NeighList : protected Pointers { int copy; // 1 if this list is copied from another list int kk2cpu; // 1 if this list is copied from Kokkos to CPU int copymode; // 1 if this is a Kokkos on-device copy + int id; // copied from neighbor list request // data structs to store neighbor pairs I,J and associated values diff --git a/src/random_mars.cpp b/src/random_mars.cpp index 621d7d3008..78c6f93ba4 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -136,13 +136,16 @@ double RanMars::gaussian(double mu, double sigma) double RanMars::rayleigh(double sigma) { - double first,v1; + double v1; - if (sigma <= 0) error->all(FLERR,"Invalid Rayleigh parameter"); + if (sigma <= 0.0) error->all(FLERR,"Invalid Rayleigh parameter"); v1 = uniform(); - first = sigma*sqrt(-2.0*log(v1)); - return first; + // avoid a floating point exception due to log(0.0) + // and just return a very big number + if (v1 == 0.0) return 1.0e300; + + return sigma*sqrt(-2.0*log(v1)); } /* ---------------------------------------------------------------------- diff --git a/src/rerun.cpp b/src/rerun.cpp index 648874420a..8615b02d95 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -51,6 +51,7 @@ void Rerun::command(int narg, char **arg) if (strcmp(arg[iarg],"start") == 0) break; if (strcmp(arg[iarg],"stop") == 0) break; if (strcmp(arg[iarg],"dump") == 0) break; + if (strcmp(arg[iarg],"post") == 0) break; iarg++; } int nfile = iarg; @@ -65,6 +66,7 @@ void Rerun::command(int narg, char **arg) int nskip = 1; int startflag = 0; int stopflag = 0; + int postflag = 0; bigint start = -1; bigint stop = -1; @@ -101,6 +103,14 @@ void Rerun::command(int narg, char **arg) stop = utils::bnumeric(FLERR,arg[iarg+1],false,lmp); if (stop < 0) error->all(FLERR,"Illegal rerun command"); iarg += 2; + } else if (strcmp(arg[iarg],"post") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command"); + if (strcmp(arg[iarg+1],"yes") == 0) { + postflag = 1; + } else if (strcmp(arg[iarg+1],"no") == 0) { + postflag = 0; + } else error->all(FLERR,"Illegal rerun command"); + iarg += 2; } else if (strcmp(arg[iarg],"dump") == 0) { break; } else error->all(FLERR,"Illegal rerun command"); @@ -182,7 +192,7 @@ void Rerun::command(int narg, char **arg) update->nsteps = ndump; Finish finish(lmp); - finish.end(1); + finish.end(postflag); update->whichflag = 0; update->firststep = update->laststep = 0; diff --git a/src/tokenizer.h b/src/tokenizer.h index 2db9870866..b3bbf05296 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -41,7 +41,7 @@ public: Tokenizer& operator=(Tokenizer&&) = default; void reset(); - void skip(int n); + void skip(int n=1); bool has_next() const; bool contains(const std::string &str) const; std::string next(); @@ -104,7 +104,7 @@ public: bool has_next() const; bool contains(const std::string &value) const; - void skip(int ntokens); + void skip(int ntokens=1); size_t count(); }; diff --git a/src/velocity.cpp b/src/velocity.cpp index b8d2e5229a..f4483074aa 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -108,7 +108,7 @@ void Velocity::command(int narg, char **arg) int initcomm = 0; if (style == ZERO && rfix >= 0 && - utils::strmatch(modify->fix[rfix]->style,"^rigid/small")) initcomm = 1; + utils::strmatch(modify->fix[rfix]->style,"^rigid.*/small.*")) initcomm = 1; if ((style == CREATE || style == SET) && temperature && strcmp(temperature->style,"temp/cs") == 0) initcomm = 1; diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def index bb04c738c4..7b06970110 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm.def +++ b/tools/singularity/ubuntu18.04_amd_rocm.def @@ -94,7 +94,7 @@ From: ubuntu:18.04 ########################################################################### export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git + git clone -b rocm-4.1.x https://github.com/ROCmSoftwarePlatform/hipCUB.git mkdir hipCUB/build cd hipCUB/build CXX=hipcc cmake -D BUILD_TEST=off .. diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def index 28d57be341..4eee97ffec 100644 --- a/tools/singularity/ubuntu20.04_amd_rocm.def +++ b/tools/singularity/ubuntu20.04_amd_rocm.def @@ -2,7 +2,7 @@ BootStrap: docker From: ubuntu:20.04 %environment - export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 + export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -90,7 +90,7 @@ From: ubuntu:20.04 ########################################################################### export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git + git clone -b rocm-4.1.x https://github.com/ROCmSoftwarePlatform/hipCUB.git mkdir hipCUB/build cd hipCUB/build CXX=hipcc cmake -D BUILD_TEST=off .. diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index 121c42f7fd..3c24cdcff4 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -11,6 +11,7 @@ add_executable(test_library_properties test_library_properties.cpp test_main.cpp target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GMock) target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR}) add_test(LibraryProperties test_library_properties) +set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}") set(PKG_COUNT 0) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 182beee7d0..07e920bda7 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -160,7 +160,9 @@ TEST_F(LibraryProperties, box) boxlo[0] = -6.1; boxhi[1] = 7.3; xy = 0.1; + if (!verbose) ::testing::internal::CaptureStdout(); lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz); + if (!verbose) ::testing::internal::GetCapturedStdout(); lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); EXPECT_DOUBLE_EQ(boxlo[0], -6.1); EXPECT_DOUBLE_EQ(boxlo[1], -7.692866); @@ -313,6 +315,121 @@ TEST_F(LibraryProperties, global) EXPECT_DOUBLE_EQ((*d_ptr), 0.1); }; +TEST_F(LibraryProperties, neighlist) +{ + if (!lammps_has_style(lmp, "pair", "sw")) GTEST_SKIP(); + const char sysinit[] = "boundary f f f\n" + "units real\n" + "region box block -5 5 -5 5 -5 5\n" + "create_box 2 box\n" + "mass 1 1.0\n" + "mass 2 1.0\n" + "pair_style hybrid/overlay lj/cut 4.0 lj/cut 4.0 morse 4.0 sw\n" + "pair_coeff * * sw Si.sw Si NULL\n" + "pair_coeff 1 2 morse 0.2 2.0 2.0\n" + "pair_coeff 2 2 lj/cut 1 0.1 2.0\n" + "pair_coeff * * lj/cut 2 0.01 2.0\n" + "compute dist all pair/local dist\n" + "fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector\n" + "thermo_style custom f_dist[*]"; + + const double pos[] = {0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0}; + const tagint ids[] = {1, 2, 3, 4, 5, 6, 7}; + const int types[] = {1, 1, 1, 1, 2, 2, 2}; + + const int numatoms = sizeof(ids) / sizeof(tagint); + + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_commands_string(lmp, sysinit); + lammps_create_atoms(lmp, numatoms, ids, types, pos, nullptr, nullptr, 0); + lammps_command(lmp, "run 0 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + int nhisto = + *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0); + int nskip = *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0); + double minval = + *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0); + double maxval = + *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0); + // 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 + EXPECT_EQ(nhisto, 21); + EXPECT_EQ(nskip, 0); + EXPECT_DOUBLE_EQ(minval, 1.0); + EXPECT_DOUBLE_EQ(maxval, 2.1); + + const int nlocal = lammps_extract_setting(lmp, "nlocal"); + EXPECT_EQ(nlocal, numatoms); + EXPECT_NE(lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0), -1); + EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1); + EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1); + EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1); + EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1); + EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1); + EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1); + EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0), -1); + EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1); + + // full neighbor list for 4 type 1 atoms + // all have 3 type 1 atom neighbors + int idx = lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0); + int num = lammps_neighlist_num_elements(lmp, idx); + EXPECT_EQ(num, 4); + int iatom, inum, *neighbors; + for (int i = 0; i < num; ++i) { + lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); + EXPECT_EQ(iatom, i); + EXPECT_EQ(inum, 3); + EXPECT_NE(neighbors, nullptr); + } + + // half neighbor list for all pairs between type 1 and type 2 + // 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors + idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0); + num = lammps_neighlist_num_elements(lmp, idx); + EXPECT_EQ(num, nlocal); + for (int i = 0; i < num; ++i) { + lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); + if (i < 4) + EXPECT_EQ(inum, 3); + else + EXPECT_EQ(inum, 0); + EXPECT_NE(neighbors, nullptr); + } + + // half neighbor list between type 2 atoms only + // 3 pairs with 2, 1, 0 neighbors + idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0); + num = lammps_neighlist_num_elements(lmp, idx); + EXPECT_EQ(num, 3); + for (int i = 0; i < num; ++i) { + lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); + EXPECT_EQ(inum, 2 - i); + EXPECT_NE(neighbors, nullptr); + } + + // half neighbor list between all pairs. same as simple lj/cut case + idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0); + num = lammps_neighlist_num_elements(lmp, idx); + EXPECT_EQ(num, nlocal); + for (int i = 0; i < num; ++i) { + lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); + EXPECT_EQ(inum, nlocal - 1 - i); + EXPECT_NE(neighbors, nullptr); + } + + // the compute has a half neighbor list + idx = lammps_find_compute_neighlist(lmp, "dist", 0); + num = lammps_neighlist_num_elements(lmp, idx); + EXPECT_EQ(num, nlocal); + for (int i = 0; i < num; ++i) { + lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors); + EXPECT_EQ(inum, nlocal - 1 - i); + EXPECT_NE(neighbors, nullptr); + } +}; + class AtomProperties : public ::testing::Test { protected: void *lmp; diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 9173909806..9bd6e74c9b 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -328,11 +328,7 @@ TEST_F(SimpleCommandsTest, Units) #if defined(LMP_PLUGIN) TEST_F(SimpleCommandsTest, Plugin) { -#if defined(__APPLE__) - std::string loadfmt("plugin load {}plugin.dylib"); -#else std::string loadfmt("plugin load {}plugin.so"); -#endif ::testing::internal::CaptureStdout(); lmp->input->one(fmt::format(loadfmt, "hello")); auto text = ::testing::internal::GetCapturedStdout(); diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 8cef78c6f8..f42594c7aa 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -38,7 +38,6 @@ #include #include #include -#include #include #include @@ -235,41 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // angle_style writer.emit("angle_style", config.angle_style); @@ -340,6 +306,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(AngleStyle, plain) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -566,6 +534,8 @@ TEST(AngleStyle, plain) TEST(AngleStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; @@ -739,6 +709,8 @@ TEST(AngleStyle, omp) TEST(AngleStyle, single) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index fa9f8fbc02..229f7d72fd 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -38,7 +38,6 @@ #include #include #include -#include #include #include @@ -235,41 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // bond_style writer.emit("bond_style", config.bond_style); @@ -340,6 +306,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(BondStyle, plain) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -566,6 +534,8 @@ TEST(BondStyle, plain) TEST(BondStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; @@ -738,6 +708,8 @@ TEST(BondStyle, omp) TEST(BondStyle, single) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -994,6 +966,8 @@ TEST(BondStyle, single) TEST(BondStyle, extract) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index baf3a5f29a..0417b306cb 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -14,6 +14,7 @@ #ifndef TEST_CONFIG_H #define TEST_CONFIG_H +#include #include #include #include @@ -32,6 +33,7 @@ public: std::string date_generated; std::string basename; double epsilon; + std::set skip_tests; std::vector> prerequisites; std::vector pre_commands; std::vector post_commands; @@ -74,6 +76,7 @@ public: init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}), run_stress({0, 0, 0, 0, 0, 0}), global_scalar(0) { + skip_tests.clear(); prerequisites.clear(); pre_commands.clear(); post_commands.clear(); diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index d4d9d3c854..977e04d435 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -15,6 +15,7 @@ #include "test_config.h" #include "yaml.h" #include "yaml_reader.h" +#include "utils.h" #include #include @@ -25,11 +26,14 @@ #include #include +using LAMMPS_NS::utils::split_words; + TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config) { consumers["lammps_version"] = &TestConfigReader::lammps_version; consumers["date_generated"] = &TestConfigReader::date_generated; consumers["epsilon"] = &TestConfigReader::epsilon; + consumers["skip_tests"] = &TestConfigReader::skip_tests; consumers["prerequisites"] = &TestConfigReader::prerequisites; consumers["pre_commands"] = &TestConfigReader::pre_commands; consumers["post_commands"] = &TestConfigReader::post_commands; @@ -66,6 +70,13 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co consumers["equilibrium"] = &TestConfigReader::equilibrium; } +void TestConfigReader::skip_tests(const yaml_event_t &event) +{ + config.skip_tests.clear(); + for (auto &word : split_words((char *)event.data.scalar.value)) + config.skip_tests.insert(word); +} + void TestConfigReader::prerequisites(const yaml_event_t &event) { config.prerequisites.clear(); diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 840228da3a..f82a2b7a15 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -23,6 +23,7 @@ class TestConfigReader : public YamlReader { public: TestConfigReader(TestConfig &config); + void skip_tests(const yaml_event_t &event); void prerequisites(const yaml_event_t &event); void pre_commands(const yaml_event_t &event); void post_commands(const yaml_event_t &event); diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 81df454fcc..2e7bb03dd6 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -38,7 +38,6 @@ #include #include #include -#include #include #include @@ -244,41 +243,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // dihedral_style writer.emit("dihedral_style", config.dihedral_style); @@ -343,6 +309,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(DihedralStyle, plain) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -569,6 +537,8 @@ TEST(DihedralStyle, plain) TEST(DihedralStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index e4b0fa6e02..6ba3f7f6d7 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -42,7 +42,6 @@ #include #include #include -#include #include #include @@ -193,41 +192,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) std::string block(""); YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // natoms writer.emit("natoms", natoms); @@ -288,6 +254,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(FixTimestep, plain) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -730,6 +698,8 @@ TEST(FixTimestep, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 33d95820bd..070acf5ef3 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -38,7 +38,6 @@ #include #include #include -#include #include #include @@ -235,41 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // improper_style writer.emit("improper_style", config.improper_style); @@ -334,6 +300,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(ImproperStyle, plain) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -560,6 +528,8 @@ TEST(ImproperStyle, plain) TEST(ImproperStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index 69a2b96822..e26eb6a8fb 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -16,16 +16,19 @@ #include "test_config.h" #include "test_config_reader.h" #include "utils.h" +#include "yaml_writer.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include +#include #include #include #include using LAMMPS_NS::utils::split_words; +using LAMMPS_NS::utils::trim; // common read_yaml_file function bool read_yaml_file(const char *infile, TestConfig &config) @@ -37,6 +40,55 @@ bool read_yaml_file(const char *infile, TestConfig &config) return true; } +// write out common header items for yaml files +void write_yaml_header(YamlWriter *writer, + TestConfig *cfg, + const char *version) +{ + // lammps_version + writer->emit("lammps_version", version); + + // date_generated + std::time_t now = time(NULL); + std::string block = trim(ctime(&now)); + writer->emit("date_generated", block); + + // epsilon + writer->emit("epsilon", cfg->epsilon); + + // skip tests + block.clear(); + for (auto &skip : cfg->skip_tests) { + if (block.empty()) block = skip; + else block += " " + skip; + } + writer->emit("skip_tests", block); + + // prerequisites + block.clear(); + for (auto &prerequisite : cfg->prerequisites) { + block += prerequisite.first + " " + prerequisite.second + "\n"; + } + writer->emit_block("prerequisites", block); + + // pre_commands + block.clear(); + for (auto &command : cfg->pre_commands) { + block += command + "\n"; + } + writer->emit_block("pre_commands", block); + + // post_commands + block.clear(); + for (auto &command : cfg->post_commands) { + block += command + "\n"; + } + writer->emit_block("post_commands", block); + + // input_file + writer->emit("input_file", cfg->input_file); +} + // need to be defined in unit test body extern void generate_yaml_file(const char *, const TestConfig &); diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index ee0be2a637..0f30467f6b 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -22,6 +22,10 @@ extern bool print_stats; extern bool verbose; extern std::string INPUT_FOLDER; +// convenience method to write out common entries +void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, + const char *version); + #define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \ do { \ const double diff = fabs(val1 - val2); \ @@ -31,10 +35,11 @@ extern std::string INPUT_FOLDER; EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \ } while (0); -#endif - #if defined _WIN32 static const char PATH_SEP = '\\'; #else static const char PATH_SEP = '/'; #endif + +#endif + diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index edfad1f923..5ea7fc371c 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -40,7 +40,6 @@ #include #include #include -#include #include #include @@ -125,6 +124,13 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new command("pair_coeff " + pair_coeff); } + // set this here explicitly to a setting different + // from the default, so we can spot YAML files for + // long-range interactions that do not include these + // settings. they will fail after restart or read data. + command("pair_modify table 0"); + command("pair_modify table/disp 0"); + for (auto &post_command : cfg.post_commands) { command(post_command); } @@ -238,41 +244,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) YamlWriter writer(outfile); - // lammps_version - writer.emit("lammps_version", lmp->version); - - // date_generated - std::time_t now = time(NULL); - block = ctime(&now); - block = block.substr(0, block.find("\n") - 1); - writer.emit("date_generated", block); - - // epsilon - writer.emit("epsilon", config.epsilon); - - // prerequisites - block.clear(); - for (auto &prerequisite : config.prerequisites) { - block += prerequisite.first + " " + prerequisite.second + "\n"; - } - writer.emit_block("prerequisites", block); - - // pre_commands - block.clear(); - for (auto &command : config.pre_commands) { - block += command + "\n"; - } - writer.emit_block("pre_commands", block); - - // post_commands - block.clear(); - for (auto &command : config.post_commands) { - block += command + "\n"; - } - writer.emit_block("post_commands", block); - - // input_file - writer.emit("input_file", config.input_file); + // write yaml header + write_yaml_header(&writer, &test_config, lmp->version); // pair_style writer.emit("pair_style", config.pair_style); @@ -343,6 +316,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) TEST(PairStyle, plain) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -625,9 +600,14 @@ TEST(PairStyle, plain) TEST(PairStyle, omp) { if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "omp", "4", "-sf", "omp"}; + // cannot run dpd styles with more than 1 thread due to using multiple pRNGs + if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1"; + char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); @@ -649,14 +629,6 @@ TEST(PairStyle, omp) EXPECT_THAT(output, StartsWith("LAMMPS (")); EXPECT_THAT(output, HasSubstr("Loop time")); - if (utils::strmatch(test_config.pair_style, "^dpd")) { - std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n"; - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - // abort if running in parallel and not all atoms are local const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); @@ -804,13 +776,136 @@ TEST(PairStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(PairStyle, gpu) +{ + if (!LAMMPS::is_installed_pkg("GPU")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + + const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu"}; + const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu", "-pk", "gpu", "0", "neigh", "no"}; + + char **argv = (char **)args_neigh; + int argc = sizeof(args_neigh) / sizeof(char *); + + // cannot use GPU neighbor list with hybrid pair style (yet) + if (test_config.pair_style.substr(0, 6) == "hybrid") { + argv = (char **)args_noneigh; + argc = sizeof(args_noneigh) / sizeof(char *); + } + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(argc, argv, test_config, false); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /gpu suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error for GPU package depending on precision setting + double epsilon = test_config.epsilon; + if (Info::has_accelerator_feature("GPU","precision","double")) + epsilon *= 7.5; + else if (Info::has_accelerator_feature("GPU","precision","mixed")) + epsilon *= 5.0e8; + else epsilon *= 1.0e10; + // relax test precision when using pppm and single precision FFTs, but only when also running with double precision +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag && Info::has_accelerator_feature("GPU","precision","double")) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + const std::vector &f_ref = test_config.init_forces; + const std::vector &f_run = test_config.run_forces; + ErrorStats stats; + + auto f = lmp->atom->f; + auto tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl; + + auto pair = lmp->force->pair; + auto stress = pair->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon); + EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + f = lmp->atom->f; + tag = lmp->atom->tag; + stats.reset(); + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon); + EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon); + } + if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl; + + stress = pair->virial; + stats.reset(); + EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon); + EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon); + if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl; + + stats.reset(); + auto id = lmp->modify->find_compute("sum"); + auto energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); + EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); + EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + TEST(PairStyle, intel) { if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-pk", "intel", "0", "mode", "double", "omp", "4", "lrt", "no", "-sf", "intel"}; + // cannot use more than 1 thread for dpd styles due to pRNG + if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1"; + char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); @@ -829,23 +924,6 @@ TEST(PairStyle, intel) GTEST_SKIP(); } - if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd") || - utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) { - std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n"; - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - - if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm/disp/intel")) { - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - std::cerr << "Skipping kspace style pppm/disp/intel\n"; - GTEST_SKIP(); - } - // relax error a bit for USER-INTEL package double epsilon = 7.5 * test_config.epsilon; // relax test precision when using pppm and single precision FFTs @@ -946,6 +1024,8 @@ TEST(PairStyle, intel) TEST(PairStyle, opt) { if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"}; char **argv = (char **)args; @@ -1051,6 +1131,8 @@ TEST(PairStyle, opt) TEST(PairStyle, single) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; @@ -1308,6 +1390,8 @@ TEST(PairStyle, single) TEST(PairStyle, extract) { + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index 3d0dc17371..83c9609995 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index a82e2f66b3..ffd48d7727 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml index f8b3982573..72ee6626c8 100644 --- a/unittest/force-styles/tests/angle-class2_p6.yaml +++ b/unittest/force-styles/tests/angle-class2_p6.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine.yaml b/unittest/force-styles/tests/angle-cosine.yaml index 69d3c7439d..3b80dfe647 100644 --- a/unittest/force-styles/tests/angle-cosine.yaml +++ b/unittest/force-styles/tests/angle-cosine.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml index 131e91789f..e59eda767f 100644 --- a/unittest/force-styles/tests/angle-cosine_delta.yaml +++ b/unittest/force-styles/tests/angle-cosine_delta.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml index d8fba5c6ee..1c6cb7158d 100644 --- a/unittest/force-styles/tests/angle-cosine_periodic.yaml +++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Mar 2021 -date_generated: Mon Mar 22 16:25:49 202 +date_generated: Tue Apr 6 18:38:56 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine_shift.yaml b/unittest/force-styles/tests/angle-cosine_shift.yaml index 3ea5e257e0..0518db6d83 100644 --- a/unittest/force-styles/tests/angle-cosine_shift.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml index cf19a26b1f..f237af9bb2 100644 --- a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml index c9ab2e5448..ad00a9e357 100644 --- a/unittest/force-styles/tests/angle-cosine_squared.yaml +++ b/unittest/force-styles/tests/angle-cosine_squared.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-cross.yaml b/unittest/force-styles/tests/angle-cross.yaml index ccaf5f3be6..5e5db1d8cb 100644 --- a/unittest/force-styles/tests/angle-cross.yaml +++ b/unittest/force-styles/tests/angle-cross.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-fourier.yaml b/unittest/force-styles/tests/angle-fourier.yaml index d36d2cefd7..487458bf60 100644 --- a/unittest/force-styles/tests/angle-fourier.yaml +++ b/unittest/force-styles/tests/angle-fourier.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-fourier_simple.yaml b/unittest/force-styles/tests/angle-fourier_simple.yaml index abd9218c7f..ee318b013f 100644 --- a/unittest/force-styles/tests/angle-fourier_simple.yaml +++ b/unittest/force-styles/tests/angle-fourier_simple.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-gaussian.yaml b/unittest/force-styles/tests/angle-gaussian.yaml index 0103811913..dd11d73b1f 100644 --- a/unittest/force-styles/tests/angle-gaussian.yaml +++ b/unittest/force-styles/tests/angle-gaussian.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 29 Oct 2020 -date_generated: Sat Nov 14 17:18:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-harmonic.yaml b/unittest/force-styles/tests/angle-harmonic.yaml index 6d9cf67210..7490bf6764 100644 --- a/unittest/force-styles/tests/angle-harmonic.yaml +++ b/unittest/force-styles/tests/angle-harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-hybrid.yaml b/unittest/force-styles/tests/angle-hybrid.yaml index f68d23e790..a46c6c69e4 100644 --- a/unittest/force-styles/tests/angle-hybrid.yaml +++ b/unittest/force-styles/tests/angle-hybrid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-mm3.yaml b/unittest/force-styles/tests/angle-mm3.yaml index d4bf2b8cb5..cf857f86d5 100644 --- a/unittest/force-styles/tests/angle-mm3.yaml +++ b/unittest/force-styles/tests/angle-mm3.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:24 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml index 912825d3a2..3fd927ac4a 100644 --- a/unittest/force-styles/tests/angle-quartic.yaml +++ b/unittest/force-styles/tests/angle-quartic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 4e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml index 7dc66d9edf..979750b11c 100644 --- a/unittest/force-styles/tests/angle-table_linear.yaml +++ b/unittest/force-styles/tests/angle-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml index 10edec26fd..7adb7240ec 100644 --- a/unittest/force-styles/tests/angle-table_spline.yaml +++ b/unittest/force-styles/tests/angle-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/angle-zero.yaml b/unittest/force-styles/tests/angle-zero.yaml index 71f4451d72..b2f1a0ec90 100644 --- a/unittest/force-styles/tests/angle-zero.yaml +++ b/unittest/force-styles/tests/angle-zero.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/atomic-pair-adp.yaml b/unittest/force-styles/tests/atomic-pair-adp.yaml index c8eb06a3be..8d8a707bff 100644 --- a/unittest/force-styles/tests/atomic-pair-adp.yaml +++ b/unittest/force-styles/tests/atomic-pair-adp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:58 2021 epsilon: 5e-13 prerequisites: ! | pair adp diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 0dbd3b2e92..0fc90345a3 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:58 2021 epsilon: 5e-12 prerequisites: ! | pair atm pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: atm 12.0 5.0 diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml index e2398914a2..3faebc561b 100644 --- a/unittest/force-styles/tests/atomic-pair-beck.yaml +++ b/unittest/force-styles/tests/atomic-pair-beck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 prerequisites: ! | pair beck diff --git a/unittest/force-styles/tests/atomic-pair-born.yaml b/unittest/force-styles/tests/atomic-pair-born.yaml index 4769fc729c..52fcbef141 100644 --- a/unittest/force-styles/tests/atomic-pair-born.yaml +++ b/unittest/force-styles/tests/atomic-pair-born.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 prerequisites: ! | pair born diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml index 9ac3710674..537ac447b5 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 prerequisites: ! | pair colloid diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml index 7923d672eb..025a7faa05 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 prerequisites: ! | pair colloid diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml index 38d51f3566..9ead662a06 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 prerequisites: ! | pair colloid diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml index 516395e3c2..be3ba744d0 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-14 prerequisites: ! | pair colloid diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml index b52ad6fe37..cd6c7595e8 100644 --- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml +++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:59 2021 epsilon: 5e-13 prerequisites: ! | pair colloid diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index 455f932258..c606813d56 100644 --- a/unittest/force-styles/tests/atomic-pair-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 6e-12 prerequisites: ! | pair eam diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml index a2d39bdd7c..072a0a97c0 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 prerequisites: ! | pair eam/alloy diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml index 4684951547..033c341f08 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 7.5e-12 prerequisites: ! | pair eam/alloy diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml index c1d189e1d8..bda14a9e5a 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 prerequisites: ! | pair eam/cd diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml index 6dd89be146..4f6891bae6 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 prerequisites: ! | pair eam/cd/old diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml index bf5269b8cb..e2ac5f0cae 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:00 2021 epsilon: 5e-12 prerequisites: ! | pair eam/cd diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml index f978b7d444..89ad740424 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:01 2021 epsilon: 5e-12 prerequisites: ! | pair eam/fs diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml index eae925a38d..bf7f4f338b 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:01 2021 epsilon: 7.5e-12 prerequisites: ! | pair eam/fs diff --git a/unittest/force-styles/tests/atomic-pair-eam_he.yaml b/unittest/force-styles/tests/atomic-pair-eam_he.yaml index f82b4182b3..001301fe1a 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_he.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_he.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Wed Jan 13 22:16:02 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:01 2021 epsilon: 5e-12 prerequisites: ! | pair eam/he diff --git a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml index 62324447a3..236b9538a7 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Wed Jan 13 22:16:02 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 7.5e-12 prerequisites: ! | pair eam/he diff --git a/unittest/force-styles/tests/atomic-pair-eam_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_real.yaml index a9df9364a0..89e7c1ce0b 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_real.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 5e-12 prerequisites: ! | pair eam diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml index b1a0ae521e..91b7fd8db4 100644 --- a/unittest/force-styles/tests/atomic-pair-edip.yaml +++ b/unittest/force-styles/tests/atomic-pair-edip.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 7.5e-13 prerequisites: ! | pair edip pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-eim.yaml b/unittest/force-styles/tests/atomic-pair-eim.yaml index 8e9b4ee2c0..4814029a3c 100644 --- a/unittest/force-styles/tests/atomic-pair-eim.yaml +++ b/unittest/force-styles/tests/atomic-pair-eim.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 1e-11 prerequisites: ! | pair eim diff --git a/unittest/force-styles/tests/atomic-pair-gauss.yaml b/unittest/force-styles/tests/atomic-pair-gauss.yaml index a6db06e019..7d4c2029db 100644 --- a/unittest/force-styles/tests/atomic-pair-gauss.yaml +++ b/unittest/force-styles/tests/atomic-pair-gauss.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:22 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 5e-12 prerequisites: ! | pair gauss diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index b3569a7e74..a681657b65 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:02 2021 epsilon: 1e-11 prerequisites: ! | pair eam/fs diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml index 2098f90e13..d2f511b3ea 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 5e-12 prerequisites: ! | pair eam/fs diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml index 87d7994740..84bf844350 100644 --- a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml +++ b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 5e-13 prerequisites: ! | pair kim diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml index 308f734ab0..7d93a698e0 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 5e-13 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: meam/c diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 68ac2d0169..7fd61ac2aa 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 1e-14 prerequisites: ! | pair meam/spline pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.metal pair_style: meam/spline diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index 44f580f439..b9f330e6de 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 1e-14 prerequisites: ! | pair meam/sw/spline pre_commands: ! | echo screen variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" atom_modify map array units metal lattice diamond 5.43 diff --git a/unittest/force-styles/tests/atomic-pair-momb.yaml b/unittest/force-styles/tests/atomic-pair-momb.yaml index 525198b071..2ee1c80ff0 100644 --- a/unittest/force-styles/tests/atomic-pair-momb.yaml +++ b/unittest/force-styles/tests/atomic-pair-momb.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:03 2021 epsilon: 2.5e-12 prerequisites: ! | pair momb diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index de80912015..57f0812bca 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:23 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:04 2021 epsilon: 1e-12 prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 18 y final 0 18 z final 0 18 input_file: in.metal diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml index db4bb284fa..567bddf5ce 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:25 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:06 2021 epsilon: 2e-10 prerequisites: ! | pair reax/c diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml index 32a75749b1..efdf3ff5de 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:26 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:08 2021 epsilon: 5e-13 prerequisites: ! | pair reax/c diff --git a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml index d4401d6895..c67ff58bf8 100644 --- a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:09 2021 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml index 14dd697e49..bb7f3959e0 100644 --- a/unittest/force-styles/tests/atomic-pair-table_linear.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml index 769d94b350..8752fa49a8 100644 --- a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml index a4dce1338b..276dae27c2 100644 --- a/unittest/force-styles/tests/atomic-pair-table_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-13 prerequisites: ! | pair table diff --git a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml index 4011d89240..1529cf51b9 100644 --- a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml +++ b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-14 prerequisites: ! | atom sphere diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml index 13c2493d88..19647a56ed 100644 --- a/unittest/force-styles/tests/bond-class2.yaml +++ b/unittest/force-styles/tests/bond-class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-fene.yaml b/unittest/force-styles/tests/bond-fene.yaml index dffbcf6f8b..00b66e2466 100644 --- a/unittest/force-styles/tests/bond-fene.yaml +++ b/unittest/force-styles/tests/bond-fene.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-fene_expand.yaml b/unittest/force-styles/tests/bond-fene_expand.yaml index 8b3513737f..f29213e126 100644 --- a/unittest/force-styles/tests/bond-fene_expand.yaml +++ b/unittest/force-styles/tests/bond-fene_expand.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml index 92157d7155..b5553fb053 100644 --- a/unittest/force-styles/tests/bond-gaussian.yaml +++ b/unittest/force-styles/tests/bond-gaussian.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 29 Oct 2020 -date_generated: Sat Nov 14 16:49:01 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml index 14fc81b49c..13ad366fed 100644 --- a/unittest/force-styles/tests/bond-gromos.yaml +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 diff --git a/unittest/force-styles/tests/bond-harmonic.yaml b/unittest/force-styles/tests/bond-harmonic.yaml index 0bbe86c3c2..a277586a2e 100644 --- a/unittest/force-styles/tests/bond-harmonic.yaml +++ b/unittest/force-styles/tests/bond-harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index bc8fa72d85..9726574bee 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: -9395.51998238922 diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml index 9fe6db9b1f..9406206497 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 0 diff --git a/unittest/force-styles/tests/bond-hybrid.yaml b/unittest/force-styles/tests/bond-hybrid.yaml index 9e2d6f9be7..44d4579aa2 100644 --- a/unittest/force-styles/tests/bond-hybrid.yaml +++ b/unittest/force-styles/tests/bond-hybrid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -16,7 +16,7 @@ bond_coeff: ! | 3 morse 7000.0 0.2 1.3 4 harmonic 650.0 1.2 5 harmonic 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.63957309438403 diff --git a/unittest/force-styles/tests/bond-mm3.yaml b/unittest/force-styles/tests/bond-mm3.yaml index f93ee4ace3..4e4c2c19d3 100644 --- a/unittest/force-styles/tests/bond-mm3.yaml +++ b/unittest/force-styles/tests/bond-mm3.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.24726500827314 diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml index fea8739e5e..ba76e2f153 100644 --- a/unittest/force-styles/tests/bond-morse.yaml +++ b/unittest/force-styles/tests/bond-morse.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 7000.0 0.2 1.3 4 7500.0 0.4 1.2 5 7000.0 0.3 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | r0 1 natoms: 29 diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml index cb3e10d14f..ef4f59df5b 100644 --- a/unittest/force-styles/tests/bond-nonlinear.yaml +++ b/unittest/force-styles/tests/bond-nonlinear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 2.0 4 650.0 1.2 1.4 5 450.0 1.0 1.1 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 1.94517280328209 diff --git a/unittest/force-styles/tests/bond-quartic.yaml b/unittest/force-styles/tests/bond-quartic.yaml index b7248b64cf..9d49991d5a 100644 --- a/unittest/force-styles/tests/bond-quartic.yaml +++ b/unittest/force-styles/tests/bond-quartic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 10:06:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 307c9ef9bd..b2ffe6360a 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:22 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.83475893645922 diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index 23ee0426da..3b4ffe462e 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.78937402460163 diff --git a/unittest/force-styles/tests/bond-zero.yaml b/unittest/force-styles/tests/bond-zero.yaml index 9c87712465..e3458f7d50 100644 --- a/unittest/force-styles/tests/bond-zero.yaml +++ b/unittest/force-styles/tests/bond-zero.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:34 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:23 2021 epsilon: 1e-14 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 1.3 4 1.2 5 1.0 -equilibrium: 5 1.5 1.1 1.3 1.2 1.0 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | r0 1 natoms: 29 diff --git a/unittest/force-styles/tests/dihedral-charmm.yaml b/unittest/force-styles/tests/dihedral-charmm.yaml index 18df3bcd0f..471e85de89 100644 --- a/unittest/force-styles/tests/dihedral-charmm.yaml +++ b/unittest/force-styles/tests/dihedral-charmm.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:32:00 202 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml index f1aa53eb63..0f0a76c8de 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:32:07 202 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-class2.yaml b/unittest/force-styles/tests/dihedral-class2.yaml index 9ba2319072..9dfcc918a5 100644 --- a/unittest/force-styles/tests/dihedral-class2.yaml +++ b/unittest/force-styles/tests/dihedral-class2.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 8e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml index 69735c90a7..806a65bd8a 100644 --- a/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml +++ b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-fourier.yaml b/unittest/force-styles/tests/dihedral-fourier.yaml index b2e9dffad2..84b5d8f920 100644 --- a/unittest/force-styles/tests/dihedral-fourier.yaml +++ b/unittest/force-styles/tests/dihedral-fourier.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-harmonic.yaml b/unittest/force-styles/tests/dihedral-harmonic.yaml index 4e8fa89118..6c54a96142 100644 --- a/unittest/force-styles/tests/dihedral-harmonic.yaml +++ b/unittest/force-styles/tests/dihedral-harmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-helix.yaml b/unittest/force-styles/tests/dihedral-helix.yaml index 992916d8ab..f775cd2164 100644 --- a/unittest/force-styles/tests/dihedral-helix.yaml +++ b/unittest/force-styles/tests/dihedral-helix.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 4e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-hybrid.yaml b/unittest/force-styles/tests/dihedral-hybrid.yaml index 4826754536..4747958fab 100644 --- a/unittest/force-styles/tests/dihedral-hybrid.yaml +++ b/unittest/force-styles/tests/dihedral-hybrid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 20:43:34 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml index 60ce4d574f..1694ed2e66 100644 --- a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml +++ b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-nharmonic.yaml b/unittest/force-styles/tests/dihedral-nharmonic.yaml index b3101ff379..564864a636 100644 --- a/unittest/force-styles/tests/dihedral-nharmonic.yaml +++ b/unittest/force-styles/tests/dihedral-nharmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-opls.yaml b/unittest/force-styles/tests/dihedral-opls.yaml index 3b0c897d68..03164e2c36 100644 --- a/unittest/force-styles/tests/dihedral-opls.yaml +++ b/unittest/force-styles/tests/dihedral-opls.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-quadratic.yaml b/unittest/force-styles/tests/dihedral-quadratic.yaml index c03382dc22..ed230b7c23 100644 --- a/unittest/force-styles/tests/dihedral-quadratic.yaml +++ b/unittest/force-styles/tests/dihedral-quadratic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:38 202 +date_generated: Fri Feb 26 23:09:35 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-zero.yaml b/unittest/force-styles/tests/dihedral-zero.yaml index 2573cf7501..04652cbfc6 100644 --- a/unittest/force-styles/tests/dihedral-zero.yaml +++ b/unittest/force-styles/tests/dihedral-zero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 18:38:39 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml index 4bf25f3b33..f0ec2f1292 100644 --- a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml +++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Thu Mar 25 14:07:45 202 -epsilon: 1e-14 +epsilon: 5e-13 prerequisites: ! | atom full fix adapt diff --git a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml index 39bbfcf280..47786b33fe 100644 --- a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 9e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml index 421051601a..78f260bd39 100644 --- a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml index 18dd4cf4b2..34c6afbbf5 100644 --- a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml index 41299b2ec8..6b52979777 100644 --- a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2.5e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-drag.yaml b/unittest/force-styles/tests/fix-timestep-drag.yaml index bb4908f55e..fbcee25721 100644 --- a/unittest/force-styles/tests/fix-timestep-drag.yaml +++ b/unittest/force-styles/tests/fix-timestep-drag.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml index 394af87faa..cd0fe2b7d4 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2e-13 prerequisites: ! | atom full @@ -13,7 +13,7 @@ input_file: in.fourmol natoms: 29 global_scalar: -0.0309186331146529 global_vector: ! |- - 3 0.0 -2.220446049250313e-16 2.220446049250313e-16 + 3 0 -2.220446049250313e-16 2.220446049250313e-16 run_pos: ! |2 1 -2.7045797446143222e-01 2.4912780824342802e+00 -1.6702148063946790e-01 2 3.1004707684044314e-01 2.9610914097014920e+00 -8.5452223796947857e-01 diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml index f45b6c05c9..6312ce5d52 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml index 94137f59b8..13d43663a2 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:53 2021 epsilon: 2e-13 prerequisites: ! | atom full @@ -18,7 +18,7 @@ input_file: in.fourmol natoms: 29 global_scalar: 0 global_vector: ! |- - 3 10.275935322301738 0.0 -1.1102230246251565e-16 + 3 10.275935322301738 0 -1.1102230246251565e-16 run_pos: ! |2 1 -2.7027400245078581e-01 2.4912153249078419e+00 -1.6697700443575972e-01 2 3.1048749486212474e-01 2.9612319277095587e+00 -8.5462053704633356e-01 diff --git a/unittest/force-styles/tests/fix-timestep-heat.yaml b/unittest/force-styles/tests/fix-timestep-heat.yaml index a7197528f5..a93468f7e8 100644 --- a/unittest/force-styles/tests/fix-timestep-heat.yaml +++ b/unittest/force-styles/tests/fix-timestep-heat.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-heat_region.yaml b/unittest/force-styles/tests/fix-timestep-heat_region.yaml index 1439af67ad..9c8f740456 100644 --- a/unittest/force-styles/tests/fix-timestep-heat_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-heat_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-lineforce.yaml b/unittest/force-styles/tests/fix-timestep-lineforce.yaml index 8acfe82ce3..fbb3a4f16f 100644 --- a/unittest/force-styles/tests/fix-timestep-lineforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-lineforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-momentum.yaml b/unittest/force-styles/tests/fix-timestep-momentum.yaml index 96a3e9d4bb..4ae3b928bf 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml index 454d9c632c..89e6518c7b 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nph.yaml b/unittest/force-styles/tests/fix-timestep-nph.yaml index 0eb8716aaf..a21fe19fa8 100644 --- a/unittest/force-styles/tests/fix-timestep-nph.yaml +++ b/unittest/force-styles/tests/fix-timestep-nph.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml index b086a1b95e..b7d7a2a32e 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 4e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml index 8dec2a1bec..1a47662b76 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 2e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml index b4093b7a3d..c2a4da9695 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:54 2021 epsilon: 5e-12 prerequisites: ! | atom full @@ -13,7 +13,7 @@ input_file: in.fourmol natoms: 29 global_scalar: 354.174797856098 global_vector: ! |- - 48 1.3901404465408471 5.463126417846173 27.522868094744837 0.6808509272696268 1.432899560678195 24.73621155835892 0.059175794171946315 0.058864829843401814 0.12700748296200176 0.02134537927441898 -0.006866713927713234 -0.03517153788806217 0.03214843910942283 0.03135716661218002 0.05847613666451851 0.010015733944968137 -0.004026286211139594 -0.020364872327366976 0.32458573874717506 0.03420953094338522 0.00010301961702814269 0.40071682483624077 0.09021935542363528 0.0016272628807846479 23.20496983817849 1.0856361420490914 5.469362788109317 3.86897924261614 0.20400675418492722 60.79661790199697 0.004555933286932949 0.004555933286932949 0.004555933286932949 0.0 0.0 0.0 23.105498800354294 21.982100664555755 76.44567329133054 2.242648057096569 0.36241390540377744 9.27169098501188 0.06450189547628359 0.006798140909455242 2.0472127318975922e-05 119.66012864844495 6.065599766319885 0.0019732846899264155 + 48 1.3901404465408471 5.463126417846173 27.522868094744837 0.6808509272696268 1.432899560678195 24.73621155835892 0.059175794171946315 0.058864829843401814 0.12700748296200176 0.02134537927441898 -0.006866713927713234 -0.03517153788806217 0.03214843910942283 0.03135716661218002 0.05847613666451851 0.010015733944968137 -0.004026286211139594 -0.020364872327366976 0.32458573874717506 0.03420953094338522 0.00010301961702814269 0.40071682483624077 0.09021935542363528 0.0016272628807846479 23.20496983817849 1.0856361420490914 5.469362788109317 3.86897924261614 0.20400675418492722 60.79661790199697 0.004555933286932949 0.004555933286932949 0.004555933286932949 0 0 0 23.105498800354294 21.982100664555755 76.44567329133054 2.242648057096569 0.36241390540377744 9.27169098501188 0.06450189547628359 0.006798140909455242 2.0472127318975922e-05 119.66012864844495 6.065599766319885 0.0019732846899264155 run_pos: ! |2 1 -8.2271095985417642e-01 2.8289040859356991e+00 -1.1444756137720979e-01 2 -2.2035635832079414e-01 3.3160751622563218e+00 -8.8905665482321261e-01 diff --git a/unittest/force-styles/tests/fix-timestep-nve.yaml b/unittest/force-styles/tests/fix-timestep-nve.yaml index 5d2efa1373..09d1efe402 100644 --- a/unittest/force-styles/tests/fix-timestep-nve.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:40 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml index bc6a16704f..1efd576e57 100644 --- a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml index 17e9923d45..33b5295a53 100644 --- a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nvt.yaml b/unittest/force-styles/tests/fix-timestep-nvt.yaml index 6a4ead99c1..298b506ab2 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml index 01131a3803..413902e1ff 100644 --- a/unittest/force-styles/tests/fix-timestep-oneway.yaml +++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 4e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-planeforce.yaml b/unittest/force-styles/tests/fix-timestep-planeforce.yaml index e4ad9f124e..ba1b93f9f2 100644 --- a/unittest/force-styles/tests/fix-timestep-planeforce.yaml +++ b/unittest/force-styles/tests/fix-timestep-planeforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml index 5bbf178dc3..c5bed62746 100644 --- a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 2e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml index 03ba9a64b9..92ac0b5cab 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 3e-10 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml index cad83187c6..2a4b6d9cb6 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:55 2021 epsilon: 1e-10 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-restrain.yaml b/unittest/force-styles/tests/fix-timestep-restrain.yaml index b504554484..c6806c3176 100644 --- a/unittest/force-styles/tests/fix-timestep-restrain.yaml +++ b/unittest/force-styles/tests/fix-timestep-restrain.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:41 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 2e-13 prerequisites: ! | atom full @@ -13,7 +13,7 @@ input_file: in.fourmol natoms: 29 global_scalar: 114.558406487374 global_vector: ! |- - 3 0.15090319643872077 29.7021302625337 0.0 + 3 0.15090319643872077 29.7021302625337 0 run_pos: ! |2 1 -2.7049081044736850e-01 2.4911173559795530e+00 -1.6698991821614786e-01 2 3.0937052624736794e-01 2.9607167765013171e+00 -8.5481885843536709e-01 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml index 00201c36b5..9646f73313 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:53 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml index 418614b035..bf27b25c5d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:54 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml index f23297ece8..3a3f0cd59a 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:54 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-12 prerequisites: ! | atom full @@ -14,7 +14,7 @@ post_commands: ! | input_file: in.fourmol natoms: 29 run_stress: ! |- - -4.9200116134789241e+01 -2.6907707565985238e+01 -6.0080860422273377e+00 -2.5620423972099417e+01 -1.3450224059984127e+01 -1.4947288486998911e+00 + -4.9200116134788829e+01 -2.6907707565985422e+01 -6.0080860422273261e+00 -2.5620423972099612e+01 -1.3450224059983762e+01 -1.4947288487001149e+00 global_scalar: 18.3405601674143 run_pos: ! |2 1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01 @@ -41,7 +41,7 @@ run_pos: ! |2 22 4.3655322291888483e+00 -4.2084949965552569e+00 -4.4622011117402334e+00 23 5.7380414793463101e+00 -3.5841969195032686e+00 -3.8827839830470232e+00 24 2.0701314765323913e+00 3.1499370533342308e+00 3.1565324852522920e+00 - 25 1.3030170721374779e+00 3.2711173927682236e+00 2.5081940917429755e+00 + 25 1.3030170721374770e+00 3.2711173927682236e+00 2.5081940917429755e+00 26 2.5776230782480054e+00 4.0127347068243875e+00 3.2182355138709262e+00 27 -1.9613581876744357e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678509e+00 @@ -64,15 +64,15 @@ run_vel: ! |2 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 3.6149625095704480e-04 -3.1032459262907435e-04 8.1043030117346128e-04 - 19 8.5103884665346124e-04 -1.4572280596788089e-03 1.0163621287634045e-03 - 20 -6.5204659278589121e-04 4.3989037444288817e-04 4.9909839028508280e-04 - 21 -1.3888125881903863e-03 -3.1978049143082245e-04 1.1455681499836596e-03 - 22 -1.6084223477729515e-03 -1.5355394240820991e-03 1.4772010826232349e-03 - 23 2.6392672378804170e-04 -3.9375414431174621e-03 -3.6991583139727824e-04 - 24 8.6062827067889477e-04 -9.4179873474469237e-04 5.5396395550012714e-04 - 25 1.5933645477487534e-03 -2.2139156625681600e-03 -5.5078029695647803e-04 - 26 -1.5679561743998831e-03 3.5146224354725699e-04 2.4446924193334539e-03 + 18 3.6149625095704670e-04 -3.1032459262907857e-04 8.1043030117346052e-04 + 19 8.5103884665345799e-04 -1.4572280596788108e-03 1.0163621287634071e-03 + 20 -6.5204659278590292e-04 4.3989037444289630e-04 4.9909839028508204e-04 + 21 -1.3888125881903854e-03 -3.1978049143082060e-04 1.1455681499836594e-03 + 22 -1.6084223477729519e-03 -1.5355394240820970e-03 1.4772010826232353e-03 + 23 2.6392672378803975e-04 -3.9375414431174552e-03 -3.6991583139727889e-04 + 24 8.6062827067889835e-04 -9.4179873474469346e-04 5.5396395550012497e-04 + 25 1.5933645477487516e-03 -2.2139156625681669e-03 -5.5078029695647564e-04 + 26 -1.5679561743998831e-03 3.5146224354726187e-04 2.4446924193334495e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml index 4e5c3cf1bc..4b4f53b240 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:55 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml index 11d6870a42..6a7fa3c8a5 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:55 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 6.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml index f85f2119b5..2b1fbc73b5 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:56 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml index 4b5a717e25..008499c206 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:56 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml index ee40036bf9..a78dd6c421 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:57 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:56 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml index d422c3d56e..32a3f6af71 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:57 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml index d72a0ff3b7..85aa11e3e0 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:58 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml index 74121559aa..87655f456b 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:58 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml index 8a3a1d9c31..be224eb6ad 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:59 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml index 654b85416a..b0e0040070 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:36:59 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml index e419416c7e..61957af75d 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:37:00 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml index 2c5fa3a2c0..837363d059 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 22:37:00 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml index 4ff222aff6..05ea1b2adb 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 2e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml index bf1d08df34..50eafa8f6a 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:57 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml index 960368a081..00a1b270f9 100644 --- a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml +++ b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 1e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml index 1cc3dfe429..3317f7a187 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 3e-10 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml index afbba6c6d7..41b3e8c1f9 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 3.5e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml index 3b2858ba00..7207392b84 100644 --- a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml +++ b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml index f25b7b0334..c6627219d7 100644 --- a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml +++ b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 2e-14 prerequisites: ! | atom full @@ -12,7 +12,7 @@ post_commands: ! | input_file: in.fourmol natoms: 29 global_vector: ! |- - 7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5.0 1.1439828473945521 1.1439828473945521 0.0 + 7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5 1.1439828473945521 1.1439828473945521 0 run_pos: ! |2 1 -2.7043651355831022e-01 2.4911967678686477e+00 -1.6696328159792090e-01 2 3.1005937993458582e-01 2.9612162404086972e+00 -8.5466839405216255e-01 diff --git a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml index 66a9ff9449..266d88dc85 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:42 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 1e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml index 66588fefaf..496f903c1a 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml index fbd7e9d879..bcb672321e 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_self.yaml b/unittest/force-styles/tests/fix-timestep-spring_self.yaml index 96755572bf..cf303b8757 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_self.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_self.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:58 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml index bdb2cad1d4..d7172d3811 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml index 7975b61a13..8b2d946782 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml index ef6535888d..a25a54e733 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml index 8716de39de..c66a1f2f59 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 3e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml index 6c53252d14..9cb1a096e5 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml index e1de14d018..779d1b30c3 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 3e-14 prerequisites: ! | atom full @@ -17,7 +17,7 @@ run_stress: ! |2- 0.0000000000000000e+00 7.2422093200265749e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 global_scalar: 42.6997744353244 global_vector: ! |- - 2 0.0 161.92409617466126 + 2 0 161.92409617466126 run_pos: ! |2 1 -2.7051715090682593e-01 2.4891718422041942e+00 -1.6687343912524535e-01 2 3.1037661579862175e-01 2.9347166386691113e+00 -8.5496435221221156e-01 diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml index e8be8b41a2..1bf3d793fb 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 5e-14 prerequisites: ! | atom full @@ -17,7 +17,7 @@ run_stress: ! |2- 0.0000000000000000e+00 -2.6193298572154652e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 global_scalar: -21.0862098649006 global_vector: ! |- - 2 0.0 -57.92496787419014 + 2 0 -57.92496787419014 run_pos: ! |2 1 -2.7044985531646820e-01 2.4925110873587433e+00 -1.6698786670029320e-01 2 3.0995988119031520e-01 2.9684930337266713e+00 -8.5459207531887627e-01 diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml index e65b582c09..9db35c4e80 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-14 prerequisites: ! | atom full @@ -17,7 +17,7 @@ run_stress: ! |2- 0.0000000000000000e+00 -3.4585143439781433e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 global_scalar: -2.5475438051924 global_vector: ! |- - 2 0.0 -7.685735804480931 + 2 0 -7.685735804480931 run_pos: ! |2 1 -2.7045416679061030e-01 2.4913627730949424e+00 -1.6696242213969814e-01 2 3.1002806235873631e-01 2.9622866518897246e+00 -8.5465272505609957e-01 diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml index d1c27927a2..451ce34c0b 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:59 2021 epsilon: 2e-14 prerequisites: ! | atom full @@ -17,7 +17,7 @@ run_stress: ! |2- 0.0000000000000000e+00 -5.0602303343219951e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 global_scalar: -4.10898799728224 global_vector: ! |- - 2 0.0 -11.164431050504302 + 2 0 -11.164431050504302 run_pos: ! |2 1 -2.7045470054680359e-01 2.4914748797509958e+00 -1.6696421170224640e-01 2 3.1002519717316468e-01 2.9626113274873114e+00 -8.5465020014164161e-01 diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml index 2b935dbf14..60261f9bfc 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:10:00 2021 epsilon: 4e-14 prerequisites: ! | atom full @@ -17,7 +17,7 @@ run_stress: ! |2- 0.0000000000000000e+00 -1.6447328969000660e+03 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 global_scalar: -715.415406257395 global_vector: ! |- - 2 0.0 -362.76807567062644 + 2 0 -362.76807567062644 run_pos: ! |2 1 -2.7045893790409276e-01 2.5008322800634093e+00 -1.6714018607090517e-01 2 3.0963184116147618e-01 3.0014595399936281e+00 -8.5430140686816214e-01 diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml index a02d8276ad..2ee0feaa6b 100644 --- a/unittest/force-styles/tests/improper-class2.yaml +++ b/unittest/force-styles/tests/improper-class2.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:14 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-cossq.yaml b/unittest/force-styles/tests/improper-cossq.yaml index a4043011a3..facb268a94 100644 --- a/unittest/force-styles/tests/improper-cossq.yaml +++ b/unittest/force-styles/tests/improper-cossq.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:38:24 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-distance.yaml b/unittest/force-styles/tests/improper-distance.yaml index 2de3d21c73..7401dc3f42 100644 --- a/unittest/force-styles/tests/improper-distance.yaml +++ b/unittest/force-styles/tests/improper-distance.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:14 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-distharm.yaml b/unittest/force-styles/tests/improper-distharm.yaml index e07d02aace..6d2bedcb9e 100644 --- a/unittest/force-styles/tests/improper-distharm.yaml +++ b/unittest/force-styles/tests/improper-distharm.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:14 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-fourier.yaml b/unittest/force-styles/tests/improper-fourier.yaml index 0a1b801656..4c3fa1ff7e 100644 --- a/unittest/force-styles/tests/improper-fourier.yaml +++ b/unittest/force-styles/tests/improper-fourier.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:15 202 +date_generated: Fri Feb 26 23:09:36 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-inversion_harmonic.yaml b/unittest/force-styles/tests/improper-inversion_harmonic.yaml index 3cabd4c74a..e1fc0499a8 100644 --- a/unittest/force-styles/tests/improper-inversion_harmonic.yaml +++ b/unittest/force-styles/tests/improper-inversion_harmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:15 202 +date_generated: Fri Feb 26 23:09:37 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-ring.yaml b/unittest/force-styles/tests/improper-ring.yaml index fb2750e36c..355a2ff170 100644 --- a/unittest/force-styles/tests/improper-ring.yaml +++ b/unittest/force-styles/tests/improper-ring.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:15 202 +date_generated: Fri Feb 26 23:09:37 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-sqdistharm.yaml b/unittest/force-styles/tests/improper-sqdistharm.yaml index ed40f1340f..e16dbde61d 100644 --- a/unittest/force-styles/tests/improper-sqdistharm.yaml +++ b/unittest/force-styles/tests/improper-sqdistharm.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:15 202 +date_generated: Fri Feb 26 23:09:37 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-umbrella.yaml b/unittest/force-styles/tests/improper-umbrella.yaml index 85fa142b49..f049680409 100644 --- a/unittest/force-styles/tests/improper-umbrella.yaml +++ b/unittest/force-styles/tests/improper-umbrella.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:35:15 202 +date_generated: Fri Feb 26 23:09:37 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/improper-zero.yaml b/unittest/force-styles/tests/improper-zero.yaml index 9497e184e2..e082e11908 100644 --- a/unittest/force-styles/tests/improper-zero.yaml +++ b/unittest/force-styles/tests/improper-zero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 10 Feb 2021 -date_generated: Wed Feb 24 19:37:56 202 +date_generated: Fri Feb 26 23:09:37 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-ewald.yaml b/unittest/force-styles/tests/kspace-ewald.yaml index b0c9e46000..f03b236aac 100644 --- a/unittest/force-styles/tests/kspace-ewald.yaml +++ b/unittest/force-styles/tests/kspace-ewald.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-ewald_disp.yaml b/unittest/force-styles/tests/kspace-ewald_disp.yaml index 0bf3fb8280..e20bdc149a 100644 --- a/unittest/force-styles/tests/kspace-ewald_disp.yaml +++ b/unittest/force-styles/tests/kspace-ewald_disp.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 5e-12 prerequisites: ! | atom full @@ -61,33 +61,33 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -1.5321369646512287e-01 3.1811336640254428e-02 -7.5291966466499854e-02 - 2 4.1718499667107591e-02 -6.0993280056077008e-02 7.1251624481841025e-02 - 3 -9.5279894353951251e-03 -1.4941462712424192e-03 -2.3308420217005594e-03 - 4 5.2578632823907109e-02 7.1842522102449641e-03 8.4623035788519083e-03 - 5 5.1098021938378535e-02 9.7285355839204727e-03 1.0253349643675837e-02 - 6 1.1944881653432865e-01 7.6133381161564387e-02 8.1359427537698162e-02 - 7 -6.3591857746436040e-02 -8.6414432169993630e-02 -7.9109433076114163e-02 - 8 -3.7433525775956008e-03 -1.0990369365284677e-01 -1.1224509664376907e-01 - 9 3.4723473525535330e-03 5.8483564454419018e-02 7.3945790434835998e-02 + 1 -1.5321369646512289e-01 3.1811336640254428e-02 -7.5291966466499868e-02 + 2 4.1718499667107597e-02 -6.0993280056077008e-02 7.1251624481841025e-02 + 3 -9.5279894353951268e-03 -1.4941462712424198e-03 -2.3308420217005594e-03 + 4 5.2578632823907102e-02 7.1842522102449641e-03 8.4623035788519083e-03 + 5 5.1098021938378528e-02 9.7285355839204779e-03 1.0253349643675840e-02 + 6 1.1944881653432862e-01 7.6133381161564415e-02 8.1359427537698162e-02 + 7 -6.3591857746436053e-02 -8.6414432169993630e-02 -7.9109433076114136e-02 + 8 -3.7433525775956017e-03 -1.0990369365284679e-01 -1.1224509664376904e-01 + 9 3.4723473525535304e-03 5.8483564454419046e-02 7.3945790434835998e-02 10 -1.9931615263391753e-02 2.3230336652331492e-02 2.2930261922462034e-02 - 11 -2.7043515997570565e-02 3.3096788353233382e-02 2.7833272909244686e-02 - 12 1.4733114619496521e-01 -7.4907012571817977e-02 -9.9310508068793157e-02 - 13 -6.0568451603864093e-02 2.6904500638990563e-02 3.7502952815534972e-02 - 14 -4.7602620526011358e-02 2.4118387991499554e-02 2.8503007637066029e-02 + 11 -2.7043515997570568e-02 3.3096788353233382e-02 2.7833272909244679e-02 + 12 1.4733114619496521e-01 -7.4907012571817991e-02 -9.9310508068793130e-02 + 13 -6.0568451603864079e-02 2.6904500638990563e-02 3.7502952815534972e-02 + 14 -4.7602620526011344e-02 2.4118387991499554e-02 2.8503007637066029e-02 15 -4.5640946475327245e-02 1.1215448404197493e-02 3.2219246480274404e-02 - 16 -2.0008038374075984e-01 1.6245819219836355e-01 1.8812371878208675e-01 - 17 1.3640979614708312e-01 -1.4877360903977560e-01 -1.3970849833566271e-01 + 16 -2.0008038374075982e-01 1.6245819219836355e-01 1.8812371878208675e-01 + 17 1.3640979614708318e-01 -1.4877360903977557e-01 -1.3970849833566271e-01 18 3.1313062271288683e-01 3.0970376465951444e-01 -2.9690888050690195e-01 - 19 -1.2278633817042253e-01 -1.5053154281354220e-01 1.1083205911757414e-01 - 20 -1.7800087923017122e-01 -1.7031941581576107e-01 1.4510467117661957e-01 + 19 -1.2278633817042250e-01 -1.5053154281354220e-01 1.1083205911757414e-01 + 20 -1.7800087923017119e-01 -1.7031941581576107e-01 1.4510467117661957e-01 21 3.5089545735563610e-01 -9.5838434134800643e-02 -2.8233685525513896e-01 - 22 -1.9415564585497339e-01 7.5645499568197841e-02 9.1631181795561512e-02 - 23 -1.4017971783984279e-01 3.7892211453094168e-02 1.1299558998235543e-01 - 24 1.7884203136981469e-01 3.1247703983741304e-01 1.4068927063619113e-01 - 25 -2.7624350380010359e-02 -1.2477864845951722e-01 -2.6147141449362275e-02 - 26 -1.3999328961714030e-01 -1.7823800630539485e-01 -8.7261723908124589e-02 - 27 -3.3286289860045476e-01 1.7647878511351975e-01 -1.8733303262234685e-01 - 28 2.1399771535404677e-01 -1.1748172155357729e-01 1.2097428314785649e-01 - 29 1.5762446207378214e-01 -5.6888082076411807e-02 8.3371966274683518e-02 + 22 -1.9415564585497344e-01 7.5645499568197813e-02 9.1631181795561525e-02 + 23 -1.4017971783984279e-01 3.7892211453094155e-02 1.1299558998235543e-01 + 24 1.7884203136981472e-01 3.1247703983741310e-01 1.4068927063619110e-01 + 25 -2.7624350380010373e-02 -1.2477864845951719e-01 -2.6147141449362272e-02 + 26 -1.3999328961714033e-01 -1.7823800630539485e-01 -8.7261723908124589e-02 + 27 -3.3286289860045476e-01 1.7647878511351969e-01 -1.8733303262234691e-01 + 28 2.1399771535404671e-01 -1.1748172155357726e-01 1.2097428314785651e-01 + 29 1.5762446207378211e-01 -5.6888082076411807e-02 8.3371966274683545e-02 ... diff --git a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml index d18f965aba..f6c3060d3d 100644 --- a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml +++ b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-ewald_slab.yaml b/unittest/force-styles/tests/kspace-ewald_slab.yaml index 6b133a663c..0df035667a 100644 --- a/unittest/force-styles/tests/kspace-ewald_slab.yaml +++ b/unittest/force-styles/tests/kspace-ewald_slab.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-ewald_tri.yaml b/unittest/force-styles/tests/kspace-ewald_tri.yaml index 4141dd0cd1..dddfe7018a 100644 --- a/unittest/force-styles/tests/kspace-ewald_tri.yaml +++ b/unittest/force-styles/tests/kspace-ewald_tri.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:25 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml index ce503e0d01..f3cbb4604d 100644 --- a/unittest/force-styles/tests/kspace-msm.yaml +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:35 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:26 2021 epsilon: 5e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml index 835b6dfe25..25892a4528 100644 --- a/unittest/force-styles/tests/kspace-msm_cg.yaml +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:26 2021 epsilon: 5e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-msm_nopbc.yaml b/unittest/force-styles/tests/kspace-msm_nopbc.yaml index 4d3080bcc9..ce5e3cd0e3 100644 --- a/unittest/force-styles/tests/kspace-msm_nopbc.yaml +++ b/unittest/force-styles/tests/kspace-msm_nopbc.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Wed Sep 16 23:34:54 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:27 2021 epsilon: 5e-11 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm.yaml b/unittest/force-styles/tests/kspace-pppm.yaml index 302f51280b..5282084567 100644 --- a/unittest/force-styles/tests/kspace-pppm.yaml +++ b/unittest/force-styles/tests/kspace-pppm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_ad.yaml b/unittest/force-styles/tests/kspace-pppm_ad.yaml index bdeacc50a9..5eb711c089 100644 --- a/unittest/force-styles/tests/kspace-pppm_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_ad.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_cg.yaml b/unittest/force-styles/tests/kspace-pppm_cg.yaml index fd892d044e..e6bb6c78f3 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml index a8c1b364e7..a8d9efc1fa 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml index 9477bcba77..270ee0418c 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:36 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_disp.yaml b/unittest/force-styles/tests/kspace-pppm_disp.yaml index 55243a9a68..e7693c8980 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:37 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:30 2021 epsilon: 2.5e-13 +skip_tests: intel prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml index 02f36588bc..11285b1a23 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:37 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:31 2021 epsilon: 2.5e-13 +skip_tests: intel prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml index 6c441a3df8..81380966d8 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:31 2021 epsilon: 2.5e-13 +skip_tests: intel prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml index bd7fe74594..3450805f27 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:31 2021 epsilon: 2.5e-13 +skip_tests: intel prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml index d713c813e9..047a623995 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:32 2021 epsilon: 2.5e-13 +skip_tests: intel prerequisites: ! | atom full pair lj/long/tip4p/long diff --git a/unittest/force-styles/tests/kspace-pppm_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml index 57bb160873..32bd592a3c 100644 --- a/unittest/force-styles/tests/kspace-pppm_nozforce.yaml +++ b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:32 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_slab.yaml b/unittest/force-styles/tests/kspace-pppm_slab.yaml index 8aa1adbfd7..aa1566aab5 100644 --- a/unittest/force-styles/tests/kspace-pppm_slab.yaml +++ b/unittest/force-styles/tests/kspace-pppm_slab.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:32 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_stagger.yaml b/unittest/force-styles/tests/kspace-pppm_stagger.yaml index 0e4c9631e2..ea24b6cfd3 100644 --- a/unittest/force-styles/tests/kspace-pppm_stagger.yaml +++ b/unittest/force-styles/tests/kspace-pppm_stagger.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:38 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -22,67 +22,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 -5.2227715900845750e-01 8.1950519891037896e-02 2.1568864750376832e-01 + 1 -5.2227715900845739e-01 8.1950519891037882e-02 2.1568864750376829e-01 2 2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01 - 3 -3.4431410110235108e-02 -9.3026609475793179e-03 1.9970153652663108e-02 - 4 1.6294612553322482e-01 2.8820208915782589e-02 -7.8041537992552090e-02 - 5 1.6018614143950777e-01 7.5432356753115826e-02 -3.7722588054429150e-02 + 3 -3.4431410110235101e-02 -9.3026609475793179e-03 1.9970153652663108e-02 + 4 1.6294612553322479e-01 2.8820208915782589e-02 -7.8041537992552104e-02 + 5 1.6018614143950774e-01 7.5432356753115812e-02 -3.7722588054429143e-02 6 5.6492988309033354e-01 4.1696814706534630e-01 -6.7673476362799612e-01 - 7 -3.4216205471660566e-01 -4.0009165524095192e-01 3.9325085501474977e-01 - 8 -1.4121658810415072e-01 -6.1694926607232958e-01 3.3967088097622000e-01 + 7 -3.4216205471660560e-01 -4.0009165524095192e-01 3.9325085501474977e-01 + 8 -1.4121658810415072e-01 -6.1694926607232969e-01 3.3967088097622000e-01 9 1.8213420211015810e-01 3.2023550501078568e-01 5.0865716213608053e-02 10 -5.1659753410710330e-02 1.1063713004312387e-01 -1.4434062323990951e-02 - 11 -8.4675426404111437e-02 1.5093767469541053e-01 -3.9273222694910556e-02 - 12 4.5743278086428246e-01 -4.2657803621344026e-01 3.4765791147615285e-02 - 13 -1.5598326968651899e-01 1.1609333380277490e-01 2.6827585674639255e-02 - 14 -1.7229830712699734e-01 1.3660265515995373e-01 1.0364293545061238e-02 - 15 -1.3779624948415931e-01 8.5611514314178239e-02 -1.4417936578185790e-02 - 16 -3.4309620718952316e-01 4.3358259515061448e-01 5.3264911488862143e-01 - 17 1.3394866253126306e-01 -4.1287506953147796e-01 -7.8819987038465467e-01 - 18 7.3032854805187175e-01 1.5459002190369358e+00 -1.3876618467094484e+00 - 19 -2.5946241349817661e-01 -7.7450328984918526e-01 7.7107291114413901e-01 - 20 -3.9364379163465191e-01 -7.0318115064463305e-01 7.3145133273582563e-01 + 11 -8.4675426404111423e-02 1.5093767469541053e-01 -3.9273222694910556e-02 + 12 4.5743278086428241e-01 -4.2657803621344026e-01 3.4765791147615244e-02 + 13 -1.5598326968651899e-01 1.1609333380277490e-01 2.6827585674639266e-02 + 14 -1.7229830712699731e-01 1.3660265515995373e-01 1.0364293545061243e-02 + 15 -1.3779624948415931e-01 8.5611514314178239e-02 -1.4417936578185776e-02 + 16 -3.4309620718952311e-01 4.3358259515061459e-01 5.3264911488862143e-01 + 17 1.3394866253126297e-01 -4.1287506953147801e-01 -7.8819987038465467e-01 + 18 7.3032854805187197e-01 1.5459002190369358e+00 -1.3876618467094484e+00 + 19 -2.5946241349817667e-01 -7.7450328984918526e-01 7.7107291114413901e-01 + 20 -3.9364379163465191e-01 -7.0318115064463316e-01 7.3145133273582541e-01 21 5.1854207039779388e-01 5.4316140431986648e-01 -1.1630561612460866e+00 - 22 -2.9474924657955082e-01 -1.2314722330232061e-01 5.8311514555951505e-01 - 23 -2.8773056143507980e-01 -2.9281856868591627e-01 5.5619506923778372e-01 - 24 6.2752036539684239e-02 1.7441478631220706e+00 -2.7849000426516041e-01 - 25 1.2955239352175907e-01 -7.0427160638100861e-01 2.2582608971039136e-01 - 26 -2.2227598237037974e-01 -9.7470415379148345e-01 7.4514829391794934e-02 - 27 -8.5917766336431800e-01 1.6506499588643100e+00 -9.3704596621935576e-01 - 28 5.7091533654326099e-01 -9.1760299361767794e-01 5.4073727763352530e-01 - 29 4.1187460365847078e-01 -8.0559715142821642e-01 4.4313023169089372e-01 + 22 -2.9474924657955082e-01 -1.2314722330232067e-01 5.8311514555951494e-01 + 23 -2.8773056143507975e-01 -2.9281856868591627e-01 5.5619506923778372e-01 + 24 6.2752036539684308e-02 1.7441478631220706e+00 -2.7849000426516035e-01 + 25 1.2955239352175901e-01 -7.0427160638100861e-01 2.2582608971039136e-01 + 26 -2.2227598237037974e-01 -9.7470415379148345e-01 7.4514829391794962e-02 + 27 -8.5917766336431800e-01 1.6506499588643098e+00 -9.3704596621935576e-01 + 28 5.7091533654326088e-01 -9.1760299361767794e-01 5.4073727763352530e-01 + 29 4.1187460365847078e-01 -8.0559715142821631e-01 4.4313023169089372e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.2110389443047966e-01 8.2174837617142615e-02 2.1808851100884483e-01 - 2 2.1575362837922490e-01 -2.7985507607146648e-01 -1.3635384720562826e-01 + 1 -5.2110389443047966e-01 8.2174837617142657e-02 2.1808851100884480e-01 + 2 2.1575362837922490e-01 -2.7985507607146654e-01 -1.3635384720562826e-01 3 -3.4412499347272141e-02 -9.2851595240179864e-03 2.0082401999342678e-02 - 4 1.6309295424664277e-01 2.8699106597915747e-02 -7.8424598315124466e-02 - 5 1.6000485976650286e-01 7.5419186199252142e-02 -3.8271532199610915e-02 - 6 5.6452922927167792e-01 4.1651437288870052e-01 -6.8002099522971760e-01 - 7 -3.4234246122559975e-01 -4.0055178531012858e-01 3.9535126657784059e-01 - 8 -1.4009341296531477e-01 -6.1677431194167931e-01 3.4313561304132167e-01 - 9 1.8118627304514590e-01 3.1987212964642597e-01 4.8663680015288674e-02 - 10 -5.1826170633221855e-02 1.1075413671703493e-01 -1.4899488513243717e-02 - 11 -8.4864826013217043e-02 1.5131714121992473e-01 -3.9677764977413960e-02 - 12 4.5802321421041658e-01 -4.2663086780254944e-01 3.6737616091024911e-02 - 13 -1.5618224691804056e-01 1.1618618922421080e-01 2.6228930224266901e-02 - 14 -1.7245201237131119e-01 1.3673119094228264e-01 9.9092533250611670e-03 - 15 -1.3784363552277656e-01 8.5481154737307205e-02 -1.5195517836673982e-02 - 16 -3.4428489670225737e-01 4.3434535352096393e-01 5.3049265061272988e-01 - 17 1.3490425019990776e-01 -4.1238003101359266e-01 -7.8594268071624529e-01 - 18 7.3489377624877839e-01 1.5518891144247411e+00 -1.3833209761015994e+00 - 19 -2.6071651353161379e-01 -7.7650154707748187e-01 7.6978890572474756e-01 + 4 1.6309295424664277e-01 2.8699106597915754e-02 -7.8424598315124466e-02 + 5 1.6000485976650286e-01 7.5419186199252128e-02 -3.8271532199610915e-02 + 6 5.6452922927167803e-01 4.1651437288870052e-01 -6.8002099522971760e-01 + 7 -3.4234246122559986e-01 -4.0055178531012858e-01 3.9535126657784053e-01 + 8 -1.4009341296531477e-01 -6.1677431194167931e-01 3.4313561304132162e-01 + 9 1.8118627304514590e-01 3.1987212964642592e-01 4.8663680015288632e-02 + 10 -5.1826170633221855e-02 1.1075413671703493e-01 -1.4899488513243714e-02 + 11 -8.4864826013217043e-02 1.5131714121992476e-01 -3.9677764977413953e-02 + 12 4.5802321421041658e-01 -4.2663086780254944e-01 3.6737616091024890e-02 + 13 -1.5618224691804056e-01 1.1618618922421080e-01 2.6228930224266905e-02 + 14 -1.7245201237131119e-01 1.3673119094228264e-01 9.9092533250611705e-03 + 15 -1.3784363552277656e-01 8.5481154737307191e-02 -1.5195517836673979e-02 + 16 -3.4428489670225748e-01 4.3434535352096382e-01 5.3049265061272988e-01 + 17 1.3490425019990779e-01 -4.1238003101359261e-01 -7.8594268071624529e-01 + 18 7.3489377624877827e-01 1.5518891144247409e+00 -1.3833209761015994e+00 + 19 -2.6071651353161379e-01 -7.7650154707748176e-01 7.6978890572474756e-01 20 -3.9638127767834741e-01 -7.0644000153250031e-01 7.2935384554137617e-01 - 21 5.1893256827191392e-01 5.3441769782139692e-01 -1.1580900287803464e+00 - 22 -2.9449738462629443e-01 -1.1887047311705630e-01 5.8095962163225279e-01 + 21 5.1893256827191392e-01 5.3441769782139703e-01 -1.1580900287803464e+00 + 22 -2.9449738462629454e-01 -1.1887047311705637e-01 5.8095962163225279e-01 23 -2.8790115407696282e-01 -2.8923985224095883e-01 5.5380720899811053e-01 - 24 6.4191177940294664e-02 1.7394984516077767e+00 -2.7670608704288824e-01 - 25 1.2835128052019390e-01 -7.0221042172703485e-01 2.2447137762053931e-01 - 26 -2.2247931035350960e-01 -9.7223221992333508e-01 7.3515699476410554e-02 - 27 -8.6026914570906921e-01 1.6503940402012782e+00 -9.3240873788746348e-01 - 28 5.7146552243716164e-01 -9.1711088161406329e-01 5.3820268912067859e-01 - 29 4.1232210756742665e-01 -8.0561147447049097e-01 4.4052298379611776e-01 + 24 6.4191177940294691e-02 1.7394984516077767e+00 -2.7670608704288829e-01 + 25 1.2835128052019393e-01 -7.0221042172703474e-01 2.2447137762053931e-01 + 26 -2.2247931035350965e-01 -9.7223221992333508e-01 7.3515699476410554e-02 + 27 -8.6026914570906943e-01 1.6503940402012782e+00 -9.3240873788746348e-01 + 28 5.7146552243716164e-01 -9.1711088161406340e-01 5.3820268912067859e-01 + 29 4.1232210756742671e-01 -8.0561147447049097e-01 4.4052298379611776e-01 ... diff --git a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml index c38767f900..cb8ba3813e 100644 --- a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | atom full @@ -24,67 +24,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 -5.2227715900845750e-01 8.1950519891037896e-02 2.1568864750376832e-01 + 1 -5.2227715900845739e-01 8.1950519891037882e-02 2.1568864750376829e-01 2 2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01 - 3 -3.4431410110235108e-02 -9.3026609475793179e-03 1.9970153652663108e-02 - 4 1.6294612553322482e-01 2.8820208915782589e-02 -7.8041537992552090e-02 - 5 1.6018614143950777e-01 7.5432356753115826e-02 -3.7722588054429150e-02 + 3 -3.4431410110235101e-02 -9.3026609475793179e-03 1.9970153652663108e-02 + 4 1.6294612553322479e-01 2.8820208915782589e-02 -7.8041537992552104e-02 + 5 1.6018614143950774e-01 7.5432356753115812e-02 -3.7722588054429143e-02 6 5.6492988309033354e-01 4.1696814706534630e-01 -6.7673476362799612e-01 - 7 -3.4216205471660566e-01 -4.0009165524095192e-01 3.9325085501474977e-01 - 8 -1.4121658810415072e-01 -6.1694926607232958e-01 3.3967088097622000e-01 + 7 -3.4216205471660560e-01 -4.0009165524095192e-01 3.9325085501474977e-01 + 8 -1.4121658810415072e-01 -6.1694926607232969e-01 3.3967088097622000e-01 9 1.8213420211015810e-01 3.2023550501078568e-01 5.0865716213608053e-02 10 -5.1659753410710330e-02 1.1063713004312387e-01 -1.4434062323990951e-02 - 11 -8.4675426404111437e-02 1.5093767469541053e-01 -3.9273222694910556e-02 - 12 4.5743278086428246e-01 -4.2657803621344026e-01 3.4765791147615285e-02 - 13 -1.5598326968651899e-01 1.1609333380277490e-01 2.6827585674639255e-02 - 14 -1.7229830712699734e-01 1.3660265515995373e-01 1.0364293545061238e-02 - 15 -1.3779624948415931e-01 8.5611514314178239e-02 -1.4417936578185790e-02 - 16 -3.4309620718952316e-01 4.3358259515061448e-01 5.3264911488862143e-01 - 17 1.3394866253126306e-01 -4.1287506953147796e-01 -7.8819987038465467e-01 - 18 7.3032854805187175e-01 1.5459002190369358e+00 -1.3876618467094484e+00 - 19 -2.5946241349817661e-01 -7.7450328984918526e-01 7.7107291114413901e-01 - 20 -3.9364379163465191e-01 -7.0318115064463305e-01 7.3145133273582563e-01 + 11 -8.4675426404111423e-02 1.5093767469541053e-01 -3.9273222694910556e-02 + 12 4.5743278086428241e-01 -4.2657803621344026e-01 3.4765791147615244e-02 + 13 -1.5598326968651899e-01 1.1609333380277490e-01 2.6827585674639266e-02 + 14 -1.7229830712699731e-01 1.3660265515995373e-01 1.0364293545061243e-02 + 15 -1.3779624948415931e-01 8.5611514314178239e-02 -1.4417936578185776e-02 + 16 -3.4309620718952311e-01 4.3358259515061459e-01 5.3264911488862143e-01 + 17 1.3394866253126297e-01 -4.1287506953147801e-01 -7.8819987038465467e-01 + 18 7.3032854805187197e-01 1.5459002190369358e+00 -1.3876618467094484e+00 + 19 -2.5946241349817667e-01 -7.7450328984918526e-01 7.7107291114413901e-01 + 20 -3.9364379163465191e-01 -7.0318115064463316e-01 7.3145133273582541e-01 21 5.1854207039779388e-01 5.4316140431986648e-01 -1.1630561612460866e+00 - 22 -2.9474924657955082e-01 -1.2314722330232061e-01 5.8311514555951505e-01 - 23 -2.8773056143507980e-01 -2.9281856868591627e-01 5.5619506923778372e-01 - 24 6.2752036539684239e-02 1.7441478631220706e+00 -2.7849000426516041e-01 - 25 1.2955239352175907e-01 -7.0427160638100861e-01 2.2582608971039136e-01 - 26 -2.2227598237037974e-01 -9.7470415379148345e-01 7.4514829391794934e-02 - 27 -8.5917766336431800e-01 1.6506499588643100e+00 -9.3704596621935576e-01 - 28 5.7091533654326099e-01 -9.1760299361767794e-01 5.4073727763352530e-01 - 29 4.1187460365847078e-01 -8.0559715142821642e-01 4.4313023169089372e-01 + 22 -2.9474924657955082e-01 -1.2314722330232067e-01 5.8311514555951494e-01 + 23 -2.8773056143507975e-01 -2.9281856868591627e-01 5.5619506923778372e-01 + 24 6.2752036539684308e-02 1.7441478631220706e+00 -2.7849000426516035e-01 + 25 1.2955239352175901e-01 -7.0427160638100861e-01 2.2582608971039136e-01 + 26 -2.2227598237037974e-01 -9.7470415379148345e-01 7.4514829391794962e-02 + 27 -8.5917766336431800e-01 1.6506499588643098e+00 -9.3704596621935576e-01 + 28 5.7091533654326088e-01 -9.1760299361767794e-01 5.4073727763352530e-01 + 29 4.1187460365847078e-01 -8.0559715142821631e-01 4.4313023169089372e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 1 -5.2110389443047966e-01 8.2174837617142615e-02 2.1808851100884483e-01 - 2 2.1575362837922490e-01 -2.7985507607146648e-01 -1.3635384720562826e-01 + 1 -5.2110389443047966e-01 8.2174837617142657e-02 2.1808851100884480e-01 + 2 2.1575362837922490e-01 -2.7985507607146654e-01 -1.3635384720562826e-01 3 -3.4412499347272141e-02 -9.2851595240179864e-03 2.0082401999342678e-02 - 4 1.6309295424664277e-01 2.8699106597915747e-02 -7.8424598315124466e-02 - 5 1.6000485976650286e-01 7.5419186199252142e-02 -3.8271532199610915e-02 - 6 5.6452922927167792e-01 4.1651437288870052e-01 -6.8002099522971760e-01 - 7 -3.4234246122559975e-01 -4.0055178531012858e-01 3.9535126657784059e-01 - 8 -1.4009341296531477e-01 -6.1677431194167931e-01 3.4313561304132167e-01 - 9 1.8118627304514590e-01 3.1987212964642597e-01 4.8663680015288674e-02 - 10 -5.1826170633221855e-02 1.1075413671703493e-01 -1.4899488513243717e-02 - 11 -8.4864826013217043e-02 1.5131714121992473e-01 -3.9677764977413960e-02 - 12 4.5802321421041658e-01 -4.2663086780254944e-01 3.6737616091024911e-02 - 13 -1.5618224691804056e-01 1.1618618922421080e-01 2.6228930224266901e-02 - 14 -1.7245201237131119e-01 1.3673119094228264e-01 9.9092533250611670e-03 - 15 -1.3784363552277656e-01 8.5481154737307205e-02 -1.5195517836673982e-02 - 16 -3.4428489670225737e-01 4.3434535352096393e-01 5.3049265061272988e-01 - 17 1.3490425019990776e-01 -4.1238003101359266e-01 -7.8594268071624529e-01 - 18 7.3489377624877839e-01 1.5518891144247411e+00 -1.3833209761015994e+00 - 19 -2.6071651353161379e-01 -7.7650154707748187e-01 7.6978890572474756e-01 + 4 1.6309295424664277e-01 2.8699106597915754e-02 -7.8424598315124466e-02 + 5 1.6000485976650286e-01 7.5419186199252128e-02 -3.8271532199610915e-02 + 6 5.6452922927167803e-01 4.1651437288870052e-01 -6.8002099522971760e-01 + 7 -3.4234246122559986e-01 -4.0055178531012858e-01 3.9535126657784053e-01 + 8 -1.4009341296531477e-01 -6.1677431194167931e-01 3.4313561304132162e-01 + 9 1.8118627304514590e-01 3.1987212964642592e-01 4.8663680015288632e-02 + 10 -5.1826170633221855e-02 1.1075413671703493e-01 -1.4899488513243714e-02 + 11 -8.4864826013217043e-02 1.5131714121992476e-01 -3.9677764977413953e-02 + 12 4.5802321421041658e-01 -4.2663086780254944e-01 3.6737616091024890e-02 + 13 -1.5618224691804056e-01 1.1618618922421080e-01 2.6228930224266905e-02 + 14 -1.7245201237131119e-01 1.3673119094228264e-01 9.9092533250611705e-03 + 15 -1.3784363552277656e-01 8.5481154737307191e-02 -1.5195517836673979e-02 + 16 -3.4428489670225748e-01 4.3434535352096382e-01 5.3049265061272988e-01 + 17 1.3490425019990779e-01 -4.1238003101359261e-01 -7.8594268071624529e-01 + 18 7.3489377624877827e-01 1.5518891144247409e+00 -1.3833209761015994e+00 + 19 -2.6071651353161379e-01 -7.7650154707748176e-01 7.6978890572474756e-01 20 -3.9638127767834741e-01 -7.0644000153250031e-01 7.2935384554137617e-01 - 21 5.1893256827191392e-01 5.3441769782139692e-01 -1.1580900287803464e+00 - 22 -2.9449738462629443e-01 -1.1887047311705630e-01 5.8095962163225279e-01 + 21 5.1893256827191392e-01 5.3441769782139703e-01 -1.1580900287803464e+00 + 22 -2.9449738462629454e-01 -1.1887047311705637e-01 5.8095962163225279e-01 23 -2.8790115407696282e-01 -2.8923985224095883e-01 5.5380720899811053e-01 - 24 6.4191177940294664e-02 1.7394984516077767e+00 -2.7670608704288824e-01 - 25 1.2835128052019390e-01 -7.0221042172703485e-01 2.2447137762053931e-01 - 26 -2.2247931035350960e-01 -9.7223221992333508e-01 7.3515699476410554e-02 - 27 -8.6026914570906921e-01 1.6503940402012782e+00 -9.3240873788746348e-01 - 28 5.7146552243716164e-01 -9.1711088161406329e-01 5.3820268912067859e-01 - 29 4.1232210756742665e-01 -8.0561147447049097e-01 4.4052298379611776e-01 + 24 6.4191177940294691e-02 1.7394984516077767e+00 -2.7670608704288829e-01 + 25 1.2835128052019393e-01 -7.0221042172703474e-01 2.2447137762053931e-01 + 26 -2.2247931035350965e-01 -9.7223221992333508e-01 7.3515699476410554e-02 + 27 -8.6026914570906943e-01 1.6503940402012782e+00 -9.3240873788746348e-01 + 28 5.7146552243716164e-01 -9.1711088161406340e-01 5.3820268912067859e-01 + 29 4.1232210756742671e-01 -8.0561147447049097e-01 4.4052298379611776e-01 ... diff --git a/unittest/force-styles/tests/kspace-pppm_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_tiled.yaml index 769826d7c6..d1b95c8ca9 100644 --- a/unittest/force-styles/tests/kspace-pppm_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tiled.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml index 8efbeef010..f5785b54d7 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:33 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml index e2a644a7b2..66404f39b5 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 3e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml index f214cd1644..846e1a8605 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml index b64d7db0f6..35a8ef56f5 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_tri.yaml b/unittest/force-styles/tests/kspace-pppm_tri.yaml index effcc73b4c..60099f24ee 100644 --- a/unittest/force-styles/tests/kspace-pppm_tri.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tri.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:39 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:34 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index 7a751b4be2..58c81fb093 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-06 prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index 02a2d2e1aa..aa9aea8ca9 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:27 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | pair airebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index 6942328f42..ae1e670cea 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:28 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 1 1 diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index 93c8a77e31..eecfd2a08e 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:28 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | pair airebo/morse pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: airebo/morse 3.0 0 0 diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 96d1c5c8f8..0ce8d31d46 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:28 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:12 2021 epsilon: 1e-12 prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 6fd21617af..1b1d1274a5 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:29 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:13 2021 epsilon: 1e-12 prerequisites: ! | pair bop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | change_box all x final 0 14 y final 0 14 z final 0 14 diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index 7a088923d2..d41aa476db 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:29 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:14 2021 epsilon: 1e-12 prerequisites: ! | pair comb pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index c29283af19..2238108055 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:29 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:14 2021 epsilon: 1e-13 prerequisites: ! | pair comb3 pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody-charge pair_style: comb3 polar_off diff --git a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml index 1f12c9955a..ad2dc9018e 100644 --- a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:29 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-14 prerequisites: ! | pair edip/multi diff --git a/unittest/force-styles/tests/manybody-pair-extep.yaml b/unittest/force-styles/tests/manybody-pair-extep.yaml index 424afc87a6..ec69217b4a 100644 --- a/unittest/force-styles/tests/manybody-pair-extep.yaml +++ b/unittest/force-styles/tests/manybody-pair-extep.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:29 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-13 prerequisites: ! | pair extep pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: extep diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml index f3b58ca8b9..94a2db51a4 100644 --- a/unittest/force-styles/tests/manybody-pair-gw.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-13 prerequisites: ! | pair gw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: gw diff --git a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml index 508b5323a6..bdda7df922 100644 --- a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-13 prerequisites: ! | pair gw/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: gw/zbl diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml index bb818fd8ad..5c406b2315 100644 --- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml +++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 7.5e-12 prerequisites: ! | pair lcbop pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: lcbop diff --git a/unittest/force-styles/tests/manybody-pair-meam_c.yaml b/unittest/force-styles/tests/manybody-pair-meam_c.yaml index 0efe79417c..e2867c4dd6 100644 --- a/unittest/force-styles/tests/manybody-pair-meam_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-meam_c.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 7.5e-12 prerequisites: ! | pair meam/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: meam/c diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml index 5b6303adcf..99f36d8c65 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:16 2021 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable zblz1 index 49 variable zblz2 index 15 post_commands: ! "" @@ -31,7 +31,7 @@ init_forces: ! |2 3 6.2372158338858297e-01 2.7149161557212836e-01 -4.8035793806964550e-01 4 -2.0337936615474277e+00 2.9491894607511560e+00 9.8066478014365177e-01 5 -1.9807302026626274e+00 -4.1921845197039964e-01 -3.9514999290884223e-01 - 6 -1.0256636650332082e-01 2.3662295416638282e+00 9.0816298775387960e-01 + 6 -1.0256636650332038e-01 2.3662295416638282e+00 9.0816298775387960e-01 7 -6.0657120592984892e-01 -8.0634286798072863e-01 2.1759740426498744e+00 8 6.0627276316787593e-01 1.0677577347039506e+00 -1.2887262448970753e+00 9 -3.0674852805673963e-01 -2.0605633540913679e+00 -2.5500662803249239e+00 @@ -56,7 +56,7 @@ init_forces: ! |2 28 2.5221087546187970e-01 1.4370172575472946e+00 4.1039332214108297e+00 29 -2.7893073887365909e+00 7.8106446652879402e-01 -8.2039261846997913e-01 30 -1.8694503114341463e+00 7.0812686858707219e-01 -9.1751940639239238e-01 - 31 -7.0985766256762606e-01 8.6963471463259756e-01 -7.5188557225015407e-01 + 31 -7.0985766256762606e-01 8.6963471463259845e-01 -7.5188557225015407e-01 32 -2.4089849337056686e+00 4.0992982351371343e-01 -1.1381600041412354e-01 33 4.3597028481189950e+00 -2.6773596435480469e+00 3.1791467867699659e+00 34 5.1607419486495609e-01 1.3141798772668656e-01 8.7023229642897881e-02 diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml index b2070e73ac..3650405db1 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:30 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-13 prerequisites: ! | pair mliap pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor @@ -20,7 +20,7 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184823e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 init_forces: ! |2 1 -3.7538180163781538e+00 8.8612947043788708e+00 6.7712977816732263e+00 2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00 @@ -28,7 +28,7 @@ init_forces: ! |2 4 -4.7103509354198474e+00 9.2783458784125941e+00 4.3108702582741429e+00 5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00 6 1.8086748683348572e+00 4.6479727629048675e+00 3.0425695895915184e-01 - 7 -3.0573043543220644e+00 -4.0575899915120281e+00 1.5283788878527900e+00 + 7 -3.0573043543220644e+00 -4.0575899915120264e+00 1.5283788878527900e+00 8 2.7148403621334427e-01 1.3063473238306007e+00 -1.1268098385676173e+00 9 5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00 10 -6.2786875145099508e-01 5.6606570005199308e-02 -5.3746300485699576e+00 @@ -64,11 +64,11 @@ init_forces: ! |2 40 9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00 41 2.4000089474497699e-01 1.0045144396502914e+00 -2.3032449685213630e+00 42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00 - 43 2.7218639962411773e-01 -1.3813634477251096e+01 5.5147832931992202e-01 + 43 2.7218639962411728e-01 -1.3813634477251096e+01 5.5147832931992291e-01 44 8.0196107396135208e+00 -8.1793730426384545e+00 3.5131695854462590e+00 45 -1.8910274064701343e-01 3.9137627573846219e+00 -7.4450993876429399e+00 46 -3.5282857552811575e+00 -5.1713579630178099e+00 1.2477491203990510e+01 - 47 5.1131478665605341e+00 2.3800985688973468e+00 5.1348001359881987e+00 + 47 5.1131478665605341e+00 2.3800985688973459e+00 5.1348001359881970e+00 48 2.1755560727357057e+00 2.9996491762493216e+00 -9.9575511910097214e-01 49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00 50 3.6161933080447888e+00 5.6291551969069182e+00 -6.9709721613230968e-01 diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml index 270af90180..1eef3f085b 100644 --- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml +++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:31 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:17 2021 epsilon: 1e-12 prerequisites: ! | pair nb3b/harmonic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" variable units delete variable units index real post_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml index 18a2e85c7c..c06d51d907 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:31 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:17 2021 epsilon: 4e-12 prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 3fc38561f6..b45c0e4295 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:31 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:17 2021 epsilon: 1e-11 prerequisites: ! | pair polymorphic pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9 input_file: in.manybody diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 1a961837ad..2e07aad8d6 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -1,12 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:31 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:18 2021 epsilon: 1e-07 +skip_tests: intel prerequisites: ! | pair rebo pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.airebo pair_style: rebo diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index 8fac28201f..139d1b94d0 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:31 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:18 2021 epsilon: 5e-13 prerequisites: ! | pair snap pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.8 snap @@ -19,7 +19,7 @@ natoms: 64 init_vdwl: -473.569864629026 init_coul: 0 init_stress: ! |2- - 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 + 3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184823e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00 init_forces: ! |2 1 -3.7538180163781538e+00 8.8612947043788708e+00 6.7712977816732263e+00 2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00 @@ -27,7 +27,7 @@ init_forces: ! |2 4 -4.7103509354198474e+00 9.2783458784125941e+00 4.3108702582741429e+00 5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00 6 1.8086748683348572e+00 4.6479727629048675e+00 3.0425695895915184e-01 - 7 -3.0573043543220644e+00 -4.0575899915120281e+00 1.5283788878527900e+00 + 7 -3.0573043543220644e+00 -4.0575899915120264e+00 1.5283788878527900e+00 8 2.7148403621334427e-01 1.3063473238306007e+00 -1.1268098385676173e+00 9 5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00 10 -6.2786875145099508e-01 5.6606570005199308e-02 -5.3746300485699576e+00 @@ -63,11 +63,11 @@ init_forces: ! |2 40 9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00 41 2.4000089474497699e-01 1.0045144396502914e+00 -2.3032449685213630e+00 42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00 - 43 2.7218639962411773e-01 -1.3813634477251096e+01 5.5147832931992202e-01 + 43 2.7218639962411728e-01 -1.3813634477251096e+01 5.5147832931992291e-01 44 8.0196107396135208e+00 -8.1793730426384545e+00 3.5131695854462590e+00 45 -1.8910274064701343e-01 3.9137627573846219e+00 -7.4450993876429399e+00 46 -3.5282857552811575e+00 -5.1713579630178099e+00 1.2477491203990510e+01 - 47 5.1131478665605341e+00 2.3800985688973468e+00 5.1348001359881987e+00 + 47 5.1131478665605341e+00 2.3800985688973459e+00 5.1348001359881970e+00 48 2.1755560727357057e+00 2.9996491762493216e+00 -9.9575511910097214e-01 49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00 50 3.6161933080447888e+00 5.6291551969069182e+00 -6.9709721613230968e-01 diff --git a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index b1816e1e3a..39d2abd804 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:18 2021 epsilon: 5e-13 prerequisites: ! | pair snap pair zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: hybrid/overlay zbl 4.0 4.2 snap @@ -28,7 +28,7 @@ init_forces: ! |2 3 6.2372158338858297e-01 2.7149161557212836e-01 -4.8035793806964550e-01 4 -2.0337936615474277e+00 2.9491894607511560e+00 9.8066478014365177e-01 5 -1.9807302026626274e+00 -4.1921845197039964e-01 -3.9514999290884223e-01 - 6 -1.0256636650332082e-01 2.3662295416638282e+00 9.0816298775387960e-01 + 6 -1.0256636650332038e-01 2.3662295416638282e+00 9.0816298775387960e-01 7 -6.0657120592984892e-01 -8.0634286798072863e-01 2.1759740426498744e+00 8 6.0627276316787593e-01 1.0677577347039506e+00 -1.2887262448970753e+00 9 -3.0674852805673963e-01 -2.0605633540913679e+00 -2.5500662803249239e+00 @@ -53,7 +53,7 @@ init_forces: ! |2 28 2.5221087546187970e-01 1.4370172575472946e+00 4.1039332214108297e+00 29 -2.7893073887365909e+00 7.8106446652879402e-01 -8.2039261846997913e-01 30 -1.8694503114341463e+00 7.0812686858707219e-01 -9.1751940639239238e-01 - 31 -7.0985766256762606e-01 8.6963471463259756e-01 -7.5188557225015407e-01 + 31 -7.0985766256762606e-01 8.6963471463259845e-01 -7.5188557225015407e-01 32 -2.4089849337056686e+00 4.0992982351371343e-01 -1.1381600041412354e-01 33 4.3597028481189950e+00 -2.6773596435480469e+00 3.1791467867699659e+00 34 5.1607419486495609e-01 1.3141798772668656e-01 8.7023229642897881e-02 diff --git a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml index 883fb81b43..a1be280af9 100644 --- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:19 2021 epsilon: 2e-08 prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: sw diff --git a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml index cbd02982ef..92ac300c40 100644 --- a/unittest/force-styles/tests/manybody-pair-sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:19 2021 epsilon: 1e-10 prerequisites: ! | pair sw pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: sw diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml index 888826cf76..7626e4e5de 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -1,12 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | pair tersoff pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff @@ -17,139 +18,139 @@ natoms: 64 init_vdwl: -163.150573313048 init_coul: 0 init_stress: ! |- - -5.4897530176832697e+02 -5.4663450719170669e+02 -5.6139257517016426e+02 -1.4199304590474418e+01 -1.3994570965097115e+01 5.4389605871425246e+01 + -5.4897530176832686e+02 -5.4663450719170669e+02 -5.6139257517016438e+02 -1.4199304590474304e+01 -1.3994570965097115e+01 5.4389605871425204e+01 init_forces: ! |2 - 1 -8.1912892931149894e+00 7.5887354282236608e-01 -1.2625078865710950e+00 + 1 -8.1912892931149894e+00 7.5887354282236519e-01 -1.2625078865710941e+00 2 2.9602498712671452e+00 -1.0588320544842651e+01 1.1519772530615358e+00 - 3 1.9949098978773105e-01 3.3201790603073089e+00 -1.2360541799328186e+00 - 4 7.6414578298653435e-01 4.0213523942979013e-01 9.4797175075936373e+00 + 3 1.9949098978772928e-01 3.3201790603073089e+00 -1.2360541799328195e+00 + 4 7.6414578298653524e-01 4.0213523942979190e-01 9.4797175075936355e+00 5 4.1945116087801502e+00 4.0211675202040693e+00 6.4807220477828054e+00 - 6 6.6450126498528483e+00 -3.3655099236048991e+00 2.4183675473801021e+00 - 7 -4.5091473605325696e+00 -7.7672528121795326e+00 -5.4811778043718888e+00 - 8 -3.4780857052968415e+00 -4.5196373264239198e-01 -3.4348484485387509e-01 - 9 -1.3829126879378810e+01 3.3400779631917277e-01 8.3332691135051706e-01 - 10 -4.6448721480660096e+00 2.1918975237587448e+00 -4.2071718234681317e+00 - 11 2.7312864224296671e+00 4.0287946263367500e+00 8.9204658499239251e+00 + 6 6.6450126498528475e+00 -3.3655099236048982e+00 2.4183675473801003e+00 + 7 -4.5091473605325678e+00 -7.7672528121795308e+00 -5.4811778043718888e+00 + 8 -3.4780857052968406e+00 -4.5196373264239553e-01 -3.4348484485387243e-01 + 9 -1.3829126879378810e+01 3.3400779631917366e-01 8.3332691135051618e-01 + 10 -4.6448721480660113e+00 2.1918975237587466e+00 -4.2071718234681317e+00 + 11 2.7312864224296662e+00 4.0287946263367500e+00 8.9204658499239251e+00 12 7.8751891700625904e+00 -7.7186307214801797e+00 -5.2791439019701114e+00 - 13 -1.5858309992357273e+00 -2.3812819396093934e+00 1.2460555338797787e+00 - 14 6.2686278379542264e+00 2.5996877962621214e+00 -7.3065539727817423e+00 + 13 -1.5858309992357265e+00 -2.3812819396093947e+00 1.2460555338797792e+00 + 14 6.2686278379542255e+00 2.5996877962621214e+00 -7.3065539727817423e+00 15 -4.3326311771962445e-02 -6.0170386352470562e-01 -1.0129825989425537e+01 16 -7.2727057172127685e+00 6.4043826683606628e+00 3.5171698455744105e+00 17 9.5539951969070547e+00 2.6379654076395345e+00 5.0065343169077945e+00 - 18 -3.9214285985710289e+00 -3.3891469739812172e+00 3.2978277630465125e+00 + 18 -3.9214285985710298e+00 -3.3891469739812190e+00 3.2978277630465143e+00 19 5.2752276712922141e-01 -5.0346196994826009e+00 -7.2649963109726121e+00 20 3.3539383489473220e+00 -3.4277977518290026e-01 5.8115196917869794e-01 - 21 -3.2053627402696465e+00 -9.8463742292726408e+00 1.2907611413251274e+00 + 21 -3.2053627402696447e+00 -9.8463742292726408e+00 1.2907611413251265e+00 22 7.4683659037949859e+00 5.0663391168235794e+00 -7.7210795150894302e+00 23 7.0209510094956986e+00 -8.2134652397570367e+00 4.8499600596081835e+00 24 4.1068542205309111e+00 7.3847751157925199e+00 2.2530249788791874e+00 - 25 -3.9317998834815548e+00 -2.5156019711898603e+00 -7.5848748129221573e+00 + 25 -3.9317998834815540e+00 -2.5156019711898585e+00 -7.5848748129221573e+00 26 9.6130868394163904e-01 4.2613891391897135e-01 -6.2159492546416457e+00 27 3.1192079889978230e+00 -6.5362208060545628e+00 1.2268964071865918e+00 - 28 -6.0381257391328775e+00 -5.1923165377355414e+00 2.9595508172547853e+00 + 28 -6.0381257391328775e+00 -5.1923165377355396e+00 2.9595508172547853e+00 29 3.6213632449475486e+00 7.9953345033105618e+00 -2.4577107962677385e+00 - 30 9.3099853021452930e+00 -4.1372759628053686e+00 2.4543788703785023e+00 - 31 7.3989572826939201e+00 -4.1718610802469280e+00 -8.0314138211966313e-01 - 32 7.4385441920429161e+00 4.0458707919489969e+00 -3.4391127020935182e+00 + 30 9.3099853021452930e+00 -4.1372759628053686e+00 2.4543788703785041e+00 + 31 7.3989572826939192e+00 -4.1718610802469271e+00 -8.0314138211966402e-01 + 32 7.4385441920429178e+00 4.0458707919489978e+00 -3.4391127020935190e+00 33 -7.6856588792542304e+00 -5.2818796645272048e+00 4.5261033372808726e+00 34 1.4341383089365500e-02 1.9309480517379565e+00 -5.5943902542352966e+00 - 35 -2.0808410967907274e+00 -1.0280592113229023e+01 5.1428946976574741e-01 - 36 -8.8183779521306405e-01 9.8684615667595459e+00 -4.8109031519057527e-01 + 35 -2.0808410967907278e+00 -1.0280592113229023e+01 5.1428946976574741e-01 + 36 -8.8183779521306316e-01 9.8684615667595441e+00 -4.8109031519057349e-01 37 -2.2686352055426395e+00 2.1331123333755340e+00 5.6453425235790373e+00 - 38 -3.1134845125038391e-01 5.3227665374006232e+00 -2.1683540213154733e+00 + 38 -3.1134845125038391e-01 5.3227665374006232e+00 -2.1683540213154724e+00 39 6.2802359097693028e+00 -4.4534617586305956e+00 8.8595185494148723e+00 40 -2.3301691419577937e+00 -3.2758785270630066e+00 -5.7819201702562930e+00 41 -5.9529127476328636e-01 2.1159296355895192e+00 8.6146423556989973e+00 42 5.9189513497850648e+00 -2.5092333558200637e+00 -5.1879957283630036e+00 43 -3.9541467863883950e-01 1.7167882940314338e+00 1.2472048975129875e+00 - 44 9.0533839182766673e-01 3.1947228611599816e+00 1.2778052286326369e+01 + 44 9.0533839182766673e-01 3.1947228611599812e+00 1.2778052286326369e+01 45 -7.2126726281236007e+00 4.8416302234272584e+00 -4.7112146424964925e+00 46 -7.1816028879383049e+00 6.7619490219881930e+00 3.7606013072495070e+00 47 4.7420508215326551e-01 2.6438079361177045e+00 9.3458736364390571e+00 - 48 -9.3992570471024575e+00 -7.2012852783004933e+00 5.3036194512231303e+00 - 49 -5.5873879559778343e+00 7.7963293184336617e+00 -5.6221041743396887e+00 - 50 6.8601963794059770e+00 -2.4660866715270968e+00 -1.6122667028154534e+00 + 48 -9.3992570471024592e+00 -7.2012852783004915e+00 5.3036194512231321e+00 + 49 -5.5873879559778334e+00 7.7963293184336617e+00 -5.6221041743396896e+00 + 50 6.8601963794059770e+00 -2.4660866715270973e+00 -1.6122667028154529e+00 51 -1.0615369098452508e+01 -1.1947069593051742e+00 -2.4754931735718033e+00 - 52 -1.0276441993468604e+00 1.2386128581162801e+00 2.7418262118600261e+00 - 53 3.0404706830256303e+00 1.2330889276234737e-01 1.0538693274614536e+01 - 54 2.1362122614980152e+00 3.4829232055967774e+00 -1.0358441996855289e+01 + 52 -1.0276441993468604e+00 1.2386128581162805e+00 2.7418262118600252e+00 + 53 3.0404706830256303e+00 1.2330889276234826e-01 1.0538693274614536e+01 + 54 2.1362122614980152e+00 3.4829232055967783e+00 -1.0358441996855289e+01 55 1.1299172592074738e+01 7.6545677558556874e-02 -3.9336839343099766e-01 - 56 -8.4664025172925417e-01 4.2930578794119461e+00 2.5997052919321426e+00 - 57 -3.9059207579783326e+00 1.0936390766210906e+01 2.4937931794373531e+00 - 58 -9.2443531485287878e+00 -2.8306427796695184e+00 4.3004542463117321e+00 - 59 6.4468827293851163e+00 6.7385166803754615e+00 -8.2413070730835223e+00 - 60 -6.2782603157083186e+00 8.1725418209406957e+00 -4.4584633713007520e+00 - 61 -2.3223903213770005e+00 -1.3559332411250972e+01 2.2972608899644109e-01 - 62 3.0202286274163948e+00 -5.8173499219835723e-02 3.7893096308014718e-01 - 63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882619e+00 - 64 5.1027628612149876e+00 5.3292269345077372e+00 -8.7272297575101980e+00 + 56 -8.4664025172925506e-01 4.2930578794119478e+00 2.5997052919321426e+00 + 57 -3.9059207579783344e+00 1.0936390766210904e+01 2.4937931794373522e+00 + 58 -9.2443531485287860e+00 -2.8306427796695193e+00 4.3004542463117339e+00 + 59 6.4468827293851172e+00 6.7385166803754579e+00 -8.2413070730835241e+00 + 60 -6.2782603157083186e+00 8.1725418209406975e+00 -4.4584633713007520e+00 + 61 -2.3223903213769987e+00 -1.3559332411250972e+01 2.2972608899644109e-01 + 62 3.0202286274163956e+00 -5.8173499219836611e-02 3.7893096308014762e-01 + 63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882637e+00 + 64 5.1027628612149876e+00 5.3292269345077354e+00 -8.7272297575101980e+00 run_vdwl: -163.22666341025 run_coul: 0 run_stress: ! |- - -5.4984932084942841e+02 -5.4747825264498317e+02 -5.6218018236834973e+02 -1.3192159297195820e+01 -1.3022347931562763e+01 5.4632816484748133e+01 + -5.4984932084942841e+02 -5.4747825264498306e+02 -5.6218018236834973e+02 -1.3192159297195806e+01 -1.3022347931562834e+01 5.4632816484748162e+01 run_forces: ! |2 - 1 -8.2294707224958152e+00 6.6415559858223139e-01 -1.2477806420252646e+00 + 1 -8.2294707224958170e+00 6.6415559858223139e-01 -1.2477806420252637e+00 2 2.9539163722155473e+00 -1.0567305774620989e+01 1.1661560767930856e+00 - 3 3.3196144058788746e-01 3.1584903320856981e+00 -1.3990995807552162e+00 + 3 3.3196144058788657e-01 3.1584903320856998e+00 -1.3990995807552162e+00 4 9.5391741269238572e-01 3.7826565316552063e-01 9.5055318246309355e+00 5 4.1639673516102560e+00 3.9705390785870254e+00 6.5682616368294298e+00 - 6 6.6727168421938297e+00 -3.6374343121692387e+00 2.7114260395938978e+00 + 6 6.6727168421938305e+00 -3.6374343121692396e+00 2.7114260395938996e+00 7 -4.2186566599771531e+00 -7.5833932377224995e+00 -5.5693511180213600e+00 8 -3.4319560756454162e+00 -3.6671624646345102e-01 -4.2144329130681235e-01 - 9 -1.3812189315006259e+01 3.4080905711091208e-01 8.0596405315020814e-01 + 9 -1.3812189315006256e+01 3.4080905711091386e-01 8.0596405315020725e-01 10 -4.7413720402957606e+00 1.8126358752434710e+00 -4.0849671973917960e+00 - 11 2.8522718591694503e+00 4.0370796861985419e+00 8.7789881157941547e+00 - 12 7.8506807861755989e+00 -7.6881532723047741e+00 -5.2541140686568868e+00 + 11 2.8522718591694511e+00 4.0370796861985419e+00 8.7789881157941547e+00 + 12 7.8506807861755981e+00 -7.6881532723047723e+00 -5.2541140686568850e+00 13 -1.6686186680304886e+00 -2.2717282650628912e+00 1.3414761770932502e+00 - 14 6.2566177844507571e+00 2.6175790060871655e+00 -7.3109911007315738e+00 - 15 -3.5512488500033967e-02 -6.0325420556797837e-01 -1.0115277456055301e+01 - 16 -7.2839584328751013e+00 6.4191562141574678e+00 3.5013328184702615e+00 - 17 9.5592981582460510e+00 2.7178395190361959e+00 5.0809557506572265e+00 - 18 -3.8846765196129365e+00 -3.3430991646140935e+00 3.2802508011790628e+00 - 19 6.2772117004625883e-01 -4.8514804166047600e+00 -7.4198875094560055e+00 + 14 6.2566177844507562e+00 2.6175790060871664e+00 -7.3109911007315747e+00 + 15 -3.5512488500034856e-02 -6.0325420556797837e-01 -1.0115277456055301e+01 + 16 -7.2839584328751013e+00 6.4191562141574661e+00 3.5013328184702623e+00 + 17 9.5592981582460510e+00 2.7178395190361972e+00 5.0809557506572265e+00 + 18 -3.8846765196129374e+00 -3.3430991646140935e+00 3.2802508011790645e+00 + 19 6.2772117004626016e-01 -4.8514804166047609e+00 -7.4198875094560055e+00 20 3.3548741544632952e+00 -3.5511160096009542e-01 5.8901206194143274e-01 - 21 -3.2206639942859443e+00 -9.9286364065253387e+00 1.2785694915312740e+00 + 21 -3.2206639942859443e+00 -9.9286364065253387e+00 1.2785694915312722e+00 22 7.4555159259077692e+00 5.0895617896923415e+00 -7.7346439701625966e+00 23 7.0720409003383446e+00 -8.2326782144613713e+00 4.8999576462066763e+00 - 24 3.8539038122551608e+00 7.6168833469064579e+00 2.3557227019554334e+00 - 25 -3.9459081317767222e+00 -2.5213387528679223e+00 -7.4689143550869241e+00 - 26 1.0113873219042404e+00 1.7546259377383389e-01 -6.2594150246692672e+00 - 27 3.1808032047272534e+00 -6.5432302930946378e+00 1.2618305054207626e+00 + 24 3.8539038122551625e+00 7.6168833469064543e+00 2.3557227019554343e+00 + 25 -3.9459081317767231e+00 -2.5213387528679232e+00 -7.4689143550869241e+00 + 26 1.0113873219042380e+00 1.7546259377383627e-01 -6.2594150246692681e+00 + 27 3.1808032047272525e+00 -6.5432302930946387e+00 1.2618305054207621e+00 28 -5.9931907183582211e+00 -5.1409008301595644e+00 2.9141715145646727e+00 - 29 3.4534555052025291e+00 7.9689185757712870e+00 -2.4166494671841887e+00 + 29 3.4534555052025300e+00 7.9689185757712870e+00 -2.4166494671841887e+00 30 9.3924610414928704e+00 -4.1698024569281982e+00 2.6643218056377420e+00 - 31 7.3358370584994654e+00 -4.1973124834250282e+00 -8.3010194948160221e-01 - 32 7.3943960241283753e+00 4.1542308511930637e+00 -3.4245736585107807e+00 - 33 -7.7194343389815030e+00 -5.3308239041411811e+00 4.5490264110666576e+00 + 31 7.3358370584994672e+00 -4.1973124834250273e+00 -8.3010194948160310e-01 + 32 7.3943960241283788e+00 4.1542308511930646e+00 -3.4245736585107815e+00 + 33 -7.7194343389815030e+00 -5.3308239041411802e+00 4.5490264110666558e+00 34 1.5343802734805889e-01 1.9182082520781198e+00 -5.7227161806870903e+00 - 35 -2.2413415929122471e+00 -1.0393995120476315e+01 4.3417636109408975e-01 - 36 -1.1206820076087858e+00 9.8632654350583895e+00 -7.4143452129578413e-01 + 35 -2.2413415929122462e+00 -1.0393995120476315e+01 4.3417636109408797e-01 + 36 -1.1206820076087867e+00 9.8632654350583895e+00 -7.4143452129578680e-01 37 -2.4246244313823127e+00 2.3044207485791537e+00 5.7890564801142066e+00 - 38 -5.3738487239109523e-01 5.2786062896097778e+00 -2.3626180572048687e+00 + 38 -5.3738487239109523e-01 5.2786062896097770e+00 -2.3626180572048692e+00 39 6.3886523307253746e+00 -4.3399697303274891e+00 9.0181916658118375e+00 - 40 -2.3861586287091283e+00 -3.2836123773823833e+00 -5.5776816127277389e+00 + 40 -2.3861586287091274e+00 -3.2836123773823824e+00 -5.5776816127277389e+00 41 -9.0646450923129307e-01 1.9914992939773488e+00 8.5107451129879834e+00 42 5.9551460186563014e+00 -2.5585603984709628e+00 -5.1987974091154516e+00 43 -4.3599168281165374e-01 1.6712528630262453e+00 1.2816846979773100e+00 - 44 8.4974573425527400e-01 3.0899456980185049e+00 1.2851650659811307e+01 - 45 -7.0442538599183102e+00 5.0586696700089222e+00 -4.6674345194080518e+00 + 44 8.4974573425527311e-01 3.0899456980185040e+00 1.2851650659811305e+01 + 45 -7.0442538599183102e+00 5.0586696700089204e+00 -4.6674345194080518e+00 46 -7.1801875599022162e+00 6.7590934281063877e+00 3.7635120215433013e+00 - 47 5.1317375574659274e-01 2.6779341206371439e+00 9.2741917179814291e+00 - 48 -9.3078567387719691e+00 -7.2851345405527432e+00 5.4021614945753766e+00 + 47 5.1317375574659363e-01 2.6779341206371421e+00 9.2741917179814291e+00 + 48 -9.3078567387719691e+00 -7.2851345405527415e+00 5.4021614945753775e+00 49 -5.5978655116913218e+00 7.7697351691267835e+00 -5.6054496108177165e+00 - 50 6.8944270702912647e+00 -2.4979106397944975e+00 -1.6711196893660549e+00 + 50 6.8944270702912629e+00 -2.4979106397944966e+00 -1.6711196893660563e+00 51 -1.0589443847527470e+01 -1.1433769514195413e+00 -2.5199895713086193e+00 - 52 -1.1738240025250661e+00 1.1071497469678624e+00 2.6529976375043698e+00 - 53 3.0682006246374587e+00 2.0292790278432879e-01 1.0584336521467472e+01 - 54 2.1439346160217654e+00 3.4807655514789477e+00 -1.0404022585935799e+01 + 52 -1.1738240025250657e+00 1.1071497469678633e+00 2.6529976375043685e+00 + 53 3.0682006246374596e+00 2.0292790278432701e-01 1.0584336521467472e+01 + 54 2.1439346160217654e+00 3.4807655514789495e+00 -1.0404022585935797e+01 55 1.1341945870703348e+01 1.1812984132292509e-01 -4.3788684134324690e-01 - 56 -5.0853495208522448e-01 4.3721019098526890e+00 2.6661059733515078e+00 + 56 -5.0853495208522537e-01 4.3721019098526890e+00 2.6661059733515078e+00 57 -3.7840594071371267e+00 1.1089743031131956e+01 2.3884678929613359e+00 58 -9.4268734677328467e+00 -2.7210262550267679e+00 4.3142585606710391e+00 - 59 6.4673603867530671e+00 6.8013230672937857e+00 -8.1798771518830709e+00 + 59 6.4673603867530653e+00 6.8013230672937874e+00 -8.1798771518830709e+00 60 -6.3371704156347120e+00 8.2056355573409814e+00 -4.4997023517211074e+00 - 61 -2.3170606856174616e+00 -1.3658343433246674e+01 1.0623172135206077e-01 + 61 -2.3170606856174598e+00 -1.3658343433246678e+01 1.0623172135206166e-01 62 3.0553926824435198e+00 -1.4425840477553686e-02 3.3505019908623868e-01 - 63 -6.2122003399241823e+00 -5.0242126599414014e+00 -5.3263529941212209e+00 - 64 5.1584253754664209e+00 5.3709530308188809e+00 -8.7534806643756298e+00 + 63 -6.2122003399241823e+00 -5.0242126599414014e+00 -5.3263529941212200e+00 + 64 5.1584253754664191e+00 5.3709530308188800e+00 -8.7534806643756298e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml index 4a50c71113..92fc41d7e6 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-11 prerequisites: ! | pair tersoff/mod pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/mod @@ -17,139 +17,139 @@ natoms: 64 init_vdwl: -271.724273648021 init_coul: 0 init_stress: ! |2- - 4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00 + 4.5327307609410205e+01 4.8520624491107647e+01 4.9902937603449239e+01 -9.5506101395831298e+00 3.2604807162960675e+01 3.7958926469664611e+00 init_forces: ! |2 - 1 -1.1892795399502762e+00 3.4257359265649283e+00 1.7874368716815203e+00 - 2 -2.0954555386253175e+00 -1.7654085262330996e+00 -1.8532577270904687e+00 - 3 1.1876001464899757e+00 1.9242256463464447e-02 -9.0670530051980980e-01 - 4 -2.5214919613545850e+00 3.0505938787742286e+00 8.5556867413215443e-01 - 5 -2.2339471154402837e+00 -4.0007755923806543e-01 1.2555572333857423e-01 - 6 6.9406481651349483e-01 4.0779990387340961e+00 1.5289132846276394e+00 - 7 -8.6448706557168009e-01 -9.4197647582959165e-01 3.4802822970950045e+00 - 8 3.0016862396459665e-01 9.5380838768747189e-01 -1.3651064654046985e+00 - 9 -6.9326758274324463e-01 -2.8733710553178735e+00 -2.4740438488877459e+00 - 10 4.6147807167257193e-02 -2.2738498964512495e+00 -3.1717588361770175e+00 + 1 -1.1892795399502771e+00 3.4257359265649283e+00 1.7874368716815203e+00 + 2 -2.0954555386253193e+00 -1.7654085262330996e+00 -1.8532577270904687e+00 + 3 1.1876001464899755e+00 1.9242256463464447e-02 -9.0670530051980969e-01 + 4 -2.5214919613545845e+00 3.0505938787742286e+00 8.5556867413215532e-01 + 5 -2.2339471154402832e+00 -4.0007755923806521e-01 1.2555572333857401e-01 + 6 6.9406481651349439e-01 4.0779990387340961e+00 1.5289132846276394e+00 + 7 -8.6448706557168098e-01 -9.4197647582959121e-01 3.4802822970950027e+00 + 8 3.0016862396459620e-01 9.5380838768747189e-01 -1.3651064654046985e+00 + 9 -6.9326758274324418e-01 -2.8733710553178735e+00 -2.4740438488877459e+00 + 10 4.6147807167256832e-02 -2.2738498964512490e+00 -3.1717588361770170e+00 11 3.7082399304089573e+00 -4.4335060560642923e+00 3.5780289702018742e+00 - 12 -6.2207601922482070e+00 -4.2728239828918628e+00 -3.8672463790561697e+00 - 13 -1.0545105917528061e+00 5.9534933227328537e+00 -1.2541339268562639e+00 - 14 -1.9555282724792578e+00 4.9515688839071048e+00 7.5550610196808976e-02 + 12 -6.2207601922482070e+00 -4.2728239828918619e+00 -3.8672463790561697e+00 + 13 -1.0545105917528064e+00 5.9534933227328537e+00 -1.2541339268562641e+00 + 14 -1.9555282724792578e+00 4.9515688839071048e+00 7.5550610196808532e-02 15 -4.3678587432815448e+00 5.2039733154082759e+00 -3.8907877292288418e+00 - 16 2.0376392283211429e+00 4.1379151497049238e-02 7.3383531261943142e+00 - 17 2.5868961445484078e+00 3.3855091049241492e+00 -4.3525116836709090e+00 - 18 -2.0691760334270426e-01 1.1174781095513309e-01 3.9956653276596352e+00 - 19 -1.7181968595197383e+00 -3.2977071933364361e+00 -6.7298506096511712e-01 - 20 -6.6869704016886153e+00 6.5629477674615799e-01 8.5744900543906888e-01 - 21 1.9661997284095161e+00 5.8407645448956558e-01 -2.1403769815463689e+00 + 16 2.0376392283211429e+00 4.1379151497046351e-02 7.3383531261943142e+00 + 17 2.5868961445484082e+00 3.3855091049241492e+00 -4.3525116836709090e+00 + 18 -2.0691760334270470e-01 1.1174781095513486e-01 3.9956653276596352e+00 + 19 -1.7181968595197383e+00 -3.2977071933364370e+00 -6.7298506096511712e-01 + 20 -6.6869704016886153e+00 6.5629477674615799e-01 8.5744900543907066e-01 + 21 1.9661997284095161e+00 5.8407645448956558e-01 -2.1403769815463707e+00 22 -6.4806179729927962e+00 5.2609892436594707e+00 -5.8464202950859878e+00 23 2.1953645827992441e+00 3.8674084242261273e+00 1.6173483594542475e+00 - 24 2.5151508371365803e+00 1.4617337639339523e+00 3.4414267080105279e+00 + 24 2.5151508371365794e+00 1.4617337639339514e+00 3.4414267080105279e+00 25 1.0523978389374937e+00 -5.2326428640524392e-02 1.5897502115131033e+00 - 26 5.9916481607206099e-02 -5.7366071373394834e-01 1.3123953222317672e+00 - 27 2.9093832181966754e+00 -5.2366747707677330e-01 1.7866950461283688e+00 + 26 5.9916481607205876e-02 -5.7366071373394922e-01 1.3123953222317677e+00 + 27 2.9093832181966750e+00 -5.2366747707677330e-01 1.7866950461283684e+00 28 8.9638119308977648e-01 1.9996170391979944e+00 4.7622873174925884e+00 - 29 -3.7917232870403828e+00 1.3473159628039733e+00 -1.9274546986124070e+00 - 30 -1.6130847767696728e+00 1.3894366643496951e+00 -1.0830830302555146e+00 - 31 -1.3151578459616253e+00 1.8871395994432212e+00 -2.7011060864608871e-01 - 32 -3.2712791280387576e+00 7.1096851908456316e-01 -1.2734746552927405e+00 - 33 5.2911245069099460e+00 -3.4010540959332545e+00 3.6524180132002586e+00 - 34 7.9555324781102965e-01 -1.0583159648069751e-01 1.3094669311144647e-01 - 35 1.4066245523460819e+00 2.6509737902065122e-02 3.3189083125822232e+00 - 36 -5.9348529189884680e-01 -3.0775310512793967e+00 7.3726020443943635e-02 - 37 -2.1879917887538411e+00 1.8340593401715548e+00 -2.5952825292852095e+00 - 38 -8.4063356882763873e-01 -5.1045205546434858e-01 7.5648910376227496e-01 - 39 3.1966416370423714e+00 -1.7900106360847508e+00 -3.8176153923506142e+00 - 40 5.0170678274997247e+00 -2.4371237670262524e+00 -2.7953264349333442e+00 - 41 -2.2964879304419927e-02 -9.5684782238783939e-01 -8.4045745865603538e-01 - 42 -3.7325596565462327e+00 -1.4944324070127961e+00 -6.6156987915423582e-01 + 29 -3.7917232870403828e+00 1.3473159628039741e+00 -1.9274546986124070e+00 + 30 -1.6130847767696728e+00 1.3894366643496951e+00 -1.0830830302555141e+00 + 31 -1.3151578459616262e+00 1.8871395994432212e+00 -2.7011060864608827e-01 + 32 -3.2712791280387572e+00 7.1096851908456316e-01 -1.2734746552927405e+00 + 33 5.2911245069099460e+00 -3.4010540959332536e+00 3.6524180132002577e+00 + 34 7.9555324781102921e-01 -1.0583159648069751e-01 1.3094669311144647e-01 + 35 1.4066245523460814e+00 2.6509737902064234e-02 3.3189083125822227e+00 + 36 -5.9348529189884658e-01 -3.0775310512793981e+00 7.3726020443945411e-02 + 37 -2.1879917887538411e+00 1.8340593401715548e+00 -2.5952825292852104e+00 + 38 -8.4063356882763829e-01 -5.1045205546434813e-01 7.5648910376227496e-01 + 39 3.1966416370423723e+00 -1.7900106360847508e+00 -3.8176153923506142e+00 + 40 5.0170678274997247e+00 -2.4371237670262533e+00 -2.7953264349333460e+00 + 41 -2.2964879304419927e-02 -9.5684782238784027e-01 -8.4045745865603494e-01 + 42 -3.7325596565462327e+00 -1.4944324070127959e+00 -6.6156987915423582e-01 43 8.2163161790382777e-01 -5.6551284520222911e+00 3.5034152559291865e-01 - 44 3.7094881869229743e+00 -4.0305786490774889e+00 2.4402506192353060e+00 + 44 3.7094881869229743e+00 -4.0305786490774906e+00 2.4402506192353073e+00 45 -2.5415464668779046e+00 2.3561442767971252e+00 -3.3698756670727792e+00 46 -8.0311065526091541e-01 -1.8070192617844101e+00 5.9279212669666430e+00 - 47 3.2198087191803304e+00 2.1050004196645213e+00 1.1081985447058491e+00 + 47 3.2198087191803304e+00 2.1050004196645218e+00 1.1081985447058491e+00 48 1.1757816284297755e+00 -8.0697689137480266e-02 -2.5399512834746130e-01 49 -3.1588233852954701e+00 -5.4636934937363648e+00 -3.0409687849567568e+00 - 50 -2.7634926151772410e-01 3.1171696810177565e+00 -1.2591746592873663e+00 + 50 -2.7634926151772365e-01 3.1171696810177583e+00 -1.2591746592873654e+00 51 -2.7543054752091045e+00 2.8286849763020028e+00 4.2904949083466351e+00 - 52 5.8417676659988604e+00 -6.1620383217354462e+00 5.8373190892393598e+00 - 53 4.3349543609042716e+00 3.8955013047694798e+00 2.4358913852148913e+00 - 54 3.1961654886581594e+00 -3.9231725683375429e+00 -2.8101612958752127e+00 - 55 1.7020114280700853e+00 -3.1207712150229088e+00 -4.5927309465946955e+00 - 56 -7.2812157006377631e-01 2.7705521432161806e-01 -2.4526401278051884e+00 - 57 1.4923040822361899e-03 -1.2901024427293186e+00 -1.9986655014236149e-01 + 52 5.8417676659988595e+00 -6.1620383217354462e+00 5.8373190892393598e+00 + 53 4.3349543609042716e+00 3.8955013047694789e+00 2.4358913852148905e+00 + 54 3.1961654886581568e+00 -3.9231725683375429e+00 -2.8101612958752145e+00 + 55 1.7020114280700847e+00 -3.1207712150229097e+00 -4.5927309465946955e+00 + 56 -7.2812157006377642e-01 2.7705521432161762e-01 -2.4526401278051879e+00 + 57 1.4923040822370781e-03 -1.2901024427293186e+00 -1.9986655014236124e-01 58 2.8839232710488920e+00 -1.4968148916784054e+00 1.9674510279452671e+00 - 59 3.7290396548099460e+00 2.9236672921889606e+00 -3.5739265191731291e+00 + 59 3.7290396548099451e+00 2.9236672921889610e+00 -3.5739265191731291e+00 60 -3.3457486474429414e+00 -5.8722985930097442e+00 -3.2731439760160956e+00 - 61 -1.2066779913281913e+00 1.8517791870265143e+00 -1.1888511310265368e+00 - 62 -3.8148306661769906e+00 3.5439712709911046e+00 -2.7497767002061515e+00 - 63 2.2829467996296287e+00 -4.8025431165588612e+00 -4.2319407270880705e-01 + 61 -1.2066779913281904e+00 1.8517791870265143e+00 -1.1888511310265368e+00 + 62 -3.8148306661769911e+00 3.5439712709911046e+00 -2.7497767002061524e+00 + 63 2.2829467996296282e+00 -4.8025431165588621e+00 -4.2319407270880682e-01 64 3.5261103084670364e+00 3.7869432645771459e+00 5.8249511151439197e+00 run_vdwl: -271.714376157296 run_coul: 0 run_stress: ! |2- - 4.5291635990231477e+01 4.8485451299856685e+01 5.0006323329447035e+01 -9.4533068028372238e+00 3.2503068989512592e+01 4.1820539511498547e+00 + 4.5291635990231427e+01 4.8485451299856578e+01 5.0006323329447021e+01 -9.4533068028372274e+00 3.2503068989512613e+01 4.1820539511499151e+00 run_forces: ! |2 - 1 -1.1918947657502443e+00 3.4182958773698853e+00 1.7904564868842150e+00 - 2 -2.1101687652926926e+00 -1.7881701543699093e+00 -1.8660770235856479e+00 - 3 1.1499789392004458e+00 3.1318049610578491e-02 -8.7836200802514608e-01 - 4 -2.4949798351279822e+00 3.0641251157847087e+00 8.2683039594171026e-01 - 5 -2.2514955577372913e+00 -4.0959315506362448e-01 1.4354742156609368e-01 - 6 7.5853679534759166e-01 4.0830865102857796e+00 1.5648769292874620e+00 - 7 -8.3974616990465334e-01 -9.0802601082320589e-01 3.4467636036274385e+00 - 8 2.8195376164759800e-01 9.4427386634072752e-01 -1.3590398824468315e+00 - 9 -7.2160097669275269e-01 -2.9019044838478889e+00 -2.4980059604350497e+00 - 10 4.0946707887443035e-02 -2.2856155090316705e+00 -3.1155390552923201e+00 - 11 3.6678589716761860e+00 -4.3961534857252671e+00 3.5604440610775301e+00 - 12 -6.2101124027422259e+00 -4.2512126616859591e+00 -3.8486449827950837e+00 + 1 -1.1918947657502448e+00 3.4182958773698857e+00 1.7904564868842154e+00 + 2 -2.1101687652926926e+00 -1.7881701543699076e+00 -1.8660770235856474e+00 + 3 1.1499789392004445e+00 3.1318049610578491e-02 -8.7836200802514564e-01 + 4 -2.4949798351279826e+00 3.0641251157847078e+00 8.2683039594171026e-01 + 5 -2.2514955577372895e+00 -4.0959315506362581e-01 1.4354742156609324e-01 + 6 7.5853679534759078e-01 4.0830865102857796e+00 1.5648769292874620e+00 + 7 -8.3974616990465423e-01 -9.0802601082320589e-01 3.4467636036274385e+00 + 8 2.8195376164759889e-01 9.4427386634072663e-01 -1.3590398824468315e+00 + 9 -7.2160097669275269e-01 -2.9019044838478889e+00 -2.4980059604350489e+00 + 10 4.0946707887443923e-02 -2.2856155090316705e+00 -3.1155390552923201e+00 + 11 3.6678589716761860e+00 -4.3961534857252671e+00 3.5604440610775310e+00 + 12 -6.2101124027422259e+00 -4.2512126616859582e+00 -3.8486449827950837e+00 13 -9.8853767077466992e-01 5.9366458542951044e+00 -1.2068287185409750e+00 - 14 -1.9856773352251442e+00 4.9508535035552041e+00 5.1907087118496981e-02 + 14 -1.9856773352251442e+00 4.9508535035552033e+00 5.1907087118496953e-02 15 -4.3566350756857020e+00 5.1863898887809476e+00 -3.8756259179244021e+00 - 16 2.0353788519326237e+00 4.9821647276246273e-02 7.3076197835948209e+00 - 17 2.5821777365174290e+00 3.3851247640671103e+00 -4.3213301779394921e+00 - 18 -2.4549291837112097e-01 1.4426026229081623e-01 4.0126239996445410e+00 - 19 -1.7493866873732822e+00 -3.3215455049730376e+00 -7.0069547129065646e-01 - 20 -6.6735215110955934e+00 6.2728540195079896e-01 8.3442129036797907e-01 - 21 1.9797928202781567e+00 5.3718467924465130e-01 -2.1771145177620359e+00 - 22 -6.4696423803182013e+00 5.2723915719066845e+00 -5.8592496217440937e+00 - 23 2.2106731851878831e+00 3.8883816150166508e+00 1.6421949314180517e+00 - 24 2.5579366274973339e+00 1.4444516236897618e+00 3.4218792980966635e+00 - 25 1.0528226353682415e+00 -4.4267986387067471e-02 1.5675838196884007e+00 - 26 4.7782006510255645e-02 -5.5784177621066933e-01 1.3207903722617040e+00 + 16 2.0353788519326228e+00 4.9821647276245828e-02 7.3076197835948200e+00 + 17 2.5821777365174308e+00 3.3851247640671112e+00 -4.3213301779394904e+00 + 18 -2.4549291837112097e-01 1.4426026229081668e-01 4.0126239996445410e+00 + 19 -1.7493866873732831e+00 -3.3215455049730380e+00 -7.0069547129065690e-01 + 20 -6.6735215110955934e+00 6.2728540195080029e-01 8.3442129036797907e-01 + 21 1.9797928202781558e+00 5.3718467924465130e-01 -2.1771145177620359e+00 + 22 -6.4696423803182013e+00 5.2723915719066827e+00 -5.8592496217440937e+00 + 23 2.2106731851878840e+00 3.8883816150166508e+00 1.6421949314180517e+00 + 24 2.5579366274973339e+00 1.4444516236897618e+00 3.4218792980966626e+00 + 25 1.0528226353682402e+00 -4.4267986387067471e-02 1.5675838196884007e+00 + 26 4.7782006510255437e-02 -5.5784177621066933e-01 1.3207903722617040e+00 27 2.9299528768616572e+00 -5.5817742720001573e-01 1.7996518882221346e+00 - 28 8.7379771231714676e-01 2.0317378135677844e+00 4.7721250877577734e+00 + 28 8.7379771231714587e-01 2.0317378135677826e+00 4.7721250877577734e+00 29 -3.8000786622703515e+00 1.3577390750496805e+00 -1.9359663581396047e+00 - 30 -1.5906854355814142e+00 1.3662070635843266e+00 -1.0898445148582971e+00 - 31 -1.3025407206366624e+00 1.8964647039008451e+00 -2.7231510761590338e-01 - 32 -3.2539664356372855e+00 7.0262291781245700e-01 -1.2808584386417663e+00 + 30 -1.5906854355814142e+00 1.3662070635843266e+00 -1.0898445148582980e+00 + 31 -1.3025407206366624e+00 1.8964647039008451e+00 -2.7231510761590350e-01 + 32 -3.2539664356372846e+00 7.0262291781245967e-01 -1.2808584386417663e+00 33 5.2596408986294385e+00 -3.3953058274223098e+00 3.6491746999779249e+00 - 34 7.8735440926705569e-01 -1.0710243006169362e-01 1.3509866824790451e-01 + 34 7.8735440926705513e-01 -1.0710243006169096e-01 1.3509866824790473e-01 35 1.4141298152530650e+00 4.1771989288174272e-02 3.3205066097919014e+00 - 36 -6.3852185084977231e-01 -3.0622700956246853e+00 3.1902126855895718e-02 - 37 -2.1733919516706246e+00 1.8125832788926235e+00 -2.6019858688777111e+00 - 38 -8.3098475445602260e-01 -5.0280949345705794e-01 7.6501394520272292e-01 + 36 -6.3852185084977320e-01 -3.0622700956246871e+00 3.1902126855895718e-02 + 37 -2.1733919516706237e+00 1.8125832788926235e+00 -2.6019858688777111e+00 + 38 -8.3098475445602260e-01 -5.0280949345705794e-01 7.6501394520272248e-01 39 3.1780625780963874e+00 -1.7750842543948364e+00 -3.8107959944239802e+00 - 40 5.0673369602955054e+00 -2.4509029256628851e+00 -2.8122569560279724e+00 - 41 5.6629551882703133e-03 -9.2739987121600331e-01 -8.1709612116132346e-01 - 42 -3.7355733454518281e+00 -1.5221840226661405e+00 -6.8301016026751449e-01 - 43 8.0301654497618169e-01 -5.6336103194257454e+00 3.3280891647299216e-01 - 44 3.7216318428447646e+00 -4.0326457789100685e+00 2.4276411371636955e+00 - 45 -2.5652700459411899e+00 2.3203294847645317e+00 -3.3607002709832861e+00 - 46 -8.0753027345817174e-01 -1.7996067872009192e+00 5.9580854692345699e+00 - 47 3.2285845533416833e+00 2.0924103403786667e+00 1.1194723988537161e+00 - 48 1.1688136956540618e+00 -5.6138674270530431e-02 -2.5474998569863627e-01 + 40 5.0673369602955054e+00 -2.4509029256628851e+00 -2.8122569560279720e+00 + 41 5.6629551882703133e-03 -9.2739987121600331e-01 -8.1709612116132257e-01 + 42 -3.7355733454518276e+00 -1.5221840226661396e+00 -6.8301016026751404e-01 + 43 8.0301654497618302e-01 -5.6336103194257490e+00 3.3280891647299349e-01 + 44 3.7216318428447646e+00 -4.0326457789100685e+00 2.4276411371636937e+00 + 45 -2.5652700459411903e+00 2.3203294847645308e+00 -3.3607002709832869e+00 + 46 -8.0753027345817263e-01 -1.7996067872009200e+00 5.9580854692345708e+00 + 47 3.2285845533416824e+00 2.0924103403786631e+00 1.1194723988537136e+00 + 48 1.1688136956540616e+00 -5.6138674270530653e-02 -2.5474998569863505e-01 49 -3.2185678215790032e+00 -5.5312356590367173e+00 -3.1069904590061994e+00 - 50 -2.6356763860242438e-01 3.1036424818659194e+00 -1.2758903391299694e+00 + 50 -2.6356763860242660e-01 3.1036424818659194e+00 -1.2758903391299703e+00 51 -2.8071738968594575e+00 2.8702060905481259e+00 4.3081030715942719e+00 52 5.8453254803952301e+00 -6.1511156037641070e+00 5.8404459278581990e+00 - 53 4.3893496213428964e+00 3.9529682528455976e+00 2.5293461908066792e+00 + 53 4.3893496213428946e+00 3.9529682528455976e+00 2.5293461908066792e+00 54 3.1864812498705710e+00 -3.9263054351164062e+00 -2.7996740328705556e+00 - 55 1.6741928863012809e+00 -3.1118648603332209e+00 -4.5507928276719491e+00 - 56 -7.2755429366074531e-01 2.3638688232901517e-01 -2.4423206268377928e+00 + 55 1.6741928863012800e+00 -3.1118648603332209e+00 -4.5507928276719483e+00 + 56 -7.2755429366074487e-01 2.3638688232901472e-01 -2.4423206268377933e+00 57 -4.6903040027292120e-03 -1.3232888876597855e+00 -2.0467223907307161e-01 - 58 2.8879619252105058e+00 -1.4685560725608242e+00 1.9392897818363348e+00 - 59 3.7559063578984673e+00 2.9520899615521978e+00 -3.5747082183205041e+00 - 60 -3.4120487353432085e+00 -5.9079921317921702e+00 -3.3313655490934537e+00 - 61 -1.1947245972934271e+00 1.8614078819708411e+00 -1.1807010370078419e+00 - 62 -3.8048373658391457e+00 3.5279689971056665e+00 -2.7361781562145961e+00 - 63 2.2871253489947252e+00 -4.8341223399724607e+00 -4.5508414479585668e-01 - 64 3.5904334294349534e+00 3.8516221789447727e+00 5.8638653440476931e+00 + 58 2.8879619252105049e+00 -1.4685560725608238e+00 1.9392897818363339e+00 + 59 3.7559063578984673e+00 2.9520899615521992e+00 -3.5747082183205041e+00 + 60 -3.4120487353432085e+00 -5.9079921317921702e+00 -3.3313655490934528e+00 + 61 -1.1947245972934262e+00 1.8614078819708402e+00 -1.1807010370078419e+00 + 62 -3.8048373658391448e+00 3.5279689971056665e+00 -2.7361781562145961e+00 + 63 2.2871253489947261e+00 -4.8341223399724607e+00 -4.5508414479585757e-01 + 64 3.5904334294349534e+00 3.8516221789447722e+00 5.8638653440476931e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml index 614926c324..0243e01df7 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 1e-12 prerequisites: ! | pair tersoff/mod/c pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/mod/c @@ -17,139 +17,139 @@ natoms: 64 init_vdwl: -270.221167046491 init_coul: 0 init_stress: ! |2- - 3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01 + 3.7721371080158455e+01 4.0406255097835910e+01 4.5487367411373455e+01 -4.8266606949370061e+00 4.8727889805432582e+01 1.1408515692636255e+01 init_forces: ! |2 - 1 -1.1121702900549253e+00 3.2962355779814700e+00 1.7214327613339293e+00 - 2 -2.6231172245796350e+00 -1.1364993928076723e+00 -2.3817153144708119e+00 + 1 -1.1121702900549244e+00 3.2962355779814692e+00 1.7214327613339284e+00 + 2 -2.6231172245796350e+00 -1.1364993928076714e+00 -2.3817153144708110e+00 3 1.2454687790439651e+00 -2.0768859787664962e-02 -9.0044014975037079e-01 - 4 -2.9108777089667255e+00 3.4825750603217136e+00 1.2609281774155390e+00 - 5 -2.1612651325906471e+00 -4.9869587691769302e-01 1.7250163832481702e-01 + 4 -2.9108777089667255e+00 3.4825750603217136e+00 1.2609281774155381e+00 + 5 -2.1612651325906471e+00 -4.9869587691769279e-01 1.7250163832481635e-01 6 6.2541430916574392e-01 4.1094941300847427e+00 1.7170100483649258e+00 - 7 -7.2171003353241292e-01 -8.7428867981606628e-01 3.1938058862406162e+00 + 7 -7.2171003353241292e-01 -8.7428867981606584e-01 3.1938058862406162e+00 8 3.5140079778346966e-01 9.6087816332530318e-01 -1.2820504415972398e+00 - 9 -8.3063920816990322e-02 -3.7423608933633652e+00 -3.2160720450535623e+00 - 10 -3.1901729169774407e-02 -2.3415669618762114e+00 -3.0883299406012168e+00 + 9 -8.3063920816989878e-02 -3.7423608933633652e+00 -3.2160720450535623e+00 + 10 -3.1901729169775739e-02 -2.3415669618762123e+00 -3.0883299406012199e+00 11 4.1864404556275057e+00 -4.8481896851463224e+00 3.8312060479472567e+00 - 12 -9.6713935862591818e+00 -6.6227112990242984e+00 -4.6446377068123139e+00 - 13 1.9646495165853503e-01 7.9861477095384776e+00 -2.7367062033436418e+00 - 14 -2.7684114622587317e+00 5.5939194639363317e+00 -4.0547714650260891e-01 - 15 -7.2775531579340491e+00 8.3478926291447397e+00 -3.2404980553662845e+00 + 12 -9.6713935862591800e+00 -6.6227112990242967e+00 -4.6446377068123139e+00 + 13 1.9646495165853392e-01 7.9861477095384741e+00 -2.7367062033436427e+00 + 14 -2.7684114622587317e+00 5.5939194639363317e+00 -4.0547714650260802e-01 + 15 -7.2775531579340491e+00 8.3478926291447380e+00 -3.2404980553662854e+00 16 3.2825165212935894e+00 1.4503238718907385e-01 9.9619494807553099e+00 - 17 1.8077787360512412e+00 5.6235488307785566e+00 -6.6752189747857935e+00 + 17 1.8077787360512414e+00 5.6235488307785566e+00 -6.6752189747857917e+00 18 -2.9067694818601864e-01 7.0277766073193071e-01 4.3645591263313168e+00 19 -1.7799419254476889e+00 -3.2770446346967073e+00 -8.1006577744305008e-01 - 20 -9.9453199957259972e+00 -4.4689488447166381e-01 2.9031488756869921e+00 - 21 4.0755651659561503e+00 2.5055927550712744e+00 -3.9295891445176494e+00 - 22 -8.4726851156999654e+00 6.8585462938413606e+00 -7.2078210589983769e+00 - 23 2.5236349600547641e+00 5.0871858657739679e+00 1.6016380934443952e+00 - 24 2.7497519642890418e+00 1.7304732457306626e+00 3.6549891820852740e+00 - 25 1.0225647279133203e+00 4.0532546754561860e-02 1.5536574739628866e+00 - 26 -7.0481851150491104e-01 -1.3637381624788669e+00 2.0613502828213091e+00 - 27 2.8896757936606288e+00 -2.5598906474617455e-01 1.6995818028265111e+00 - 28 7.8372315678940652e-01 2.2486288715348084e+00 5.6768795736306181e+00 - 29 -3.7884290849364386e+00 1.1944698204128446e+00 -1.8602750345964847e+00 - 30 -1.5649995972155133e+00 1.3796901248411295e+00 -1.0422790561923814e+00 - 31 -1.4835767031477887e+00 2.1960643033804708e+00 9.3118779237245430e-02 - 32 -3.2907053780286306e+00 6.2378355508109218e-01 -1.2902338668409254e+00 - 33 6.9062659492175591e+00 -4.6716700051867610e+00 4.5297058615592185e+00 - 34 5.9955487511258954e-01 5.1028650560414057e-02 2.1001425329185341e-01 + 20 -9.9453199957259955e+00 -4.4689488447166381e-01 2.9031488756869921e+00 + 21 4.0755651659561503e+00 2.5055927550712744e+00 -3.9295891445176512e+00 + 22 -8.4726851156999636e+00 6.8585462938413606e+00 -7.2078210589983787e+00 + 23 2.5236349600547636e+00 5.0871858657739679e+00 1.6016380934443961e+00 + 24 2.7497519642890405e+00 1.7304732457306626e+00 3.6549891820852740e+00 + 25 1.0225647279133201e+00 4.0532546754561583e-02 1.5536574739628874e+00 + 26 -7.0481851150491059e-01 -1.3637381624788678e+00 2.0613502828213091e+00 + 27 2.8896757936606292e+00 -2.5598906474617433e-01 1.6995818028265111e+00 + 28 7.8372315678940696e-01 2.2486288715348071e+00 5.6768795736306155e+00 + 29 -3.7884290849364386e+00 1.1944698204128448e+00 -1.8602750345964849e+00 + 30 -1.5649995972155135e+00 1.3796901248411300e+00 -1.0422790561923814e+00 + 31 -1.4835767031477887e+00 2.1960643033804708e+00 9.3118779237246319e-02 + 32 -3.2907053780286306e+00 6.2378355508109395e-01 -1.2902338668409250e+00 + 33 6.9062659492175591e+00 -4.6716700051867592e+00 4.5297058615592203e+00 + 34 5.9955487511258931e-01 5.1028650560414057e-02 2.1001425329185341e-01 35 1.3870533247216423e+00 2.2599941992339145e-01 3.1691771352499218e+00 36 -7.2485340203448956e-01 -2.9468050589090384e+00 1.5881949315158159e-01 - 37 -2.2156632667821259e+00 1.5777720928381880e+00 -2.5373496014392680e+00 - 38 -7.4860652592984511e-01 -7.1078971807313196e-01 6.9730423004496167e-01 + 37 -2.2156632667821272e+00 1.5777720928381878e+00 -2.5373496014392685e+00 + 38 -7.4860652592984489e-01 -7.1078971807313263e-01 6.9730423004496167e-01 39 5.0768954315972890e+00 -7.0255010522737926e-01 -5.9161474934557994e+00 40 5.1068862232776402e+00 -2.6572250807869788e+00 -3.0350555471127509e+00 - 41 -1.5543959327638301e-02 -9.9903820196554505e-01 -7.7550537312763934e-01 + 41 -1.5543959327637413e-02 -9.9903820196554549e-01 -7.7550537312763912e-01 42 -5.8719118783583797e+00 -3.2250092618452633e+00 7.4849260312585963e-01 - 43 2.1153755526140956e+00 -7.5250264265041178e+00 -1.0871022565761495e+00 - 44 6.3180364208751865e+00 -6.7411789158583639e+00 1.1116278345350947e+00 - 45 -2.7247244318737365e+00 2.5615735720407926e+00 -3.7075812268108588e+00 - 46 8.4025894151274122e-02 -2.0180730336203885e+00 7.0249965065180646e+00 + 43 2.1153755526140960e+00 -7.5250264265041196e+00 -1.0871022565761499e+00 + 44 6.3180364208751865e+00 -6.7411789158583639e+00 1.1116278345350958e+00 + 45 -2.7247244318737360e+00 2.5615735720407948e+00 -3.7075812268108592e+00 + 46 8.4025894151274094e-02 -2.0180730336203867e+00 7.0249965065180646e+00 47 3.3265285405418528e+00 2.1536423096918682e+00 1.2451815742139596e+00 - 48 1.2590145861274618e+00 -5.9135053727527920e-02 -4.0063540451436003e-01 + 48 1.2590145861274626e+00 -5.9135053727527920e-02 -4.0063540451435958e-01 49 -3.4072597072209669e+00 -6.1070390605333742e+00 -3.5306063249176431e+00 - 50 -1.2324925097128006e+00 4.1915062662249349e+00 -2.5666620297721936e+00 - 51 -2.3733120960180147e+00 3.4165620256287563e+00 5.0660386533198327e+00 - 52 7.4960119597573005e+00 -7.9932429491872048e+00 7.3092067723825780e+00 - 53 4.8598008110851412e+00 4.5281870222367191e+00 2.4268297257522375e+00 - 54 3.3983704274453550e+00 -4.0220846635515732e+00 -2.4796461202922617e+00 + 50 -1.2324925097128014e+00 4.1915062662249358e+00 -2.5666620297721936e+00 + 51 -2.3733120960180139e+00 3.4165620256287572e+00 5.0660386533198327e+00 + 52 7.4960119597572987e+00 -7.9932429491872066e+00 7.3092067723825780e+00 + 53 4.8598008110851412e+00 4.5281870222367200e+00 2.4268297257522375e+00 + 54 3.3983704274453546e+00 -4.0220846635515732e+00 -2.4796461202922595e+00 55 2.0540824843371199e+00 -4.5011288518162811e+00 -5.8606842068916176e+00 - 56 -8.2057128294593273e-01 8.9531331465382280e-03 -2.4950139723745406e+00 - 57 1.9063253744204015e-01 -1.3950288071553631e+00 -1.8130645334635304e-01 - 58 2.7864038109729163e+00 -1.4751542377211930e+00 1.8723178449480449e+00 + 56 -8.2057128294593296e-01 8.9531331465382280e-03 -2.4950139723745401e+00 + 57 1.9063253744203881e-01 -1.3950288071553631e+00 -1.8130645334635370e-01 + 58 2.7864038109729163e+00 -1.4751542377211939e+00 1.8723178449480449e+00 59 3.9282544607350491e+00 2.9149707637849871e+00 -3.6540900686538595e+00 60 -5.2081470599725392e+00 -8.3618639601252767e+00 -5.4019706110934393e+00 - 61 -8.8016078852763746e-01 2.1182748970403305e+00 -1.4653540228996813e+00 - 62 -4.7911545216150282e+00 4.3378864433672462e+00 -2.6608977921209904e+00 - 63 3.8818660647417813e+00 -6.6892167616182174e+00 6.9165485826786144e-01 - 64 5.1815592623345079e+00 6.0301829566070024e+00 1.0737893845502111e+01 + 61 -8.8016078852763657e-01 2.1182748970403305e+00 -1.4653540228996809e+00 + 62 -4.7911545216150291e+00 4.3378864433672462e+00 -2.6608977921209904e+00 + 63 3.8818660647417804e+00 -6.6892167616182157e+00 6.9165485826786188e-01 + 64 5.1815592623345070e+00 6.0301829566070033e+00 1.0737893845502111e+01 run_vdwl: -270.224607668554 run_coul: 0 run_stress: ! |2- - 3.7674451362255276e+01 4.0326697108038509e+01 4.5577845337707849e+01 -4.6735158236851788e+00 4.8643168908345842e+01 1.1894000727069708e+01 + 3.7674451362255247e+01 4.0326697108038395e+01 4.5577845337707821e+01 -4.6735158236852925e+00 4.8643168908345814e+01 1.1894000727069669e+01 run_forces: ! |2 - 1 -1.1142742666418199e+00 3.2887741993210065e+00 1.7241628867442698e+00 - 2 -2.6148518477021274e+00 -1.1740849208477933e+00 -2.3703008670257626e+00 - 3 1.2089929150716658e+00 -6.7487848951954810e-03 -8.7176891527392342e-01 + 1 -1.1142742666418199e+00 3.2887741993210065e+00 1.7241628867442707e+00 + 2 -2.6148518477021256e+00 -1.1740849208477950e+00 -2.3703008670257635e+00 + 3 1.2089929150716656e+00 -6.7487848951994778e-03 -8.7176891527392297e-01 4 -2.8784378291695250e+00 3.4849640896455774e+00 1.2253751868757390e+00 - 5 -2.1768875283676650e+00 -5.0683280025488298e-01 1.8771971799360698e-01 - 6 6.8363271094370026e-01 4.1188116820530274e+00 1.7510959407143254e+00 - 7 -6.9759680551813874e-01 -8.4290063305126406e-01 3.1663839869782047e+00 + 5 -2.1768875283676659e+00 -5.0683280025488120e-01 1.8771971799360743e-01 + 6 6.8363271094370048e-01 4.1188116820530265e+00 1.7510959407143272e+00 + 7 -6.9759680551813918e-01 -8.4290063305126317e-01 3.1663839869782047e+00 8 3.3563530432502575e-01 9.4980829624164631e-01 -1.2775241043615468e+00 - 9 -1.2090643268521584e-01 -3.7768794974128017e+00 -3.2480515433857793e+00 - 10 -3.9827173027341262e-02 -2.3469800281115409e+00 -3.0340141995027476e+00 - 11 4.1282097269421190e+00 -4.7968097304112458e+00 3.8022999483560960e+00 - 12 -9.6623400503948922e+00 -6.5981540025236161e+00 -4.5946083341882282e+00 - 13 3.0038357850795766e-01 7.9786917485485045e+00 -2.6901638494120639e+00 - 14 -2.8062338737355890e+00 5.6004891316720968e+00 -4.2961390202334887e-01 - 15 -7.2648805745731693e+00 8.3251945285468132e+00 -3.2031777212047521e+00 - 16 3.2631813187452239e+00 1.6950378464586580e-01 9.8836563846805330e+00 - 17 1.7876660581841444e+00 5.6116255374247288e+00 -6.6294360080608064e+00 - 18 -3.3201159487641663e-01 7.3194654839619400e-01 4.3820340292676310e+00 - 19 -1.8206300493373171e+00 -3.3051630706796131e+00 -8.4589712208255907e-01 - 20 -9.8897929988994360e+00 -4.8658336333811736e-01 2.8531210732927477e+00 - 21 4.0736008300140742e+00 2.4398907305541004e+00 -3.9565796667215416e+00 - 22 -8.4440920402106130e+00 6.8547775863267688e+00 -7.2142224018556904e+00 - 23 2.5621567759218009e+00 5.1218946302492041e+00 1.6184144172540929e+00 - 24 2.7919657956955897e+00 1.7126950729205657e+00 3.6356286227515984e+00 - 25 1.0239401894422706e+00 4.9099294217466116e-02 1.5335034952572728e+00 - 26 -7.2866022636019356e-01 -1.3606385629801949e+00 2.0823740177212704e+00 - 27 2.9082225152359640e+00 -2.8957326570201725e-01 1.7118504504699348e+00 - 28 7.5417421527058526e-01 2.2935971057630433e+00 5.6934344720508596e+00 - 29 -3.7987533354094705e+00 1.2044876617925269e+00 -1.8672964369860861e+00 - 30 -1.5427652070949360e+00 1.3593187984081179e+00 -1.0476153051317474e+00 - 31 -1.4767939250923430e+00 2.2127425295346232e+00 9.5875204360308941e-02 - 32 -3.2722890231175139e+00 6.0495488607351211e-01 -1.3043629673763908e+00 - 33 6.8576785534296789e+00 -4.6521173898310870e+00 4.5197885948721925e+00 - 34 5.9268805017826043e-01 5.2042918801102900e-02 2.1374154196651229e-01 - 35 1.3952766836821675e+00 2.4050478171119805e-01 3.1729614847063221e+00 + 9 -1.2090643268521584e-01 -3.7768794974128017e+00 -3.2480515433857784e+00 + 10 -3.9827173027342150e-02 -2.3469800281115409e+00 -3.0340141995027476e+00 + 11 4.1282097269421181e+00 -4.7968097304112458e+00 3.8022999483560960e+00 + 12 -9.6623400503948904e+00 -6.5981540025236161e+00 -4.5946083341882282e+00 + 13 3.0038357850795760e-01 7.9786917485485045e+00 -2.6901638494120652e+00 + 14 -2.8062338737355916e+00 5.6004891316720951e+00 -4.2961390202334976e-01 + 15 -7.2648805745731675e+00 8.3251945285468132e+00 -3.2031777212047516e+00 + 16 3.2631813187452239e+00 1.6950378464586624e-01 9.8836563846805312e+00 + 17 1.7876660581841448e+00 5.6116255374247279e+00 -6.6294360080608064e+00 + 18 -3.3201159487641707e-01 7.3194654839619400e-01 4.3820340292676292e+00 + 19 -1.8206300493373175e+00 -3.3051630706796131e+00 -8.4589712208255996e-01 + 20 -9.8897929988994360e+00 -4.8658336333811736e-01 2.8531210732927481e+00 + 21 4.0736008300140742e+00 2.4398907305541013e+00 -3.9565796667215416e+00 + 22 -8.4440920402106130e+00 6.8547775863267697e+00 -7.2142224018556931e+00 + 23 2.5621567759218000e+00 5.1218946302492059e+00 1.6184144172540931e+00 + 24 2.7919657956955888e+00 1.7126950729205657e+00 3.6356286227515984e+00 + 25 1.0239401894422711e+00 4.9099294217465894e-02 1.5335034952572733e+00 + 26 -7.2866022636019401e-01 -1.3606385629801949e+00 2.0823740177212704e+00 + 27 2.9082225152359640e+00 -2.8957326570201680e-01 1.7118504504699348e+00 + 28 7.5417421527058481e-01 2.2935971057630433e+00 5.6934344720508596e+00 + 29 -3.7987533354094696e+00 1.2044876617925264e+00 -1.8672964369860872e+00 + 30 -1.5427652070949365e+00 1.3593187984081179e+00 -1.0476153051317483e+00 + 31 -1.4767939250923430e+00 2.2127425295346228e+00 9.5875204360308719e-02 + 32 -3.2722890231175139e+00 6.0495488607350856e-01 -1.3043629673763908e+00 + 33 6.8576785534296789e+00 -4.6521173898310879e+00 4.5197885948721925e+00 + 34 5.9268805017825998e-01 5.2042918801104676e-02 2.1374154196651229e-01 + 35 1.3952766836821675e+00 2.4050478171119805e-01 3.1729614847063217e+00 36 -7.6808099170433208e-01 -2.9332921244997023e+00 1.2007998407540929e-01 - 37 -2.2027921686068241e+00 1.5570955346907995e+00 -2.5442808648260775e+00 - 38 -7.3699646633911131e-01 -7.0500791082351566e-01 7.0390215916361343e-01 + 37 -2.2027921686068241e+00 1.5570955346907991e+00 -2.5442808648260775e+00 + 38 -7.3699646633911153e-01 -7.0500791082351588e-01 7.0390215916361343e-01 39 5.0221753494654973e+00 -7.0085036602650153e-01 -5.8773682809836112e+00 - 40 5.1673030874188219e+00 -2.6815680399585395e+00 -3.0626556877439941e+00 - 41 1.0676789878963255e-02 -9.7021367768748157e-01 -7.5310859725548096e-01 - 42 -5.8443700387458337e+00 -3.2279591656528281e+00 6.9962004533636746e-01 - 43 2.0876420381888621e+00 -7.4907210140762883e+00 -1.1070376746626898e+00 - 44 6.3410913871860650e+00 -6.7523901286198313e+00 1.0930045880468786e+00 - 45 -2.7411980429804692e+00 2.5203975506934992e+00 -3.6867197118973793e+00 - 46 7.7708166258764727e-02 -2.0166728039677793e+00 7.0577312583076841e+00 + 40 5.1673030874188202e+00 -2.6815680399585395e+00 -3.0626556877439932e+00 + 41 1.0676789878963699e-02 -9.7021367768748179e-01 -7.5310859725548052e-01 + 42 -5.8443700387458337e+00 -3.2279591656528281e+00 6.9962004533636724e-01 + 43 2.0876420381888625e+00 -7.4907210140762874e+00 -1.1070376746626893e+00 + 44 6.3410913871860650e+00 -6.7523901286198313e+00 1.0930045880468791e+00 + 45 -2.7411980429804701e+00 2.5203975506934992e+00 -3.6867197118973802e+00 + 46 7.7708166258764505e-02 -2.0166728039677788e+00 7.0577312583076841e+00 47 3.3346218642295486e+00 2.1393138094643183e+00 1.2524932605254870e+00 - 48 1.2617182562996003e+00 -2.7597261673746321e-02 -4.0954991698920334e-01 - 49 -3.4857756623633440e+00 -6.2071682527566612e+00 -3.6090400242649121e+00 - 50 -1.2375804366925611e+00 4.1994112212565522e+00 -2.6062770185976762e+00 - 51 -2.4338545743769773e+00 3.4676170215863142e+00 5.0923167347867135e+00 - 52 7.4922597808143800e+00 -7.9644243048257097e+00 7.3057144106772487e+00 - 53 4.9226077604518723e+00 4.6027173886959991e+00 2.5390308924823080e+00 - 54 3.3826824333268939e+00 -4.0188767893934827e+00 -2.4723493073275757e+00 + 48 1.2617182562996008e+00 -2.7597261673747153e-02 -4.0954991698920273e-01 + 49 -3.4857756623633440e+00 -6.2071682527566621e+00 -3.6090400242649121e+00 + 50 -1.2375804366925620e+00 4.1994112212565531e+00 -2.6062770185976776e+00 + 51 -2.4338545743769764e+00 3.4676170215863142e+00 5.0923167347867135e+00 + 52 7.4922597808143800e+00 -7.9644243048257080e+00 7.3057144106772460e+00 + 53 4.9226077604518723e+00 4.6027173886960000e+00 2.5390308924823097e+00 + 54 3.3826824333268939e+00 -4.0188767893934827e+00 -2.4723493073275766e+00 55 2.0072747016085981e+00 -4.4688586229115996e+00 -5.8026217554186506e+00 56 -8.2643969843789811e-01 -3.5785652759206865e-02 -2.4907554185925691e+00 - 57 1.8595428092644131e-01 -1.4292567630963531e+00 -1.8534712150892824e-01 - 58 2.7881040389940166e+00 -1.4502699158114176e+00 1.8440006063741061e+00 + 57 1.8595428092644131e-01 -1.4292567630963526e+00 -1.8534712150892824e-01 + 58 2.7881040389940175e+00 -1.4502699158114176e+00 1.8440006063741061e+00 59 3.9594919422179045e+00 2.9464604530667033e+00 -3.6566709427414494e+00 - 60 -5.3137611446251158e+00 -8.4544236376661512e+00 -5.4988782544210464e+00 - 61 -8.6171618111163240e-01 2.1350195440843511e+00 -1.4658442767416378e+00 + 60 -5.3137611446251176e+00 -8.4544236376661512e+00 -5.4988782544210464e+00 + 61 -8.6171618111163217e-01 2.1350195440843516e+00 -1.4658442767416369e+00 62 -4.7782055505377610e+00 4.3156805938089189e+00 -2.6385037834899929e+00 - 63 3.8910892690837837e+00 -6.7270549290274504e+00 6.5341336803071237e-01 + 63 3.8910892690837824e+00 -6.7270549290274504e+00 6.5341336803071326e-01 64 5.3129893707953428e+00 6.1163287510784619e+00 1.0836913217935809e+01 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml index 795272a848..a630f67ef8 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Mon Jan 11 03:57:49 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 1e-12 +skip_tests: intel prerequisites: ! | pair tersoff/mod/c pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml index 4cc8e84cba..a9390a4fd3 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Mon Jan 11 03:57:49 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-11 +skip_tests: gpu intel prerequisites: ! | pair tersoff/mod pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml index 2558fbc9f2..9808d348a7 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Mon Jan 11 03:57:49 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-13 +skip_tests: gpu intel prerequisites: ! | pair tersoff pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml index 87c5733c94..036acc25d1 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-11 prerequisites: ! | pair tersoff/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/table diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml index 00614de508..a8d668ac3b 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml @@ -1,12 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:20 2021 epsilon: 5e-11 +skip_tests: gpu prerequisites: ! | pair tersoff/zbl pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: tersoff/zbl @@ -17,139 +18,139 @@ natoms: 64 init_vdwl: -154.312424904672 init_coul: 0 init_stress: ! |- - -5.4522412416158102e+02 -5.4620277297655377e+02 -5.5815536323162701e+02 -1.7213270572024335e+01 -7.7594128912815306e+00 5.4428966311706318e+01 + -5.4522412416158102e+02 -5.4620277297655366e+02 -5.5815536323162701e+02 -1.7213270572024321e+01 -7.7594128912815021e+00 5.4428966311706304e+01 init_forces: ! |2 - 1 -7.7223891253517722e+00 1.0669552508817124e+00 -9.3076553380222071e-01 + 1 -7.7223891253517714e+00 1.0669552508817128e+00 -9.3076553380222204e-01 2 3.7509929454128033e+00 -1.1608422146949774e+01 5.9829237011901226e-01 - 3 2.6417923119560638e-01 2.2717446840373618e+00 -1.9580554374326651e+00 - 4 1.4187200625138665e+00 5.9303547363431663e-01 1.0375888219204084e+01 - 5 2.8065933831668208e+00 4.1360726535826693e+00 6.5929843993713302e+00 + 3 2.6417923119560460e-01 2.2717446840373601e+00 -1.9580554374326660e+00 + 4 1.4187200625138665e+00 5.9303547363431752e-01 1.0375888219204084e+01 + 5 2.8065933831668213e+00 4.1360726535826702e+00 6.5929843993713302e+00 6 6.5638996551157218e+00 -1.5686673063102741e+00 1.7631493864177592e+00 - 7 -3.5965225360426096e+00 -7.2511307484456236e+00 -3.6830937953307998e+00 - 8 -3.1266026325384808e+00 2.7397841938566925e-01 -1.4637526104090299e+00 - 9 -1.4162689681759806e+01 -6.0833719091296479e-02 6.5862389183669001e-01 - 10 -4.1588593526494853e+00 1.9471124735881842e+00 -4.7275429783999288e+00 - 11 2.3782322441244537e+00 2.8028996002466671e+00 8.3974909855476199e+00 - 12 7.2245884140175605e+00 -7.1545180209348835e+00 -5.6015217582408967e+00 - 13 -1.7339461509015812e+00 -6.2656293614589265e-01 1.4680700372946309e+00 - 14 5.8837298095438388e+00 4.0439697767810125e+00 -7.0902659577335854e+00 + 7 -3.5965225360426079e+00 -7.2511307484456218e+00 -3.6830937953307989e+00 + 8 -3.1266026325384817e+00 2.7397841938566836e-01 -1.4637526104090299e+00 + 9 -1.4162689681759810e+01 -6.0833719091292926e-02 6.5862389183668824e-01 + 10 -4.1588593526494870e+00 1.9471124735881842e+00 -4.7275429783999270e+00 + 11 2.3782322441244528e+00 2.8028996002466675e+00 8.3974909855476181e+00 + 12 7.2245884140175605e+00 -7.1545180209348835e+00 -5.6015217582408985e+00 + 13 -1.7339461509015806e+00 -6.2656293614589487e-01 1.4680700372946296e+00 + 14 5.8837298095438388e+00 4.0439697767810152e+00 -7.0902659577335871e+00 15 -2.6319683461903143e-01 9.5625752411607756e-02 -9.9869806512065207e+00 16 -6.9180189161072780e+00 6.0016649351285860e+00 5.2030407483493528e+00 17 8.7820893390038446e+00 2.7984560892702510e+00 4.7728900338248890e+00 - 18 -3.1913649483034638e+00 -3.4524044281061714e+00 3.7538798176451111e+00 - 19 -6.4128808124179412e-02 -6.0635767184752192e+00 -6.8997640473277917e+00 - 20 3.4388871104450129e+00 -3.8200104001389068e-02 5.1166837878832272e-01 + 18 -3.1913649483034656e+00 -3.4524044281061714e+00 3.7538798176451103e+00 + 19 -6.4128808124179856e-02 -6.0635767184752192e+00 -6.8997640473277917e+00 + 20 3.4388871104450121e+00 -3.8200104001389068e-02 5.1166837878832450e-01 21 -2.4701212056737192e+00 -9.3941282330265476e+00 5.2105099848053948e-01 - 22 5.7383565771653142e+00 4.8828947154874278e+00 -7.9926266338824732e+00 - 23 6.4376905136579818e+00 -7.0439226225786209e+00 4.6084176140211843e+00 - 24 4.8510712718085323e+00 6.8813453271828884e+00 3.7726541864639174e+00 - 25 -3.4489436588305233e+00 -3.5502395499027601e+00 -6.7416968668150439e+00 - 26 5.4873724451387218e-01 8.5331027006887650e-01 -7.0355245447133861e+00 - 27 3.3486790257685142e+00 -7.6427425596683571e+00 6.9823818008918426e-01 - 28 -5.4974820053188704e+00 -5.2192989519390922e+00 2.9981122024503728e+00 - 29 1.8990657601464958e+00 7.9462823825407645e+00 -2.2852349979707096e+00 + 22 5.7383565771653187e+00 4.8828947154874287e+00 -7.9926266338824732e+00 + 23 6.4376905136579818e+00 -7.0439226225786200e+00 4.6084176140211843e+00 + 24 4.8510712718085323e+00 6.8813453271828884e+00 3.7726541864639156e+00 + 25 -3.4489436588305225e+00 -3.5502395499027584e+00 -6.7416968668150439e+00 + 26 5.4873724451387262e-01 8.5331027006887561e-01 -7.0355245447133861e+00 + 27 3.3486790257685124e+00 -7.6427425596683571e+00 6.9823818008918426e-01 + 28 -5.4974820053188695e+00 -5.2192989519390922e+00 2.9981122024503728e+00 + 29 1.8990657601464966e+00 7.9462823825407645e+00 -2.2852349979707087e+00 30 8.5847044839182303e+00 -3.5987773729518682e+00 1.9210111641479415e+00 - 31 7.0252868086935667e+00 -3.4623097800839489e+00 -1.1862906778911682e+00 - 32 6.1729069395305345e+00 3.9913522288972123e+00 -3.3335846601483548e+00 - 33 -7.5775036922654033e+00 -5.9605069713583001e+00 4.1414777448263917e+00 - 34 -9.0946996290491056e-01 1.2572967653270477e+00 -5.2123947596604268e+00 - 35 -1.7413957750584443e+00 -9.7866905973519476e+00 9.2507002642295422e-01 - 36 -1.0604503231041353e+00 8.9118947434778093e+00 -3.2649864820235919e-01 - 37 -2.5316818073756524e+00 2.4727832341958438e+00 5.3238709757802045e+00 - 38 -4.3233426310435874e-01 4.8360652833090603e+00 -1.9586012106375454e+00 - 39 6.6090376159255850e+00 -4.8443063100623718e+00 8.3554827564728651e+00 - 40 -7.6762734626138085e-02 -2.7743904987196446e+00 -6.0821504748439743e+00 + 31 7.0252868086935685e+00 -3.4623097800839489e+00 -1.1862906778911682e+00 + 32 6.1729069395305345e+00 3.9913522288972119e+00 -3.3335846601483548e+00 + 33 -7.5775036922654042e+00 -5.9605069713583001e+00 4.1414777448263909e+00 + 34 -9.0946996290491100e-01 1.2572967653270477e+00 -5.2123947596604276e+00 + 35 -1.7413957750584439e+00 -9.7866905973519476e+00 9.2507002642295466e-01 + 36 -1.0604503231041336e+00 8.9118947434778111e+00 -3.2649864820235830e-01 + 37 -2.5316818073756524e+00 2.4727832341958447e+00 5.3238709757802045e+00 + 38 -4.3233426310435785e-01 4.8360652833090612e+00 -1.9586012106375454e+00 + 39 6.6090376159255877e+00 -4.8443063100623744e+00 8.3554827564728669e+00 + 40 -7.6762734626139861e-02 -2.7743904987196455e+00 -6.0821504748439743e+00 41 -6.1063699317217113e-01 2.7151522550600631e+00 9.2123263221338334e+00 42 6.2163089480270228e+00 -2.7694305062107678e+00 -5.7921208552013903e+00 - 43 -8.7180001448292499e-01 1.7901126742696198e+00 1.5519575254278921e+00 - 44 7.8526164522640796e-01 2.4185951124909324e+00 1.2604481861672642e+01 + 43 -8.7180001448292632e-01 1.7901126742696181e+00 1.5519575254278912e+00 + 44 7.8526164522640973e-01 2.4185951124909324e+00 1.2604481861672646e+01 45 -8.0247682250156345e+00 4.9293205753843372e+00 -6.0682015920462939e+00 46 -7.1949455773882338e+00 6.5987259516018728e+00 5.4937477906872818e+00 - 47 2.1314788601538375e+00 3.3362663032911404e+00 8.4585802162670074e+00 - 48 -8.5076653112250291e+00 -7.1852711589841762e+00 5.5735000792544982e+00 + 47 2.1314788601538401e+00 3.3362663032911439e+00 8.4585802162670092e+00 + 48 -8.5076653112250309e+00 -7.1852711589841753e+00 5.5735000792545000e+00 49 -5.2670245468846746e+00 6.9877705136631088e+00 -5.1191274136784921e+00 - 50 6.7159251463526664e+00 -1.9613746718933034e+00 -1.5344273158709154e+00 + 50 6.7159251463526681e+00 -1.9613746718933052e+00 -1.5344273158709172e+00 51 -1.1727851021662977e+01 -5.1582585170714235e-01 -3.4928360372493388e+00 - 52 -1.1984284285057771e-01 1.1918867317733057e+00 3.9396044306165670e+00 - 53 4.9486726742870886e+00 1.0898234069639925e+00 1.0082593834352190e+01 + 52 -1.1984284285057949e-01 1.1918867317733066e+00 3.9396044306165670e+00 + 53 4.9486726742870886e+00 1.0898234069639943e+00 1.0082593834352192e+01 54 1.9535564702196746e+00 2.2045675779591183e+00 -1.0184339640672373e+01 - 55 1.0985523411199667e+01 3.8088963907017875e-01 -2.0149022524288043e+00 - 56 -1.1393680684316139e+00 3.9820344303361921e+00 5.3281327318845495e-01 + 55 1.0985523411199667e+01 3.8088963907017831e-01 -2.0149022524288047e+00 + 56 -1.1393680684316156e+00 3.9820344303361921e+00 5.3281327318845584e-01 57 -4.0457598988134817e+00 9.3402867028335077e+00 3.6326633592191828e+00 - 58 -9.5259925551691484e+00 -3.0439646719749209e+00 5.4130118641158047e+00 - 59 6.1684616977984712e+00 6.7515296579212762e+00 -8.2182898830145366e+00 + 58 -9.5259925551691467e+00 -3.0439646719749209e+00 5.4130118641158047e+00 + 59 6.1684616977984694e+00 6.7515296579212736e+00 -8.2182898830145419e+00 60 -5.4343710487746817e+00 7.8480050696419266e+00 -4.6430620541349326e+00 - 61 -2.5195325804478843e+00 -1.2692534018971337e+01 -1.0104567253349769e-01 + 61 -2.5195325804478834e+00 -1.2692534018971338e+01 -1.0104567253349681e-01 62 2.6584101684745818e+00 9.8218829465888779e-02 2.4244336018167600e-01 - 63 -5.8030976211176633e+00 -5.8640980265649132e+00 -4.9661385661230621e+00 - 64 5.1854732626889648e+00 5.4062029912491161e+00 -7.4682505070688565e+00 + 63 -5.8030976211176615e+00 -5.8640980265649096e+00 -4.9661385661230604e+00 + 64 5.1854732626889648e+00 5.4062029912491152e+00 -7.4682505070688574e+00 run_vdwl: -154.378489848664 run_coul: 0 run_stress: ! |- - -5.4624007123172817e+02 -5.4721759715152484e+02 -5.5903048343882665e+02 -1.6221103215693379e+01 -6.7886936766953410e+00 5.4672709772731153e+01 + -5.4624007123172805e+02 -5.4721759715152484e+02 -5.5903048343882665e+02 -1.6221103215693166e+01 -6.7886936766953978e+00 5.4672709772731096e+01 run_forces: ! |2 1 -7.7710895302100775e+00 9.8421268919149085e-01 -9.2597011523665484e-01 2 3.7458735949792326e+00 -1.1595362271395059e+01 6.0898696083058723e-01 - 3 3.8507676102829136e-01 2.1249103315545970e+00 -2.1091659350102829e+00 + 3 3.8507676102829136e-01 2.1249103315545970e+00 -2.1091659350102803e+00 4 1.6152778155646761e+00 5.7848628778240530e-01 1.0402974682179648e+01 5 2.7649657757706478e+00 4.0900725936990288e+00 6.6835500029952026e+00 6 6.5865965591105393e+00 -1.8292495063151177e+00 2.0366573729446835e+00 - 7 -3.3307881220012630e+00 -7.0942328484718971e+00 -3.7457028752467059e+00 - 8 -3.0885795093442283e+00 3.4989222472378345e-01 -1.5424167903817163e+00 - 9 -1.4165950829089580e+01 -5.3940768744079381e-02 6.4139844116377986e-01 + 7 -3.3307881220012661e+00 -7.0942328484718979e+00 -3.7457028752467076e+00 + 8 -3.0885795093442283e+00 3.4989222472378523e-01 -1.5424167903817172e+00 + 9 -1.4165950829089580e+01 -5.3940768744078493e-02 6.4139844116377898e-01 10 -4.2375705486574775e+00 1.5885910226589701e+00 -4.6304296857792444e+00 - 11 2.5005727825222128e+00 2.7999710123559614e+00 8.2537716086095188e+00 - 12 7.2068862770841138e+00 -7.1262985150488740e+00 -5.5812834302209096e+00 - 13 -1.8167920176170453e+00 -5.1670781420170431e-01 1.5646880590075538e+00 + 11 2.5005727825222119e+00 2.7999710123559618e+00 8.2537716086095152e+00 + 12 7.2068862770841138e+00 -7.1262985150488749e+00 -5.5812834302209078e+00 + 13 -1.8167920176170453e+00 -5.1670781420170608e-01 1.5646880590075538e+00 14 5.8676882814421871e+00 4.0565941081000698e+00 -7.0973772200470240e+00 - 15 -2.5275560092817706e-01 9.3977172310912849e-02 -9.9716762207694138e+00 - 16 -6.9338836089303175e+00 6.0213296077197844e+00 5.1874273368568140e+00 + 15 -2.5275560092817706e-01 9.3977172310914625e-02 -9.9716762207694121e+00 + 16 -6.9338836089303157e+00 6.0213296077197844e+00 5.1874273368568140e+00 17 8.7953600094300750e+00 2.8793107758462098e+00 4.8499081444476015e+00 - 18 -3.1588600347669251e+00 -3.4138281277311084e+00 3.7471063006923906e+00 + 18 -3.1588600347669233e+00 -3.4138281277311076e+00 3.7471063006923879e+00 19 3.4879085903840451e-02 -5.8773630155039998e+00 -7.0587843966793908e+00 - 20 3.4330211575164440e+00 -4.1371194520657628e-02 5.1329944991954957e-01 + 20 3.4330211575164431e+00 -4.1371194520657628e-02 5.1329944991954957e-01 21 -2.4947379150588445e+00 -9.4894349135054981e+00 5.0364943521040173e-01 - 22 5.7290751903491852e+00 4.9148163326514185e+00 -8.0069424396003779e+00 + 22 5.7290751903491843e+00 4.9148163326514211e+00 -8.0069424396003779e+00 23 6.4733242427884665e+00 -7.0483885816608449e+00 4.6473355322331757e+00 24 4.6479345521550304e+00 7.0925025187318305e+00 3.8525865642161286e+00 - 25 -3.4506424790473402e+00 -3.5399464500402189e+00 -6.6082903939147188e+00 - 26 5.9997061031751253e-01 6.0541226955683836e-01 -7.0861839854969526e+00 - 27 3.4071088271546022e+00 -7.6531751215214143e+00 7.2787548943419222e-01 - 28 -5.4557756543079119e+00 -5.1680412737283516e+00 2.9604843714511313e+00 + 25 -3.4506424790473402e+00 -3.5399464500402189e+00 -6.6082903939147171e+00 + 26 5.9997061031751298e-01 6.0541226955683747e-01 -7.0861839854969526e+00 + 27 3.4071088271546031e+00 -7.6531751215214117e+00 7.2787548943419267e-01 + 28 -5.4557756543079110e+00 -5.1680412737283543e+00 2.9604843714511335e+00 29 1.7085911862656871e+00 7.9153761626366883e+00 -2.2614782999669041e+00 - 30 8.6713923717970722e+00 -3.6245305638916414e+00 2.1225785953759368e+00 - 31 6.9792669132115908e+00 -3.4772972717074135e+00 -1.2101233867541827e+00 + 30 8.6713923717970740e+00 -3.6245305638916427e+00 2.1225785953759382e+00 + 31 6.9792669132115899e+00 -3.4772972717074158e+00 -1.2101233867541819e+00 32 6.1216044738549016e+00 4.1103412878257624e+00 -3.3121730936202827e+00 - 33 -7.6085526931230545e+00 -6.0171298821199670e+00 4.1648313412889255e+00 - 34 -8.0117159692062412e-01 1.2250441373794045e+00 -5.3195806368378307e+00 - 35 -1.8928310703700715e+00 -9.8771124140652624e+00 8.5290010448185205e-01 + 33 -7.6085526931230518e+00 -6.0171298821199679e+00 4.1648313412889264e+00 + 34 -8.0117159692062279e-01 1.2250441373794037e+00 -5.3195806368378324e+00 + 35 -1.8928310703700706e+00 -9.8771124140652606e+00 8.5290010448185027e-01 36 -1.2972038107481758e+00 8.8905397437812486e+00 -5.6974286702164834e-01 - 37 -2.6749889787982033e+00 2.6387889766527675e+00 5.4489977351032781e+00 - 38 -6.4457329686822096e-01 4.7973248360269380e+00 -2.1412759241677901e+00 + 37 -2.6749889787982042e+00 2.6387889766527675e+00 5.4489977351032781e+00 + 38 -6.4457329686822051e-01 4.7973248360269389e+00 -2.1412759241677897e+00 39 6.7111987839588494e+00 -4.7388212995722245e+00 8.5076346108378686e+00 - 40 -1.1502944187229440e-01 -2.7838311317517705e+00 -5.8729430758703129e+00 - 41 -9.1359818351046829e-01 2.6073407276930491e+00 9.1031480730908996e+00 + 40 -1.1502944187229529e-01 -2.7838311317517705e+00 -5.8729430758703129e+00 + 41 -9.1359818351046918e-01 2.6073407276930491e+00 9.1031480730908978e+00 42 6.2516745978205881e+00 -2.8059454405892170e+00 -5.8045100753475420e+00 - 43 -9.0162068561726094e-01 1.7535086383109662e+00 1.5881942260025375e+00 - 44 7.4568957675813063e-01 2.3291210910341831e+00 1.2682491711342710e+01 - 45 -7.8827045512830738e+00 5.1136204143684516e+00 -6.0232742119880056e+00 - 46 -7.1909991859724354e+00 6.5930493717367806e+00 5.4969832160946623e+00 - 47 2.1930190183556797e+00 3.3770787280802130e+00 8.3827321095950467e+00 - 48 -8.4316741550207048e+00 -7.2589166508188452e+00 5.6757900084705000e+00 - 49 -5.2787919951503248e+00 6.9617894250151355e+00 -5.1118372569041028e+00 - 50 6.7549914755953635e+00 -1.9686939048679046e+00 -1.5763956001832360e+00 + 43 -9.0162068561726005e-01 1.7535086383109655e+00 1.5881942260025386e+00 + 44 7.4568957675813063e-01 2.3291210910341849e+00 1.2682491711342710e+01 + 45 -7.8827045512830756e+00 5.1136204143684516e+00 -6.0232742119880056e+00 + 46 -7.1909991859724345e+00 6.5930493717367815e+00 5.4969832160946615e+00 + 47 2.1930190183556797e+00 3.3770787280802104e+00 8.3827321095950467e+00 + 48 -8.4316741550207048e+00 -7.2589166508188434e+00 5.6757900084705000e+00 + 49 -5.2787919951503230e+00 6.9617894250151364e+00 -5.1118372569041028e+00 + 50 6.7549914755953626e+00 -1.9686939048679011e+00 -1.5763956001832342e+00 51 -1.1722835834823451e+01 -4.6090445788619194e-01 -3.5458019581496889e+00 - 52 -2.9146420150158925e-01 1.0390697544380689e+00 3.8461064397951099e+00 - 53 4.9994022968781895e+00 1.1625746423885346e+00 1.0131719546021975e+01 - 54 1.9501032708877051e+00 2.1828284989853479e+00 -1.0229107175251080e+01 - 55 1.1017951893515445e+01 4.0696912545743419e-01 -2.0395244626507556e+00 - 56 -7.9765871790228693e-01 4.0562421889191471e+00 6.1126701396247074e-01 - 57 -3.9071992996955269e+00 9.4745522825635540e+00 3.5315639655021500e+00 + 52 -2.9146420150158747e-01 1.0390697544380672e+00 3.8461064397951104e+00 + 53 4.9994022968781850e+00 1.1625746423885328e+00 1.0131719546021973e+01 + 54 1.9501032708877042e+00 2.1828284989853461e+00 -1.0229107175251080e+01 + 55 1.1017951893515447e+01 4.0696912545743330e-01 -2.0395244626507560e+00 + 56 -7.9765871790228826e-01 4.0562421889191462e+00 6.1126701396247074e-01 + 57 -3.9071992996955269e+00 9.4745522825635557e+00 3.5315639655021500e+00 58 -9.7049015797211631e+00 -2.9167333408943041e+00 5.4251373767880153e+00 - 59 6.2022134360845467e+00 6.8057985261686955e+00 -8.1728610238859503e+00 - 60 -5.4918491605506929e+00 7.8759347682481566e+00 -4.6821853616106752e+00 + 59 6.2022134360845458e+00 6.8057985261686946e+00 -8.1728610238859503e+00 + 60 -5.4918491605506929e+00 7.8759347682481584e+00 -4.6821853616106788e+00 61 -2.4999011490572789e+00 -1.2787139053923346e+01 -2.1638212824307607e-01 - 62 2.6906159661430955e+00 1.3928009268586639e-01 2.0167150507734921e-01 - 63 -5.8283969248223002e+00 -5.9257942363533367e+00 -5.0040717151583411e+00 + 62 2.6906159661430942e+00 1.3928009268586861e-01 2.0167150507734788e-01 + 63 -5.8283969248223002e+00 -5.9257942363533367e+00 -5.0040717151583429e+00 64 5.2440455790444869e+00 5.4539376835505564e+00 -7.4979555890288445e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml index 75dafe7449..69b63cf259 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Mon Jan 11 03:57:49 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 5e-11 +skip_tests: gpu intel prerequisites: ! | pair tersoff/zbl pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-vashishta.yaml b/unittest/force-styles/tests/manybody-pair-vashishta.yaml index 1b19a12387..8f5e6373eb 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 5e-13 prerequisites: ! | pair vashishta pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: vashishta diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml index 8017dc4644..466e9ff412 100644 --- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml @@ -1,12 +1,12 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:33 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:09:21 2021 epsilon: 1e-12 prerequisites: ! | pair vashishta/table pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: vashishta/table 10000 0.2 diff --git a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml index ae1200100b..5aa31dcc9e 100644 --- a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml @@ -6,7 +6,7 @@ prerequisites: ! | pair edip/multi pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! "" input_file: in.manybody pair_style: edip/multi diff --git a/unittest/force-styles/tests/mol-pair-beck.yaml b/unittest/force-styles/tests/mol-pair-beck.yaml index 160ed57874..ca74372e4c 100644 --- a/unittest/force-styles/tests/mol-pair-beck.yaml +++ b/unittest/force-styles/tests/mol-pair-beck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:10 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:38 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born.yaml b/unittest/force-styles/tests/mol-pair-born.yaml index f411505f74..11011100d1 100644 --- a/unittest/force-styles/tests/mol-pair-born.yaml +++ b/unittest/force-styles/tests/mol-pair-born.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:14:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:38 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml index a3bacb3f7c..6280c9a9f3 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:14:43 202 -epsilon: 5e-14 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:38 2021 +epsilon: 7.5e-14 prerequisites: ! | atom full pair born/coul/dsf diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml index 5389455593..fa49c094f3 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:10 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml index 7f99ac0b15..d46525ad6c 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:14:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml index 0b60d5f627..56de63afb8 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:10 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml index e805c24b28..c4c907a1e0 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:14:43 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml index 79dd45154b..d2ff07b2b8 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:10 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair born/coul/long/cs diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml index db4ad73e30..797cec95a1 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:14:44 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:39 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml index ab13302868..33323ccdd6 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck.yaml b/unittest/force-styles/tests/mol-pair-buck.yaml index 6600c63b4f..6f4cd2474b 100644 --- a/unittest/force-styles/tests/mol-pair-buck.yaml +++ b/unittest/force-styles/tests/mol-pair-buck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 6e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml index da5850b91c..5784f2e82b 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml index c6271ab58e..d17aa0f656 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 4e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml index f4ee478ef8..4667f63a75 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml index 41e91c6a9a..2a41370f62 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 -epsilon: 2e-13 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 +epsilon: 2.5e-13 prerequisites: ! | atom full pair buck/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml index 676aa0450a..8538187649 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 2e-13 +skip_tests: gpu prerequisites: ! | atom full pair buck/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml index f56810d895..0c83565144 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:40 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair buck/coul/long diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml index 800e9fe8c4..fed44214d8 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml index 0cf95ba93b..df11a0547c 100644 --- a/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 2e-09 prerequisites: ! | atom full @@ -9,6 +9,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify table 0 + pair_modify table/disp 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no @@ -32,72 +33,72 @@ pair_coeff: ! | 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 -init_vdwl: 143.844961202964 +init_vdwl: 143.844978614334 init_coul: 225.821815126925 init_stress: ! |2- - 2.6272111873723196e+02 2.4458742404218080e+02 4.2242967619246474e+02 -4.9851077637716458e+01 2.3789370276650072e+01 5.6295168409689467e+01 + 2.6272115366310851e+02 2.4458745276042501e+02 4.2242971713439869e+02 -4.9851077224341211e+01 2.3789370660435189e+01 5.6295145580816097e+01 init_forces: ! |2 - 1 -1.4505624410494478e+00 3.8004146845640946e+01 4.9065031053880901e+01 - 2 2.3385004323266994e+01 1.6548373003634683e+01 -2.9130977751412878e+01 - 3 -1.9512019437951746e+01 -5.0838222458975778e+01 -2.0151694098876884e+01 - 4 -4.2904209818932246e+00 1.1246498890619860e+00 -3.2387274210462231e+00 - 5 -1.8674709846410773e+00 -1.5566490773014534e+00 6.0082552497191397e+00 - 6 -6.9625355347470915e+01 7.3169400283632356e+01 6.3503698624949230e+01 - 7 2.2872748139782947e-02 -2.0565225036292986e+01 -1.2607142869450965e+02 - 8 1.1996695065424641e+00 -1.8715100009380692e+00 3.7423138153540876e+01 - 9 1.2011042893923937e+01 5.3887310332750928e+00 4.7397823880093092e+01 - 10 4.8241827191543997e+01 -6.2511416543000180e+01 -1.8155085286183130e+01 - 11 -2.0864825271762375e+00 -1.9912622313285950e+00 -5.4830247539805992e+00 - 12 1.1616718033393738e+01 3.5495575455578630e+00 -2.2659927233488144e+00 - 13 4.3604500704930667e+00 -1.7673671146127139e+00 -2.5819544454075111e-01 - 14 -2.8754771443668155e+00 7.2404586566233820e-01 -4.7880073941201999e+00 - 15 2.4933061678330612e-01 4.4129067076138435e+00 6.2372609624633168e-01 - 16 4.0308368847826046e+01 -3.2807263621689664e+01 -8.8340531400600753e+01 - 17 -3.8534551365139798e+01 3.0771085961339129e+01 9.2205187827301017e+01 - 18 3.5576850500834917e-01 4.7710862431354206e+00 -7.8576979196455978e+00 - 19 1.9901900021180869e+00 -7.2120494406854874e-01 5.5217488469162515e+00 - 20 -2.9133095976939076e+00 -3.9873825539762580e+00 4.1252912728686368e+00 - 21 -8.8829720545896826e+00 -8.3744024680716311e+00 2.7526234064504237e+01 - 22 -1.5742514391100176e+01 -4.8231234667069982e+00 -2.1626154413397067e+01 - 23 2.4211676287893816e+01 1.3610504586141577e+01 -5.3979045461797428e+00 - 24 5.3565422099278761e+00 -2.4298981889237417e+01 1.3585253788291306e+01 - 25 -2.1457575285633951e+01 1.0104637714343605e+00 -1.7195902085341874e+01 - 26 1.5538242805947316e+01 2.3034633528199404e+01 2.9964006765042197e+00 - 27 4.6260665161027301e+00 -2.6306305085064849e+01 9.9386139884880809e+00 - 28 -2.3342848199176302e+01 7.6603913259359970e+00 -1.5178322120241885e+01 - 29 1.9107789198971762e+01 1.8640339901000139e+01 5.2192425301227203e+00 -run_vdwl: 143.664033848008 -run_coul: 225.788771362758 + 1 -1.4505626034745036e+00 3.8004147184195531e+01 4.9065031148995793e+01 + 2 2.3385004350396244e+01 1.6548373059368291e+01 -2.9130977758085685e+01 + 3 -1.9512020703537843e+01 -5.0838221276192705e+01 -2.0151693376982845e+01 + 4 -4.2904209888378588e+00 1.1246498928035378e+00 -3.2387274227466589e+00 + 5 -1.8674710698629744e+00 -1.5566491115857672e+00 6.0082553420196669e+00 + 6 -6.9625355082065013e+01 7.3169399799559514e+01 6.3503698019226839e+01 + 7 2.2868369509643660e-02 -2.0565222793052861e+01 -1.2607143811848930e+02 + 8 1.1996681428294511e+00 -1.8715118510036990e+00 3.7423149521601651e+01 + 9 1.2011042862979503e+01 5.3887311217158382e+00 4.7397824041093678e+01 + 10 4.8241808301884696e+01 -6.2511419298758931e+01 -1.8155088068620010e+01 + 11 -2.0864824068805468e+00 -1.9912626693428330e+00 -5.4830251319223384e+00 + 12 1.1616736334318013e+01 3.5495698468481334e+00 -2.2660038170498109e+00 + 13 4.3604501552112307e+00 -1.7673670999803819e+00 -2.5819547541081661e-01 + 14 -2.8754771032183997e+00 7.2404590909978195e-01 -4.7880074893069073e+00 + 15 2.4933085503479277e-01 4.4129068756699281e+00 6.2372602282041478e-01 + 16 4.0308375460979065e+01 -3.2807273819944662e+01 -8.8340521147615505e+01 + 17 -3.8534551008005820e+01 3.0771085172025348e+01 9.2205189697673958e+01 + 18 3.5576858779624221e-01 4.7710863658439413e+00 -7.8576980468242379e+00 + 19 1.9901899970750361e+00 -7.2120494775865229e-01 5.5217488427612249e+00 + 20 -2.9133095915866951e+00 -3.9873825487101766e+00 4.1252912739135876e+00 + 21 -8.8829720356918820e+00 -8.3744024885830814e+00 2.7526234045306790e+01 + 22 -1.5742514391939986e+01 -4.8231234673901637e+00 -2.1626154414085931e+01 + 23 2.4211676289077477e+01 1.3610504586446947e+01 -5.3979045459272461e+00 + 24 5.3565422529126572e+00 -2.4298981872347689e+01 1.3585253853834935e+01 + 25 -2.1457575287597841e+01 1.0104637707756350e+00 -1.7195902082789587e+01 + 26 1.5538242811329107e+01 2.3034633531441880e+01 2.9964006799739407e+00 + 27 4.6260665022300582e+00 -2.6306305097469373e+01 9.9386139962313145e+00 + 28 -2.3342848199954272e+01 7.6603913255018758e+00 -1.5178322120320068e+01 + 29 1.9107789199090401e+01 1.8640339900824774e+01 5.2192425307232284e+00 +run_vdwl: 143.664052390025 +run_coul: 225.78877136265 run_stress: ! |2- - 2.6298251505235868e+02 2.4459390353665563e+02 4.2108843574777688e+02 -4.9575317711225544e+01 2.3909358907758179e+01 5.6450588933021592e+01 + 2.6298255053149916e+02 2.4459393805653841e+02 4.2108847711322130e+02 -4.9575323006225169e+01 2.3909358002752519e+01 5.6450569769884474e+01 run_forces: ! |2 - 1 -1.3652720446656716e+00 3.7954572140886413e+01 4.8884538610219984e+01 - 2 2.3313139975676521e+01 1.6527407427439215e+01 -2.8962850556748574e+01 - 3 -1.9564712492477259e+01 -5.0756725254438585e+01 -2.0129969655577696e+01 - 4 -4.2684079132961532e+00 1.1154799200799748e+00 -3.2315050710172626e+00 - 5 -1.8626808257808209e+00 -1.5514191365901677e+00 5.9922525317567326e+00 - 6 -6.9327725793824527e+01 7.2910029709312454e+01 6.2943842478017125e+01 - 7 3.2729296511785085e-02 -2.0499844250721825e+01 -1.2523227297784275e+02 - 8 9.0645129380789513e-01 -1.5931691793865552e+00 3.7347008229957787e+01 - 9 1.1981987334884325e+01 5.2954472303848910e+00 4.7222348781695430e+01 - 10 4.8288299691503205e+01 -6.2566569339379377e+01 -1.8224017564064091e+01 - 11 -2.0738715074249523e+00 -1.9563279663018796e+00 -5.4254319559511295e+00 - 12 1.1610862764961743e+01 3.5316918655662044e+00 -2.3173751221395720e+00 - 13 4.3429255708311079e+00 -1.7528672352564680e+00 -2.5697582206668895e-01 - 14 -2.8597049731416870e+00 7.1516577588292751e-01 -4.7422665041230756e+00 - 15 2.4141777805199607e-01 4.4181497005137018e+00 6.3284863696190541e-01 - 16 4.0232203794586695e+01 -3.2797821300800962e+01 -8.8231810120087630e+01 - 17 -3.8475340336751799e+01 3.0789552016439433e+01 9.2071434975793437e+01 - 18 3.0444737165682245e-01 4.7206637253266726e+00 -7.8186561033362132e+00 - 19 2.0279176824528000e+00 -6.9153978261739135e-01 5.5370947284278174e+00 - 20 -2.8995246410850308e+00 -3.9661906680569294e+00 4.0718950075472362e+00 - 21 -8.9482093919054275e+00 -8.3621998308864107e+00 2.7577075884535351e+01 - 22 -1.5805953773942205e+01 -4.8572145959519402e+00 -2.1662217002199810e+01 - 23 2.4340519096091096e+01 1.3631551507334764e+01 -5.4129063248356344e+00 - 24 5.5331809337240436e+00 -2.4561349924805576e+01 1.3801516502339091e+01 - 25 -2.1784339531775434e+01 1.0179046192128527e+00 -1.7474990059161328e+01 - 26 1.5689568156175840e+01 2.3291559483700894e+01 3.0620904827826170e+00 - 27 4.7026950421097862e+00 -2.6383838671315459e+01 9.9362503961500153e+00 - 28 -2.3442655453950238e+01 7.6899620172100764e+00 -1.5219891622806223e+01 - 29 1.9130052896995540e+01 1.8687939997219068e+01 5.2629392157731738e+00 + 1 -1.3652720834577341e+00 3.7954573432779917e+01 4.8884538769138338e+01 + 2 2.3313140000366758e+01 1.6527407480878715e+01 -2.8962850562818822e+01 + 3 -1.9564718670724936e+01 -5.0756718987621646e+01 -2.0129965484716372e+01 + 4 -4.2684080401728961e+00 1.1154798912797066e+00 -3.2315051383711020e+00 + 5 -1.8626810692630200e+00 -1.5514196446909378e+00 5.9922527671295303e+00 + 6 -6.9327720409994853e+01 7.2910023757618887e+01 6.2943838473388915e+01 + 7 3.2725394906065901e-02 -2.0499842417893980e+01 -1.2523228162779102e+02 + 8 9.0645146796449960e-01 -1.5931711516900440e+00 3.7347017369470542e+01 + 9 1.1981987319613346e+01 5.2954473123148720e+00 4.7222348956569590e+01 + 10 4.8288281212283742e+01 -6.2566570322889454e+01 -1.8224021907990483e+01 + 11 -2.0738715105412719e+00 -1.9563279903586321e+00 -5.4254319984735320e+00 + 12 1.1610878367908992e+01 3.5317032256430076e+00 -2.3173846571471395e+00 + 13 4.3429256472591025e+00 -1.7528672157398184e+00 -2.5697584881970975e-01 + 14 -2.8597049514773167e+00 7.1516578275653253e-01 -4.7422665431420148e+00 + 15 2.4141798790025348e-01 4.4181498659013112e+00 6.3284857350558965e-01 + 16 4.0232210797970701e+01 -3.2797832127730494e+01 -8.8231799256317260e+01 + 17 -3.8475339975415856e+01 3.0789551133759257e+01 9.2071437068448233e+01 + 18 3.0444744501753151e-01 4.7206638357915631e+00 -7.8186562242979116e+00 + 19 2.0279176776152252e+00 -6.9153978564093010e-01 5.5370947240235608e+00 + 20 -2.8995246349425892e+00 -3.9661906625562011e+00 4.0718950082869085e+00 + 21 -8.9482093741669626e+00 -8.3621998525228864e+00 2.7577075866251551e+01 + 22 -1.5805953774649829e+01 -4.8572145967141411e+00 -2.1662217002957558e+01 + 23 2.4340519097230196e+01 1.3631551507602921e+01 -5.4129063246281666e+00 + 24 5.5331809763522193e+00 -2.4561349908059270e+01 1.3801516566834152e+01 + 25 -2.1784339528699515e+01 1.0179046212252338e+00 -1.7474990048927918e+01 + 26 1.5689568160812019e+01 2.3291559486515375e+01 3.0620904858297013e+00 + 27 4.7026950277510515e+00 -2.6383838683693700e+01 9.9362504040370077e+00 + 28 -2.3442655457776933e+01 7.6899620159252651e+00 -1.5219891624415277e+01 + 29 1.9130052900332021e+01 1.8687939997809593e+01 5.2629392179006302e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml b/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml index 1c8ab223e0..475e588687 100644 --- a/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 2e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml index 4c54416a19..d51ff36d84 100644 --- a/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 2e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml index 3eb30c04fb..8f284c910c 100644 --- a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:11 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml index d2a027b202..ff11010ebd 100644 --- a/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 2e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml index 75ea5e64f9..0c4d543e7a 100644 --- a/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 epsilon: 2e-08 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml index 6618461c9a..49ddaab6d9 100644 --- a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 -epsilon: 2e-09 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:41 2021 +epsilon: 8e-07 +skip_tests: gpu prerequisites: ! | atom full pair buck/long/coul/long @@ -9,6 +10,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify table 16 + pair_modify table/disp 16 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no @@ -32,72 +34,72 @@ pair_coeff: ! | 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 -init_vdwl: 143.844961202964 +init_vdwl: 143.844978614334 init_coul: 225.821848735651 init_stress: ! |2- - 2.6272113814088459e+02 2.4458742749392664e+02 4.2242968800359819e+02 -4.9851073478676085e+01 2.3789377934310345e+01 5.6295172388862447e+01 + 2.6272117306676120e+02 2.4458745621217102e+02 4.2242972894553253e+02 -4.9851073065300838e+01 2.3789378318095498e+01 5.6295149559988992e+01 init_forces: ! |2 - 1 -1.4505640619389681e+00 3.8004146585790465e+01 4.9065029691291613e+01 - 2 2.3385003661429913e+01 1.6548372213986102e+01 -2.9130976125306312e+01 - 3 -1.9512019324113055e+01 -5.0838222586853490e+01 -2.0151694230673115e+01 - 4 -4.2904209431208518e+00 1.1246503634939833e+00 -3.2387272414004546e+00 - 5 -1.8674707369894010e+00 -1.5566480505693736e+00 6.0082554357882367e+00 - 6 -6.9625355684493741e+01 7.3169400746899186e+01 6.3503696978944937e+01 - 7 2.2872248567361957e-02 -2.0565224930504840e+01 -1.2607143020067289e+02 - 8 1.1996689487155892e+00 -1.8715105185863312e+00 3.7423140066925569e+01 - 9 1.2011044766358129e+01 5.3887301934646903e+00 4.7397825767121098e+01 - 10 4.8241827321101539e+01 -6.2511416084042395e+01 -1.8155085841912381e+01 - 11 -2.0864825790929138e+00 -1.9912615087658645e+00 -5.4830246849536080e+00 - 12 1.1616718202409702e+01 3.5495574649890029e+00 -2.2659934810669191e+00 - 13 4.3604501526858250e+00 -1.7673672190505618e+00 -2.5819527958372701e-01 - 14 -2.8754772284825929e+00 7.2404565365905771e-01 -4.7880073211012384e+00 - 15 2.4933049942539601e-01 4.4129064128547490e+00 6.2372662613715280e-01 - 16 4.0308369518161520e+01 -3.2807264210996060e+01 -8.8340531374457925e+01 - 17 -3.8534551565160626e+01 3.0771086452493318e+01 9.2205187548985350e+01 - 18 3.5576917908861894e-01 4.7710861153208066e+00 -7.8576990689625514e+00 - 19 1.9901880325227932e+00 -7.2120627904964174e-01 5.5217485955577530e+00 - 20 -2.9133077367100180e+00 -3.9873812719318282e+00 4.1252922604915137e+00 - 21 -8.8829725086789715e+00 -8.3744018341613344e+00 2.7526234717445835e+01 - 22 -1.5742517626454115e+01 -4.8231253812211401e+00 -2.1626156254566173e+01 - 23 2.4211679998537132e+01 1.3610506006094726e+01 -5.3979034250046327e+00 - 24 5.3565423261624705e+00 -2.4298981626126210e+01 1.3585253085343975e+01 - 25 -2.1457576766665820e+01 1.0104626762357114e+00 -1.7195902773892538e+01 - 26 1.5538244602897750e+01 2.3034634692097089e+01 2.9964020454921334e+00 - 27 4.6260663831346509e+00 -2.6306304919818423e+01 9.9386137948272868e+00 - 28 -2.3342851186798200e+01 7.6603903379992113e+00 -1.5178323537904395e+01 - 29 1.9107792107500899e+01 1.8640340506299360e+01 5.2192442271064312e+00 -run_vdwl: 143.664033843465 -run_coul: 225.788807114573 + 1 -1.4505642243640215e+00 3.8004146924345065e+01 4.9065029786406498e+01 + 2 2.3385003688559166e+01 1.6548372269719717e+01 -2.9130976131979111e+01 + 3 -1.9512020589699148e+01 -5.0838221404070403e+01 -2.0151693508779069e+01 + 4 -4.2904209500654860e+00 1.1246503672355344e+00 -3.2387272431008922e+00 + 5 -1.8674708222112977e+00 -1.5566480848536877e+00 6.0082555280887631e+00 + 6 -6.9625355419087825e+01 7.3169400262826329e+01 6.3503696373222517e+01 + 7 2.2867869937221619e-02 -2.0565222687264711e+01 -1.2607143962465263e+02 + 8 1.1996675850025813e+00 -1.8715123686519544e+00 3.7423151434986330e+01 + 9 1.2011044735413689e+01 5.3887302819054357e+00 4.7397825928121676e+01 + 10 4.8241808431442209e+01 -6.2511418839801145e+01 -1.8155088624349265e+01 + 11 -2.0864824587972244e+00 -1.9912619467801009e+00 -5.4830250628953481e+00 + 12 1.1616736503333982e+01 3.5495697662792747e+00 -2.2660045747679183e+00 + 13 4.3604502374039908e+00 -1.7673672044182291e+00 -2.5819531045379251e-01 + 14 -2.8754771873341758e+00 7.2404569709650146e-01 -4.7880074162879485e+00 + 15 2.4933073767688302e-01 4.4129065809108328e+00 6.2372655271123578e-01 + 16 4.0308376131314546e+01 -3.2807274409251065e+01 -8.8340521121472662e+01 + 17 -3.8534551208026642e+01 3.0771085663179537e+01 9.2205189419358319e+01 + 18 3.5576926187651203e-01 4.7710862380293300e+00 -7.8576991961411933e+00 + 19 1.9901880274797432e+00 -7.2120628273974552e-01 5.5217485914027300e+00 + 20 -2.9133077306028037e+00 -3.9873812666657433e+00 4.1252922615364644e+00 + 21 -8.8829724897811690e+00 -8.3744018546727830e+00 2.7526234698248395e+01 + 22 -1.5742517627293919e+01 -4.8231253819043038e+00 -2.1626156255255044e+01 + 23 2.4211679999720808e+01 1.3610506006400097e+01 -5.3979034247521342e+00 + 24 5.3565423691472525e+00 -2.4298981609236485e+01 1.3585253150887608e+01 + 25 -2.1457576768629711e+01 1.0104626755769854e+00 -1.7195902771340254e+01 + 26 1.5538244608279541e+01 2.3034634695339562e+01 2.9964020489618552e+00 + 27 4.6260663692619683e+00 -2.6306304932222957e+01 9.9386138025705169e+00 + 28 -2.3342851187576169e+01 7.6603903375650901e+00 -1.5178323537982580e+01 + 29 1.9107792107619538e+01 1.8640340506123994e+01 5.2192442277069402e+00 +run_vdwl: 143.664052385482 +run_coul: 225.788807113984 run_stress: ! |2- - 2.6298253730875990e+02 2.4459390608852283e+02 4.2108844885702558e+02 -4.9575312662970951e+01 2.3909364645213543e+01 5.6450595032795320e+01 + 2.6298257278765311e+02 2.4459394060869445e+02 4.2108849022194408e+02 -4.9575317957752254e+01 2.3909363739954845e+01 5.6450575869687796e+01 run_forces: ! |2 - 1 -1.3652735543008816e+00 3.7954571133178902e+01 4.8884537377309172e+01 - 2 2.3313139309989094e+01 1.6527406547056287e+01 -2.8962849270283392e+01 - 3 -1.9564712384032376e+01 -5.0756725329741236e+01 -2.0129969747702308e+01 - 4 -4.2684080200768406e+00 1.1154804510128165e+00 -3.2315048619404054e+00 - 5 -1.8626805980022214e+00 -1.5514180174720389e+00 5.9922526428223755e+00 - 6 -6.9327726613063405e+01 7.2910030587436125e+01 6.2943841090264428e+01 - 7 3.2729124302063782e-02 -2.0499844044312820e+01 -1.2523227476685206e+02 - 8 9.0645037724821509e-01 -1.5931699446420091e+00 3.7347010853073435e+01 - 9 1.1981988562945483e+01 5.2954468151255067e+00 4.7222350357045890e+01 - 10 4.8288299835295966e+01 -6.2566569083557049e+01 -1.8224018086894844e+01 - 11 -2.0738716050222630e+00 -1.9563271603792205e+00 -5.4254318756542368e+00 - 12 1.1610864028639977e+01 3.5316916580070092e+00 -2.3173763560781429e+00 - 13 4.3429257276773807e+00 -1.7528673949822231e+00 -2.5697563580528093e-01 - 14 -2.8597051905279471e+00 7.1516550165881965e-01 -4.7422662564667295e+00 - 15 2.4141775499873258e-01 4.4181494329616786e+00 6.3284916283478820e-01 - 16 4.0232204451083376e+01 -3.2797821752234313e+01 -8.8231810184066035e+01 - 17 -3.8475340125721864e+01 3.0789552823136074e+01 9.2071434225822074e+01 - 18 3.0444797968268300e-01 4.7206637648615688e+00 -7.8186573872028138e+00 - 19 2.0279150125912517e+00 -6.9154201326913600e-01 5.5370944385616223e+00 - 20 -2.8995220719101922e+00 -3.9661888702042210e+00 4.0718961555885951e+00 - 21 -8.9482098879923537e+00 -8.3621991830172071e+00 2.7577076547654709e+01 - 22 -1.5805955548410763e+01 -4.8572159943051245e+00 -2.1662218351727955e+01 - 23 2.4340521395832020e+01 1.3631552339738477e+01 -5.4129057423025664e+00 - 24 5.5331810643516564e+00 -2.4561349600827779e+01 1.3801515937783783e+01 - 25 -2.1784341755480526e+01 1.0179032133762751e+00 -1.7474990741497301e+01 - 26 1.5689570822659292e+01 2.3291561154430479e+01 3.0620923138000120e+00 - 27 4.7026946479168608e+00 -2.6383838593099334e+01 9.9362502379539066e+00 - 28 -2.3442657625683115e+01 7.6899612511865811e+00 -1.5219892618907782e+01 - 29 1.9130054885010718e+01 1.8687940308877128e+01 5.2629405428671072e+00 + 1 -1.3652735930906894e+00 3.7954572425088600e+01 4.8884537536228251e+01 + 2 2.3313139334678663e+01 1.6527406600491211e+01 -2.8962849276354000e+01 + 3 -1.9564718562282973e+01 -5.0756719062921292e+01 -2.0129965576839844e+01 + 4 -4.2684081469531368e+00 1.1154804222099293e+00 -3.2315049292955824e+00 + 5 -1.8626808414826610e+00 -1.5514185255808333e+00 5.9922528781941766e+00 + 6 -6.9327721229262110e+01 7.2910024635730380e+01 6.2943837085648937e+01 + 7 3.2725222830676137e-02 -2.0499842211560001e+01 -1.2523228341650837e+02 + 8 9.0645055137852115e-01 -1.5931719167310145e+00 3.7347019992128743e+01 + 9 1.1981988547677094e+01 5.2954468970124511e+00 4.7222350531971742e+01 + 10 4.8288281356087531e+01 -6.2566570067320434e+01 -1.8224022430624395e+01 + 11 -2.0738716081392377e+00 -1.9563271844965389e+00 -5.4254319181514443e+00 + 12 1.1610879631578506e+01 3.5317030183327125e+00 -2.3173858911656642e+00 + 13 4.3429258040952297e+00 -1.7528673754740225e+00 -2.5697566254992021e-01 + 14 -2.8597051688567952e+00 7.1516550852642913e-01 -4.7422662954861217e+00 + 15 2.4141796485202816e-01 4.4181495983415076e+00 6.3284909937970446e-01 + 16 4.0232211454356282e+01 -3.2797832579156953e+01 -8.8231799320354028e+01 + 17 -3.8475339764361301e+01 3.0789551940448018e+01 9.2071436318485866e+01 + 18 3.0444805304334399e-01 4.7206638753263892e+00 -7.8186575081644856e+00 + 19 2.0279150077542512e+00 -6.9154201629216772e-01 5.5370944341575088e+00 + 20 -2.8995220657682923e+00 -3.9661888647039816e+00 4.0718961563281235e+00 + 21 -8.9482098702532671e+00 -8.3621992046533951e+00 2.7577076529370782e+01 + 22 -1.5805955549117563e+01 -4.8572159950668672e+00 -2.1662218352485397e+01 + 23 2.4340521396969667e+01 1.3631552340005888e+01 -5.4129057420952673e+00 + 24 5.5331811069800025e+00 -2.4561349584081412e+01 1.3801516002278914e+01 + 25 -2.1784341752404423e+01 1.0179032153888428e+00 -1.7474990731263802e+01 + 26 1.5689570827295116e+01 2.3291561157244697e+01 3.0620923168469263e+00 + 27 4.7026946335578899e+00 -2.6383838605477855e+01 9.9362502458408990e+00 + 28 -2.3442657629509469e+01 7.6899612499018408e+00 -1.5219892620516704e+01 + 29 1.9130054888347100e+01 1.8687940309467866e+01 5.2629405449944144e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml index b1d44726c9..ee6faf6235 100644 --- a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml +++ b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml index 6f5c85343b..921e682a9a 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml index 25dfcf21bb..20b467b728 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_debye.yaml b/unittest/force-styles/tests/mol-pair-coul_debye.yaml index 064ea744c6..a7902442d1 100644 --- a/unittest/force-styles/tests/mol-pair-coul_debye.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_debye.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_diel.yaml b/unittest/force-styles/tests/mol-pair-coul_diel.yaml index 565cd5f7b2..a417ee09bf 100644 --- a/unittest/force-styles/tests/mol-pair-coul_diel.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_diel.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml index b586a73bb6..9bc59e4431 100644 --- a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 1e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_long.yaml b/unittest/force-styles/tests/mol-pair-coul_long.yaml index 884599ba7e..9c3c933100 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml index 164acce939..02426dbdc3 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml index c1a6832713..b769aabf93 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:42 2021 epsilon: 3e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml index 83e633d42f..83b8550101 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml index 05418a2f75..e07fd6e639 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:12 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/msm diff --git a/unittest/force-styles/tests/mol-pair-coul_shield.yaml b/unittest/force-styles/tests/mol-pair-coul_shield.yaml index 58e75ad6d1..fa64e7d0cb 100644 --- a/unittest/force-styles/tests/mol-pair-coul_shield.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_shield.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 2.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml index 85a3343367..d08bbf4c86 100644 --- a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml index 9000f80d0d..b731508901 100644 --- a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml index dc1acb0861..5c3c637193 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 5e-13 prerequisites: ! | atom full @@ -9,7 +9,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | timestep 0.001 pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml index 1b1044ba69..ec3b354df4 100644 --- a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:43 2021 epsilon: 5e-13 prerequisites: ! | atom full @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! | variable units index metal variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | timestep 0.001 pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml index aa9ab54062..6f1077f19b 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml index 2691280d70..983053a88b 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long/cs diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml index 4918adc093..a48fa7f565 100644 --- a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml index 50447386bf..32068ba458 100644 --- a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-dpd.yaml b/unittest/force-styles/tests/mol-pair-dpd.yaml index 5f747fa0b2..4964a74e2a 100644 --- a/unittest/force-styles/tests/mol-pair-dpd.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 +skip_tests: gpu intel prerequisites: ! | atom full pair dpd diff --git a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml index 43f5136973..0348c0d601 100644 --- a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 +skip_tests: gpu intel prerequisites: ! | atom full pair dpd/tstat diff --git a/unittest/force-styles/tests/mol-pair-e3b.yaml b/unittest/force-styles/tests/mol-pair-e3b.yaml index 22705b1231..03d74c2069 100644 --- a/unittest/force-styles/tests/mol-pair-e3b.yaml +++ b/unittest/force-styles/tests/mol-pair-e3b.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 prerequisites: ! | atom full @@ -8,7 +8,7 @@ prerequisites: ! | pair e3b pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-gauss.yaml b/unittest/force-styles/tests/mol-pair-gauss.yaml index c83d82f39f..642f2417c8 100644 --- a/unittest/force-styles/tests/mol-pair-gauss.yaml +++ b/unittest/force-styles/tests/mol-pair-gauss.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-gauss_cut.yaml b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml index ff11a0e41b..c440fc0f1c 100644 --- a/unittest/force-styles/tests/mol-pair-gauss_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:44 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml index ce962d5a3b..0967d5727b 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut diff --git a/unittest/force-styles/tests/mol-pair-hybrid.yaml b/unittest/force-styles/tests/mol-pair-hybrid.yaml index 3630d4bdd6..95bec97279 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:13 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut diff --git a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml index 6ba6c42bb5..4ba3045057 100644 --- a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml +++ b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml index 85191fe5ed..94e19d6663 100644 --- a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml index d20b8e2e87..db8265a6b2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 7e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmm/coul/charmm diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml index a8333d8d91..91a73b31e3 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml index 7e377ec89c..c58a4849da 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml index aa9509679c..0d956e0d3e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:45 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml index 93677fc67e..b3884c3b11 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml index 0c0bc86099..0755c7e3a6 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 1e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmm/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml index 31eea37ef8..17a06d99f3 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmm/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml index 5348900e55..4ed8721c7e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml index 898a0759a6..0b95c6c4d0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml index 2e578773a8..b0dbfacfd9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmmfsw/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_class2.yaml b/unittest/force-styles/tests/mol-pair-lj_class2.yaml index dfded52103..ba4989e6e2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:14 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml index 719e42f49d..7855313829 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml index 0ba6aa7608..8ac23b3583 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml index 0fdcc79f5e..0bae674a35 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml index a8a65171f5..7f88407d20 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml index b18417ceba..673fb46800 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml index 3c31c1bde6..9c442b3ac5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair lj/class2/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml index 6d4064039e..8d3537b6c2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml index 55368adbb9..75bf587fe9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut.yaml index 1a45b3d448..4aff257f62 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml index d34748446f..23ee5a4b93 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml index bfd5a20a36..2c37fbefe9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 2e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml index b460307579..04e9f26025 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml index e830d17236..109e347449 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 8e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml index b4981269c5..e16d0ac162 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml index 0cd8d0ce00..863b41f597 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:15 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 7.5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml index c3a97c2f2f..acd3ea4ce0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml index a861ce9a34..2bb831e66b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:48 2021 epsilon: 7e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml index 1c53c025f9..ccb0da249f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 1e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml index 2da0d85562..fe0bd28d96 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml index eddedd29da..179900a1f2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml index 47c261986a..28b6525f19 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml index 266af00296..77567c0a76 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml index 9a84104b02..d57e1df73a 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 1e-13 prerequisites: ! | atom full pair lj/cut/tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 1e43c1f82f..2e76bdcb57 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -1,14 +1,15 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:49 2021 epsilon: 1e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/tip4p/long kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml index fc4d8f870f..027c91970e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 1e-13 prerequisites: ! | atom full @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml index 9a642affa9..f8c3e70c6f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml @@ -1,14 +1,15 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/tip4p/long kspace pppm/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-lj_expand.yaml b/unittest/force-styles/tests/mol-pair-lj_expand.yaml index cc94bc7213..7f7a73df55 100644 --- a/unittest/force-styles/tests/mol-pair-lj_expand.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_expand.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 1e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml index e177df874b..9f4b5fa97c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:16 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml index 2ca2d354a7..e5f31de755 100644 --- a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 2e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/expand/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml index ecf6b8f0f8..174c94829d 100644 --- a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml index 75d1943339..c1a87514f1 100644 --- a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml index caa7d765b5..5c083caeac 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 2.5e-09 prerequisites: ! | atom full @@ -10,6 +10,7 @@ pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 + pair_modify table/disp 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no @@ -27,72 +28,72 @@ extract: ! | sigma 2 cut_coul 0 natoms: 29 -init_vdwl: 749.373775521848 +init_vdwl: 749.373800441949 init_coul: 225.821815126925 init_stress: ! |2- - 2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02 + 2.1566620277629813e+03 2.1561339780157969e+03 4.6267173807038052e+03 -7.5508635107101691e+02 1.8219496027762062e+01 6.7619472632626719e+02 init_forces: ! |2 - 1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02 - 2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02 - 3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02 - 4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00 - 5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01 - 6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03 - 7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03 - 8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02 - 9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02 - 10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02 - 11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01 - 12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00 - 13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01 - 14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00 - 15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00 - 16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03 - 17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03 - 18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00 - 19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00 - 20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00 - 21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02 - 22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02 - 23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01 - 24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02 - 25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02 - 26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01 - 27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01 - 28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02 - 29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01 -run_vdwl: 719.707445870818 -run_coul: 225.904237287787 + 1 -2.0622981661660933e+01 2.6956534606458871e+02 3.3304204939116363e+02 + 2 1.5804318306601883e+02 1.2736090918213843e+02 -1.8761883354202345e+02 + 3 -1.3527896613660067e+02 -3.8712541322474209e+02 -1.4567430731367753e+02 + 4 -7.9525168535595512e+00 2.1530554219898832e+00 -5.8369678167150498e+00 + 5 -3.0584211548599773e+00 -3.3883622409374414e+00 1.2083104792629799e+01 + 6 -8.3040950098401379e+02 9.6005842177261275e+02 1.1483426894944605e+03 + 7 5.8117169924759708e+01 -3.3519934246802160e+02 -1.7141478301179534e+03 + 8 1.4294492975961728e+02 -1.0474128441953674e+02 4.0227522786700177e+02 + 9 8.0782715620485192e+01 7.9461644907945399e+01 3.5173834826976304e+02 + 10 5.3094736334968877e+02 -6.1005894723647111e+02 -1.8379453981847473e+02 + 11 -3.2540351174731903e+00 -4.8803826086618827e+00 -1.0223101185000280e+01 + 12 2.0391758367278634e+01 1.0150613828433194e+01 -6.4978796273378174e+00 + 13 8.0251517295680532e+00 -3.2176927284900541e+00 -3.2683214420263229e-01 + 14 -4.4396726967568014e+00 1.0430006507669409e+00 -8.8469673769189328e+00 + 15 1.4998058602555447e-01 8.2845479683942465e+00 2.0021370654547277e+00 + 16 4.6253004977709497e+02 -3.3139197130445098e+02 -1.1873816442531520e+03 + 17 -4.5576220537745553e+02 3.2170885360525574e+02 1.1992075701133558e+03 + 18 3.5638637100685411e-01 4.7708007696323129e+00 -7.8562964240005906e+00 + 19 1.9902577541873943e+00 -7.2127770801066615e-01 5.5221988759400071e+00 + 20 -2.9135477887099177e+00 -3.9876270213526297e+00 4.1253800364116655e+00 + 21 -6.9663077725625229e+01 -7.7247842899394058e+01 2.1698923836747846e+02 + 22 -1.0627534004508448e+02 -2.6762806432167704e+01 -1.6366217211367643e+02 + 23 1.7552279743788071e+02 1.0442576746938796e+02 -5.2822891559245299e+01 + 24 3.5025338224251065e+01 -2.0265091632381331e+02 1.0716856781097904e+02 + 25 -1.4546282924824158e+02 2.0973208750647458e+01 -1.2144531001161199e+02 + 26 1.0987377306154728e+02 1.8142227934422800e+02 1.3660221691842844e+01 + 27 4.9787264831917881e+01 -2.1702378492861621e+02 8.7171908557180572e+01 + 28 -1.7608392920071728e+02 7.3301696261204825e+01 -1.1852448703331862e+02 + 29 1.2668890412943080e+02 1.4371750554744025e+02 3.1331418003647308e+01 +run_vdwl: 719.707466157291 +run_coul: 225.904237287566 run_stress: ! |2- - 2.1107536793307468e+03 2.1122379201857452e+03 4.3599324498565293e+03 -7.3409238214538516e+02 3.5359613445860141e+01 6.3752279062951925e+02 + 2.1107537188662236e+03 2.1122379542510184e+03 4.3599324983027345e+03 -7.3409237546545421e+02 3.5359612031240225e+01 6.3752276727918104e+02 run_forces: ! |2 - 1 -1.7610671323869674e+01 2.6644632319809125e+02 3.2393635185737048e+02 - 2 1.5276958689054419e+02 1.2310601845342437e+02 -1.8097797853205338e+02 - 3 -1.3352437924496681e+02 -3.7931520927920576e+02 -1.4290253280020417e+02 - 4 -7.9210454699422739e+00 2.1479068853687990e+00 -5.8262866027728446e+00 - 5 -3.0436142186020652e+00 -3.3598700412150313e+00 1.2037071546308955e+01 - 6 -8.0541518106738181e+02 9.1789632182348248e+02 1.0248061101238054e+03 - 7 5.5711025014807248e+01 -3.1035014369487737e+02 -1.5712639984017087e+03 - 8 1.3310087453577813e+02 -9.6225162152811720e+01 3.9090026703160601e+02 - 9 7.8393574070627366e+01 7.6654576853511799e+01 3.4092264679070774e+02 - 10 5.2097956066949666e+02 -5.9878732018277447e+02 -1.8147991237770523e+02 - 11 -3.2607667066270936e+00 -4.8312582714797552e+00 -1.0171800769012659e+01 - 12 2.0370356353863581e+01 1.0143689941206798e+01 -6.6267466555479961e+00 - 13 7.9794514497078781e+00 -3.1830746501709997e+00 -3.2644127587370575e-01 - 14 -4.4037331584323880e+00 1.0233682011991643e+00 -8.7298909905895190e+00 - 15 1.3154168744955988e-01 8.2984798374513744e+00 2.0213779317532383e+00 - 16 4.3411491239178514e+02 -3.1229545621436057e+02 -1.1118126613117161e+03 - 17 -4.2721103677584034e+02 3.0241089748456909e+02 1.1238250106811154e+03 - 18 3.0045457761221517e-01 4.7293875917389530e+00 -7.8044958131791784e+00 - 19 2.0270210763586318e+00 -7.0015059579377714e-01 5.5349995515760559e+00 - 20 -2.8986405349039099e+00 -3.9674896299813454e+00 4.0696696823518108e+00 - 21 -6.8658022402852936e+01 -7.5474151287218916e+01 2.1302465879802361e+02 - 22 -1.0464809690544206e+02 -2.6524463281118258e+01 -1.6069148016249562e+02 - 23 1.7288793881586659e+02 1.0241548772353890e+02 -5.1825425141802349e+01 - 24 3.6621512242007107e+01 -2.0125837141004371e+02 1.0765962820446694e+02 - 25 -1.4622310926571268e+02 2.0851692216922846e+01 -1.2215078336950006e+02 - 26 1.0903616825360248e+02 1.8015275208029206e+02 1.3874388664482883e+01 - 27 4.8836594023392919e+01 -2.1313610883088290e+02 8.5044672096502211e+01 - 28 -1.7278645223316221e+02 7.1874824697301463e+01 -1.1608941518893110e+02 - 29 1.2434417725483669e+02 1.4125650253383503e+02 3.1022996433022094e+01 + 1 -1.7610671215147516e+01 2.6644632521711065e+02 3.2393635216495608e+02 + 2 1.5276958690674471e+02 1.2310601849305402e+02 -1.8097797853684457e+02 + 3 -1.3352438109375441e+02 -3.7931520752883262e+02 -1.4290253169413955e+02 + 4 -7.9210457144807673e+00 2.1479067658962112e+00 -5.8262867707772656e+00 + 5 -3.0436146111746609e+00 -3.3598708486321578e+00 1.2037071927910159e+01 + 6 -8.0541518022246134e+02 9.1789632032195846e+02 1.0248061088552281e+03 + 7 5.5711018458020682e+01 -3.1035014038624917e+02 -1.5712640121585557e+03 + 8 1.3310087649542288e+02 -9.6225164941492508e+01 3.9090028139588929e+02 + 9 7.8393574096452653e+01 7.6654576917241798e+01 3.4092264700067278e+02 + 10 5.2097953975583994e+02 -5.9878733321714390e+02 -1.8147990705795451e+02 + 11 -3.2607666278858591e+00 -4.8312585741314322e+00 -1.0171801101420801e+01 + 12 2.0370378822259379e+01 1.0143707538480376e+01 -6.6267605135464889e+00 + 13 7.9794514942654207e+00 -3.1830746441047428e+00 -3.2644128910532161e-01 + 14 -4.4037331178676657e+00 1.0233682060578044e+00 -8.7298910570923951e+00 + 15 1.3154197296741404e-01 8.2984800089639776e+00 2.0213778453832680e+00 + 16 4.3411491585315781e+02 -3.1229546158366014e+02 -1.1118126563874712e+03 + 17 -4.2721103632201573e+02 3.0241089632715619e+02 1.1238250137043428e+03 + 18 3.0045467379022872e-01 4.7293877280888514e+00 -7.8044959748020570e+00 + 19 2.0270210691150932e+00 -7.0015060136201190e-01 5.5349995459560830e+00 + 20 -2.8986405261351393e+00 -3.9674896221724638e+00 4.0696696835467474e+00 + 21 -6.8658022376548189e+01 -7.5474151318419402e+01 2.1302465876840716e+02 + 22 -1.0464809690829846e+02 -2.6524463283005797e+01 -1.6069148016429543e+02 + 23 1.7288793881938844e+02 1.0241548772466190e+02 -5.1825425140716725e+01 + 24 3.6621512295722965e+01 -2.0125837138502857e+02 1.0765962828843737e+02 + 25 -1.4622310926187339e+02 2.0851692219024567e+01 -1.2215078335595025e+02 + 26 1.0903616826048172e+02 1.8015275208444928e+02 1.3874388668825373e+01 + 27 4.8836594003434030e+01 -2.1313610884810515e+02 8.5044672108300603e+01 + 28 -1.7278645223634851e+02 7.1874824696100561e+01 -1.1608941518998317e+02 + 29 1.2434417725692825e+02 1.4125650253409549e+02 3.1022996434798799e+01 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml index 25043b3ff8..b120893757 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:50 2021 epsilon: 2.5e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml index 64af0de1a7..ff512d3e09 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:51 2021 epsilon: 2.5e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml index 123706c3dc..9227228855 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:51 2021 epsilon: 2.5e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml index 4ab9355830..25ac675244 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:51 2021 epsilon: 2.5e-09 prerequisites: ! | atom full @@ -8,10 +8,11 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 + pair_modify table/disp 0 kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 kspace_modify force/disp/real 0.001 @@ -35,72 +36,72 @@ extract: ! | typeA 0 typeB 0 natoms: 29 -init_vdwl: 584.670359070893 +init_vdwl: 584.670383161636 init_coul: 220.904555359383 init_stress: ! |2- - 1.4179907518567816e+03 1.6981521081440758e+03 3.8247897795492727e+03 -1.0685165979600738e+03 -2.2301723603317933e+02 7.0678975460957838e+02 + 1.4179908002675882e+03 1.6981521472771331e+03 3.8247898365498668e+03 -1.0685165973996445e+03 -2.2301723469314501e+02 7.0678972133134016e+02 init_forces: ! |2 - 1 1.3731384454971254e+02 3.9920027816333527e+02 1.4671535385944733e+02 + 1 1.3731384428493124e+02 3.9920027854840805e+02 1.4671535403601737e+02 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 - 3 -1.4543663227279740e+02 -3.8854700219617757e+02 -1.3922266560344775e+02 + 3 -1.4543663403399540e+02 -3.8854700044105419e+02 -1.3922266457674954e+02 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 - 6 -8.3044669735263210e+02 9.6003930511175383e+02 1.1483694862004249e+03 - 7 5.8135902001138916e+01 -3.3519692557212892e+02 -1.7141558244033672e+03 - 8 2.2222306113041898e+02 -1.9487724475012371e+01 7.5254097093507573e+02 + 6 -8.3044669697571760e+02 9.6003930443804529e+02 1.1483694854778580e+03 + 7 5.8135895738828381e+01 -3.3519692236360072e+02 -1.7141558378818368e+03 + 8 2.2222305975187425e+02 -1.9487727502660320e+01 7.5254098660516138e+02 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 - 10 5.2854811448198768e+02 -6.1591055679501983e+02 -1.9340281827813200e+02 + 10 5.2854808750532732e+02 -6.1591056046926769e+02 -1.9340282225226667e+02 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 - 12 2.4920320953166684e+01 1.6044685842922149e+01 -1.2382365264982791e+01 + 12 2.4920347090319872e+01 1.6044703403776545e+01 -1.2382381138510288e+01 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 - 16 4.6235899435670046e+02 -3.3129450503702833e+02 -1.1872104992473003e+03 - 17 -4.5562419635435378e+02 3.2174933490465634e+02 1.1991777262209341e+03 - 18 3.5327026427352259e-01 4.7616025960598627e+00 -7.8715619141435136e+00 + 16 4.6235900379292781e+02 -3.3129451959604160e+02 -1.1872104846434017e+03 + 17 -4.5562419584375363e+02 3.2174933377566850e+02 1.1991777288967187e+03 + 18 3.5327038190601634e-01 4.7616027705645072e+00 -7.8715620952516669e+00 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 - 21 1.5193591883077349e+00 3.2144199030879488e+00 -6.7582252414360386e+00 + 21 1.5193592132463749e+00 3.2144198763444218e+00 -6.7582252673322518e+00 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 - 24 -1.0905447870604845e+00 6.8024490469623906e+00 -3.6841666676664224e+00 + 24 -1.0905447268336337e+00 6.8024490705444629e+00 -3.6841665762708744e+00 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 - 27 -1.5292288622987564e+00 7.3670370982215285e+00 -2.7248017460341405e+00 + 27 -1.5292288824966420e+00 7.3670370809055621e+00 -2.7248017347638211e+00 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 -run_vdwl: 557.056017138723 -run_coul: 220.913884393424 +run_vdwl: 557.056030477029 +run_coul: 220.91388439321 run_stress: ! |2- - 1.3775223471877366e+03 1.6566887898319319e+03 3.5747571933396416e+03 -1.0386782468208169e+03 -2.0694914366906673e+02 6.6732653084085644e+02 + 1.3775223750599193e+03 1.6566888200245039e+03 3.5747572154246241e+03 -1.0386782389667430e+03 -2.0694915325068987e+02 6.6732651501863484e+02 run_forces: ! |2 - 1 1.3484812659843513e+02 3.9092060800918989e+02 1.4373313137859998e+02 - 2 -2.0271633707648873e-01 -2.8298288761987318e+00 -1.1989313018491383e+00 - 3 -1.4342324899553293e+02 -3.7982436667370501e+02 -1.3597762688785588e+02 - 4 -8.2852639177138657e-02 1.8300393504026149e-02 -2.3762389449071866e-01 - 5 -5.4791673482209124e-01 6.5614563469546494e-01 -6.3941396753216292e-02 - 6 -8.0227486127425436e+02 9.1496525291694797e+02 1.0264249576311956e+03 - 7 5.5771543379925383e+01 -3.1037336716922317e+02 -1.5711704568990347e+03 - 8 2.0819248601410811e+02 -1.2101254710546570e+01 7.2875382950845608e+02 - 9 1.5634160487619546e+00 -5.8771942139639481e+00 1.3776856877372210e+00 - 10 5.1715704548744839e+02 -6.0329365711832054e+02 -1.9113877357061190e+02 - 11 -9.4002639920539743e-01 1.0582108303494102e+00 -5.6167252694801739e-01 - 12 2.4863919762583155e+01 1.6062852620618131e+01 -1.2360597545829215e+01 - 13 -7.5840697095099607e-02 4.0077788679094964e-02 -1.8559573885370806e-01 - 14 -1.0625298052267247e+00 3.6955553581650585e-01 -1.0916767712595477e-01 - 15 3.5311739865286279e-01 -1.9448880340077307e-01 -1.0191647907359309e+00 - 16 4.3394626492285823e+02 -3.1219926534478418e+02 -1.1116473917803178e+03 - 17 -4.2707030325761536e+02 3.0243865908364359e+02 1.1237993806924117e+03 - 18 3.0368395429039413e-01 4.7171895570379352e+00 -7.8295029342293025e+00 - 19 2.0270801847492161e+00 -6.9918333164961344e-01 5.5492247587141375e+00 - 20 -2.8995874776604742e+00 -3.9821844731531963e+00 4.0840163265138711e+00 - 21 1.5208456305724503e+00 3.1993262189952332e+00 -6.7421856947959524e+00 - 22 4.4874876087857585e+00 1.0719243021957119e+00 5.8233438927252603e+00 - 23 -6.3183698445588599e+00 -3.9593735948248070e+00 1.3084674471345548e+00 - 24 -1.1079755165485650e+00 6.8112748041127560e+00 -3.6957336981034130e+00 - 25 5.0093760593232943e+00 -5.0836369921098123e-01 3.9583976051674381e+00 - 26 -4.3931344945010125e+00 -6.5025659801859046e+00 -8.3304413261264720e-01 - 27 -1.5441431471578715e+00 7.3753658554767467e+00 -2.7159697179439259e+00 - 28 6.4199810218638094e+00 -2.1795392395617279e+00 4.1762085294330520e+00 - 29 -4.5208674519252963e+00 -5.1801103225337508e+00 -1.5012632699978348e+00 + 1 1.3484812617575406e+02 3.9092060908116656e+02 1.4373313186999439e+02 + 2 -2.0271633709568476e-01 -2.8298288761956423e+00 -1.1989313018422760e+00 + 3 -1.4342325174055713e+02 -3.7982436396313489e+02 -1.3597762518906373e+02 + 4 -8.2852639170312839e-02 1.8300393499842461e-02 -2.3762389449286375e-01 + 5 -5.4791673481254732e-01 6.5614563468856779e-01 -6.3941396758903993e-02 + 6 -8.0227485954791541e+02 9.1496525050525736e+02 1.0264249558300917e+03 + 7 5.5771542735465069e+01 -3.1037336726230455e+02 -1.5711704577668092e+03 + 8 2.0819248556765424e+02 -1.2101254281688147e+01 7.2875382923317329e+02 + 9 1.5634160486512318e+00 -5.8771942140939055e+00 1.3776856876345804e+00 + 10 5.1715702524063988e+02 -6.0329367024604721e+02 -1.9113876792726958e+02 + 11 -9.4002639917994568e-01 1.0582108302448794e+00 -5.6167252695046399e-01 + 12 2.4863938867166016e+01 1.6062869875084793e+01 -1.2360609625898560e+01 + 13 -7.5840697146929953e-02 4.0077788713113287e-02 -1.8559573885665315e-01 + 14 -1.0625298051164564e+00 3.6955553582007694e-01 -1.0916767715816915e-01 + 15 3.5311739874004949e-01 -1.9448880341844976e-01 -1.0191647907497523e+00 + 16 4.3394626801693568e+02 -3.1219927017642323e+02 -1.1116473874381600e+03 + 17 -4.2707030283376542e+02 3.0243865797177557e+02 1.1237993836385187e+03 + 18 3.0368404844222568e-01 4.7171896888581095e+00 -7.8295030918480828e+00 + 19 2.0270801847430087e+00 -6.9918333167659397e-01 5.5492247587169610e+00 + 20 -2.8995874776653414e+00 -3.9821844731834624e+00 4.0840163265257070e+00 + 21 1.5208456586487951e+00 3.1993261879629271e+00 -6.7421857269435987e+00 + 22 4.4874876087889790e+00 1.0719243022009861e+00 5.8233438927261929e+00 + 23 -6.3183698445659342e+00 -3.9593735948101023e+00 1.3084674471388333e+00 + 24 -1.1079754642593542e+00 6.8112748289396237e+00 -3.6957336164134316e+00 + 25 5.0093760593140946e+00 -5.0836369922018387e-01 3.9583976051551146e+00 + 26 -4.3931344945026183e+00 -6.5025659801902629e+00 -8.3304413261248733e-01 + 27 -1.5441431651250583e+00 7.3753658402581390e+00 -2.7159697072843967e+00 + 28 6.4199810218643059e+00 -2.1795392395603654e+00 4.1762085294336435e+00 + 29 -4.5208674519292567e+00 -5.1801103225235723e+00 -1.5012632699970143e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml index 47f8b5ca0c..3dc4b08e81 100644 --- a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml index dbaf863ae4..6a705107fe 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml index 53097bb236..52871422b1 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:17 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml index 8c3a199e3a..4df3f42891 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml index 6c97aa9d81..4f95ee2e34 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/sdk/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml index 24ffccc296..09bb65a0cf 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/sdk/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth.yaml index 0171513b43..ea17c7d5b0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_smooth.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_smooth.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml index ccd05990b4..1726804d29 100644 --- a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:53 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml index a7be6a954d..9b2e520fb5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:53 2021 epsilon: 2.5e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml index 22af7a5357..4f21995ed5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:53 2021 epsilon: 2e-08 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml index d3cfee2672..c02f9a31dd 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:18 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:53 2021 epsilon: 2.5e-09 +skip_tests: gpu prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml index 8dc5a53716..7eab70a542 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:54 2021 epsilon: 2.5e-09 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml index bbd2e30335..8274c80cdc 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:54 2021 epsilon: 2.5e-09 prerequisites: ! | atom full @@ -8,7 +8,7 @@ prerequisites: ! | kspace pppm/disp/tip4p pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-mie_cut.yaml b/unittest/force-styles/tests/mol-pair-mie_cut.yaml index 286d201e38..ec36aa2349 100644 --- a/unittest/force-styles/tests/mol-pair-mie_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-mie_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-morse.yaml b/unittest/force-styles/tests/mol-pair-morse.yaml index 61a66d8ac5..12a2ab2132 100644 --- a/unittest/force-styles/tests/mol-pair-morse.yaml +++ b/unittest/force-styles/tests/mol-pair-morse.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:27:01 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml index 86d749ba25..a4264cef44 100644 --- a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml +++ b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Mar 2021 -date_generated: Fri Apr 2 15:27:01 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-14 prerequisites: ! | atom full @@ -9,22 +9,17 @@ pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse/smooth/linear 8.0 -pair_coeff: ! | - 1 1 0.0202798941614106 2.78203488021395 2.725417159299 - 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 - 1 3 0.0202934330695928 2.43948720203264 3.10711749999622 - 1 4 0.0175731334238374 2.48316585521317 3.05258880102438 - 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 - 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 - 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 - 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 - 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 - 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 - 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 - 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 - 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 - 4 5 0.0152259201379927 2.24227873774009 3.37976131582396 - 5 5 0.0152259201379927 2.24227873774009 3.37976131582396 +pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 + 3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 + \n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 + 2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 + \n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 + 14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 + \n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 + 2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 + \n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 + 2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 + \n" extract: ! | d0 2 r0 2 diff --git a/unittest/force-styles/tests/mol-pair-morse_soft.yaml b/unittest/force-styles/tests/mol-pair-morse_soft.yaml index d57e3a155f..2c385f7a80 100644 --- a/unittest/force-styles/tests/mol-pair-morse_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-morse_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-nm_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut.yaml index b05678514d..861a92dbdd 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml index 0161426c61..1e8330ec06 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml index e8739a7340..fc190d1aea 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:19 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:55 2021 epsilon: 7.5e-13 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml index 128309d349..1c796c067a 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair nm/cut/coul/long diff --git a/unittest/force-styles/tests/mol-pair-python_hybrid.yaml b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml index 189a321fe9..663e3efa2d 100644 --- a/unittest/force-styles/tests/mol-pair-python_hybrid.yaml +++ b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-python_lj.yaml b/unittest/force-styles/tests/mol-pair-python_lj.yaml index 614741a0a2..ac4fcd9207 100644 --- a/unittest/force-styles/tests/mol-pair-python_lj.yaml +++ b/unittest/force-styles/tests/mol-pair-python_lj.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-soft.yaml b/unittest/force-styles/tests/mol-pair-soft.yaml index 7a8a5322ee..b9c049cc18 100644 --- a/unittest/force-styles/tests/mol-pair-soft.yaml +++ b/unittest/force-styles/tests/mol-pair-soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-table.yaml b/unittest/force-styles/tests/mol-pair-table.yaml index 8d70bac4ab..2d0ff80bd3 100644 --- a/unittest/force-styles/tests/mol-pair-table.yaml +++ b/unittest/force-styles/tests/mol-pair-table.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml index aeaa129089..8174c5b905 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 -epsilon: 5e-14 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 +epsilon: 7.5e-13 prerequisites: ! | atom full pair tip4p/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml index 16e07643fb..d09ccd2a68 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 2.5e-13 prerequisites: ! | atom full pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml index 8e66ab0968..88a80c7e19 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 1e-13 prerequisites: ! | atom full @@ -9,7 +9,7 @@ prerequisites: ! | pair lj/cut pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml index 26e60777d2..1417873385 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -1,13 +1,13 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 2.5e-13 prerequisites: ! | atom full pair tip4p/long pre_commands: ! | variable newton_pair delete - variable newton_pair index on + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" post_commands: ! | pair_modify mix arithmetic pair_modify table 16 diff --git a/unittest/force-styles/tests/mol-pair-ufm.yaml b/unittest/force-styles/tests/mol-pair-ufm.yaml index 494f1cb5b7..e94703032c 100644 --- a/unittest/force-styles/tests/mol-pair-ufm.yaml +++ b/unittest/force-styles/tests/mol-pair-ufm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-wf_cut.yaml b/unittest/force-styles/tests/mol-pair-wf_cut.yaml index 359c6d7006..0b689fd219 100644 --- a/unittest/force-styles/tests/mol-pair-wf_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-wf_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Thu Jan 28 03:47:32 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-yukawa.yaml b/unittest/force-styles/tests/mol-pair-yukawa.yaml index 209afc79bd..9a0882a1ce 100644 --- a/unittest/force-styles/tests/mol-pair-yukawa.yaml +++ b/unittest/force-styles/tests/mol-pair-yukawa.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 5e-14 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-zbl.yaml b/unittest/force-styles/tests/mol-pair-zbl.yaml index 465ae3059e..113072816e 100644 --- a/unittest/force-styles/tests/mol-pair-zbl.yaml +++ b/unittest/force-styles/tests/mol-pair-zbl.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:20 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 1e-12 prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-zero.yaml b/unittest/force-styles/tests/mol-pair-zero.yaml index d243cab958..04bffa3b05 100644 --- a/unittest/force-styles/tests/mol-pair-zero.yaml +++ b/unittest/force-styles/tests/mol-pair-zero.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Aug 2020 -date_generated: Tue Sep 15 09:44:21 202 +lammps_version: 10 Feb 2021 +date_generated: Fri Feb 26 23:08:57 2021 epsilon: 1e-14 prerequisites: ! | atom full diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 8166a5d1f0..8a031fe308 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -40,11 +40,7 @@ #elif defined(__GNUC__) #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9)) #pragma GCC optimize("no-var-tracking-assignments", "O0") -#else -#pragma GCC optimize("no-var-tracking-assignments") #endif -#else -#define _do_nothing #endif #endif diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 46c6b7dfa7..5161eece3e 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -15,6 +15,8 @@ #include "../testing/systems/melt.h" #include "../testing/utils.h" #include "fmt/format.h" +#include "output.h" +#include "thermo.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -24,7 +26,7 @@ using ::testing::Eq; char *BINARY2TXT_BINARY = nullptr; -bool verbose = false; +bool verbose = false; class DumpAtomTest : public MeltTest { std::string dump_style = "atom"; @@ -46,7 +48,14 @@ public: command(fmt::format("dump_modify id {}", dump_modify_options)); } - command(fmt::format("run {}", ntimesteps)); + command(fmt::format("run {} post no", ntimesteps)); + END_HIDE_OUTPUT(); + } + + void continue_dump(int ntimesteps) + { + BEGIN_HIDE_OUTPUT(); + command(fmt::format("run {} pre no post no", ntimesteps)); END_HIDE_OUTPUT(); } @@ -62,7 +71,7 @@ public: command(fmt::format("dump_modify id1 {}", dump_modify_options)); } - command(fmt::format("run {}", ntimesteps)); + command(fmt::format("run {} post no", ntimesteps)); END_HIDE_OUTPUT(); } @@ -446,13 +455,16 @@ TEST_F(DumpAtomTest, binary_triclinic_with_image_run0) delete_file(converted_file); } -TEST_F(DumpAtomTest, run1) +TEST_F(DumpAtomTest, run1plus1) { - auto dump_file = "dump_run1.melt"; + auto dump_file = "dump_run1plus1.melt"; generate_dump(dump_file, "", 1); ASSERT_FILE_EXISTS(dump_file); ASSERT_EQ(count_lines(dump_file), 82); + continue_dump(1); + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 123); delete_file(dump_file); } @@ -466,6 +478,34 @@ TEST_F(DumpAtomTest, run2) delete_file(dump_file); } +TEST_F(DumpAtomTest, rerun) +{ + auto dump_file = "dump_rerun.melt"; + HIDE_OUTPUT([&] { + command("fix 1 all nve"); + }); + generate_dump(dump_file, "format line \"%d %d %20.15g %20.15g %20.15g\"", 1); + double pe_1, pe_2, pe_rerun; + lmp->output->thermo->evaluate_keyword("pe", &pe_1); + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 82); + continue_dump(1); + lmp->output->thermo->evaluate_keyword("pe", &pe_2); + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 123); + HIDE_OUTPUT([&] { + command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file)); + }); + lmp->output->thermo->evaluate_keyword("pe", &pe_rerun); + ASSERT_DOUBLE_EQ(pe_1, pe_rerun); + HIDE_OUTPUT([&] { + command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file)); + }); + lmp->output->thermo->evaluate_keyword("pe", &pe_rerun); + ASSERT_DOUBLE_EQ(pe_2, pe_rerun); + delete_file(dump_file); +} + TEST_F(DumpAtomTest, multi_file_run1) { auto dump_file = "dump_run1_*.melt"; diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index b90d77e966..f8a55bb2fb 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -15,6 +15,8 @@ #include "../testing/systems/melt.h" #include "../testing/utils.h" #include "fmt/format.h" +#include "output.h" +#include "thermo.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -22,7 +24,7 @@ using ::testing::Eq; char *BINARY2TXT_BINARY = nullptr; -bool verbose = false; +bool verbose = false; class DumpCustomTest : public MeltTest { std::string dump_style = "custom"; @@ -45,7 +47,14 @@ public: command(fmt::format("dump_modify id {}", dump_modify_options)); } - command(fmt::format("run {}", ntimesteps)); + command(fmt::format("run {} post no", ntimesteps)); + END_HIDE_OUTPUT(); + } + + void continue_dump(int ntimesteps) + { + BEGIN_HIDE_OUTPUT(); + command(fmt::format("run {} pre no post no", ntimesteps)); END_HIDE_OUTPUT(); } @@ -62,7 +71,7 @@ public: command(fmt::format("dump_modify id1 {}", dump_modify_options)); } - command(fmt::format("run {}", ntimesteps)); + command(fmt::format("run {} post no", ntimesteps)); END_HIDE_OUTPUT(); } @@ -262,6 +271,64 @@ TEST_F(DumpCustomTest, with_variable_run1) delete_file(dump_file); } +TEST_F(DumpCustomTest, run1plus1) +{ + auto dump_file = "dump_custom_run1plus1.melt"; + auto fields = "id type x y z"; + + generate_dump(dump_file, fields, "units yes", 1); + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 84); + continue_dump(1); + ASSERT_FILE_EXISTS(dump_file); + lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 125); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, run2) +{ + auto dump_file = "dump_custom_run2.melt"; + auto fields = "id type x y z"; + generate_dump(dump_file, fields, "", 2); + + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 123); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, rerun) +{ + auto dump_file = "dump_rerun.melt"; + auto fields = "id type xs ys zs"; + + HIDE_OUTPUT([&] { + command("fix 1 all nve"); + }); + generate_dump(dump_file, fields, "format float %20.15g", 1); + double pe_1, pe_2, pe_rerun; + lmp->output->thermo->evaluate_keyword("pe", &pe_1); + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 82); + continue_dump(1); + lmp->output->thermo->evaluate_keyword("pe", &pe_2); + ASSERT_FILE_EXISTS(dump_file); + ASSERT_EQ(count_lines(dump_file), 123); + HIDE_OUTPUT([&] { + command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file)); + }); + lmp->output->thermo->evaluate_keyword("pe", &pe_rerun); + ASSERT_DOUBLE_EQ(pe_1, pe_rerun); + HIDE_OUTPUT([&] { + command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file)); + }); + lmp->output->thermo->evaluate_keyword("pe", &pe_rerun); + ASSERT_DOUBLE_EQ(pe_2, pe_rerun); + delete_file(dump_file); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index 1e3d96d6d7..c25d1d49fe 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -28,6 +28,7 @@ #include "potential_file_reader.h" #include "gmock/gmock.h" #include "gtest/gtest.h" + #include "../testing/core.h" #include @@ -42,18 +43,20 @@ using utils::split_words; // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -const int LAMMPS_NS::PairSW::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE; -const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE; +#if __cplusplus < 201703L +constexpr int LAMMPS_NS::PairSW::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairComb::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairGW::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE; +constexpr int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE; +#endif class PotentialFileReaderTest : public LAMMPSTest { }; @@ -257,6 +260,67 @@ TEST_F(PotentialFileReaderTest, UnitConvert) delete reader; } +class OpenPotentialTest : public LAMMPSTest { +}; + +// open for native units +TEST_F(OpenPotentialTest, Sw_native) +{ + int convert_flag = utils::get_supported_conversions(utils::ENERGY); + BEGIN_CAPTURE_OUTPUT(); + command("units metal"); + FILE *fp = utils::open_potential("Si.sw", lmp, &convert_flag); + auto text = END_CAPTURE_OUTPUT(); + double conv = utils::get_conversion_factor(utils::ENERGY, convert_flag); + + ASSERT_NE(fp, nullptr); + ASSERT_DOUBLE_EQ(conv, 1.0); + fclose(fp); +} + +// open with supported conversion enabled +TEST_F(OpenPotentialTest, Sw_conv) +{ + int convert_flag = utils::get_supported_conversions(utils::ENERGY); + ASSERT_EQ(convert_flag, utils::METAL2REAL | utils::REAL2METAL); + BEGIN_HIDE_OUTPUT(); + command("units real"); + FILE *fp = utils::open_potential("Si.sw", lmp, &convert_flag); + auto text = END_CAPTURE_OUTPUT(); + double conv = utils::get_conversion_factor(utils::ENERGY, convert_flag); + + ASSERT_NE(fp, nullptr); + ASSERT_EQ(convert_flag, utils::METAL2REAL); + ASSERT_DOUBLE_EQ(conv, 23.060549); + fclose(fp); +} + +// open with conversion disabled +TEST_F(OpenPotentialTest, Sw_noconv) +{ + BEGIN_HIDE_OUTPUT(); + command("units real"); + END_HIDE_OUTPUT(); + TEST_FAILURE(".*potential.*requires metal units but real.*", + utils::open_potential("Si.sw", lmp, nullptr);); + BEGIN_HIDE_OUTPUT(); + command("units lj"); + END_HIDE_OUTPUT(); + int convert_flag = utils::get_supported_conversions(utils::UNKNOWN); + ASSERT_EQ(convert_flag, utils::NOCONVERT); +} + +// open non-existing potential +TEST_F(OpenPotentialTest, No_file) +{ + int convert_flag = utils::get_supported_conversions(utils::ENERGY); + BEGIN_HIDE_OUTPUT(); + command("units metal"); + FILE *fp = utils::open_potential("Unknown.sw", lmp, &convert_flag); + END_HIDE_OUTPUT(); + ASSERT_EQ(fp,nullptr); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt index d1db17c941..b51d6e340a 100644 --- a/unittest/python/CMakeLists.txt +++ b/unittest/python/CMakeLists.txt @@ -28,6 +28,7 @@ endif() if(Python_EXECUTABLE) # prepare to augment the environment so that the LAMMPS python module and the shared library is found. set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}) + list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") if(APPLE) list(APPEND PYTHON_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${CMAKE_BINARY_DIR}:$ENV{DYLD_LIBRARY_PATH};LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt") else() diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index 3661feb8a0..f3526d6d4b 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -1,6 +1,17 @@ import sys,os,unittest -from lammps import lammps, LMP_VAR_ATOM +from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR + +has_manybody=False +try: + machine=None + if 'LAMMPS_MACHINE_NAME' in os.environ: + machine=os.environ['LAMMPS_MACHINE_NAME'] + lmp=lammps(name=machine) + has_manybody = lmp.has_style("pair","sw") + lmp.close() +except: + pass class PythonCommand(unittest.TestCase): @@ -85,36 +96,35 @@ create_atoms 1 single & natoms = self.lmp.get_natoms() self.assertEqual(natoms,2) - def testNeighborList(self): - self.lmp.command("units lj") - self.lmp.command("atom_style atomic") - self.lmp.command("atom_modify map array") - self.lmp.command("boundary f f f") - self.lmp.command("region box block 0 2 0 2 0 2") - self.lmp.command("create_box 1 box") - - x = [ - 1.0, 1.0, 1.0, - 1.0, 1.0, 1.5 - ] + def testNeighborListSimple(self): + self.lmp.commands_string(""" + units lj + atom_style atomic + atom_modify map array + boundary f f f + region box block 0 2 0 2 0 2 + create_box 1 box""") + x = [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.5 ] types = [1, 1] self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 2) - self.lmp.command("mass 1 1.0") - self.lmp.command("velocity all create 3.0 87287") - self.lmp.command("pair_style lj/cut 2.5") - self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5") - self.lmp.command("neighbor 0.1 bin") - self.lmp.command("neigh_modify every 20 delay 0 check no") + self.lmp.commands_string(""" + mass 1 1.0 + velocity all create 3.0 87287 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + neighbor 0.1 bin + neigh_modify every 20 delay 0 check no + run 0 post no""") - self.lmp.command("run 0") - - self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0) - nlist = self.lmp.get_neighlist(0) + idx = self.lmp.find_pair_neighlist("lj/cut") + self.assertNotEqual(idx, -1) + self.assertEqual(self.lmp.find_pair_neighlist("morse"), -1) + nlist = self.lmp.get_neighlist(idx) self.assertEqual(len(nlist), 2) atom_i, numneigh_i, neighbors_i = nlist[0] atom_j, numneigh_j, _ = nlist[1] @@ -127,6 +137,193 @@ create_atoms 1 single & self.assertEqual(1, neighbors_i[0]) + def testNeighborListHalf(self): + self.lmp.commands_string(""" + boundary f f f + units real + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style lj/cut 4.0 + pair_coeff 1 1 0.2 2.0 + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),0) + nlist = self.lmp.get_neighlist(0) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(num,nlocal-1-i) + + # look up neighbor list by atom index + num, neighs = nlist.find(2) + self.assertEqual(num,4) + self.assertIsNotNone(neighs,None) + # this one will fail + num, neighs = nlist.find(10) + self.assertEqual(num,-1) + self.assertIsNone(neighs,None) + + @unittest.skipIf(not has_manybody,"Full neighbor list test for manybody potential") + def testNeighborListFull(self): + self.lmp.commands_string(""" + boundary f f f + units metal + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style sw + pair_coeff * * Si.sw Si + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + self.assertEqual(self.lmp.find_pair_neighlist("sw"),0) + nlist = self.lmp.get_neighlist(0) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(num,nlocal-1) + + @unittest.skipIf(not has_manybody,"Hybrid neighbor list test for manybody potential") + def testNeighborListHybrid(self): + self.lmp.commands_string(""" + boundary f f f + units metal + region box block -5 5 -5 5 -5 5 + create_box 2 box + mass * 1.0 + pair_style hybrid/overlay morse 4.0 lj/cut 4.0 lj/cut 4.0 sw + pair_coeff * * sw Si.sw Si NULL + pair_coeff 1 2 morse 0.2 2.0 2.0 + pair_coeff 2 2 lj/cut 1 0.1 2.0 + pair_coeff * * lj/cut 2 0.01 2.0 + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 2, 2, 2] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + # valid and invalid lookups + self.assertNotEqual(self.lmp.find_pair_neighlist("sw"),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("morse"),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=1),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=2),-1) + self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),-1) + self.assertEqual(self.lmp.find_pair_neighlist("hybrid/overlay"),-1) + self.assertNotEqual(self.lmp.get_neighlist(4).size,0) + self.assertEqual(self.lmp.get_neighlist(5).size,-1) + + # full neighbor list for 4 type 1 atoms + # all have 3 type 1 atom neighbors + nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("sw")) + self.assertEqual(nlist.size, 4) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(num,3) + + # half neighbor list for all pairs between type 1 and type 2 + # 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors + nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("morse")) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + if (i < 4): self.assertEqual(num,3) + else: self.assertEqual(num,0) + + # half neighbor list between type 2 atoms only + # 3 pairs with 2, 1, 0 neighbors + nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=1)) + self.assertEqual(nlist.size, 3) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(num,2-i) + + # half neighbor list between all pairs. same as simple lj/cut case + nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=2)) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(num,nlocal-1-i) + + def testNeighborListCompute(self): + self.lmp.commands_string(""" + boundary f f f + units real + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style lj/cut 4.0 + pair_coeff 1 1 0.2 2.0 + compute dist all pair/local dist + fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector + thermo_style custom f_dist[*] + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + # check compute data from histogram summary + nhisto = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=0) + nskip = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=1) + minval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=2) + maxval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=3) + # 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 + self.assertEqual(nhisto,21) + self.assertEqual(nskip,0) + self.assertEqual(minval,1.0) + self.assertEqual(maxval,2.1) + + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1) + self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1) + self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1) + self.assertEqual(self.lmp.find_fix_neighlist("dist"),-1) + + # the compute has a half neighbor list + nlist = self.lmp.get_neighlist(self.lmp.find_compute_neighlist("dist")) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, num, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(num,nlocal-1-i) + def test_extract_box_non_periodic(self): self.lmp.command("boundary f f f") self.lmp.command("region box block 0 2 0 2 0 2") diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index 9f1d5f12c8..dc121691ab 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -4,6 +4,17 @@ from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL, \ LMP_VAR_ATOM from ctypes import c_void_p +has_manybody=False +try: + machine=None + if 'LAMMPS_MACHINE_NAME' in os.environ: + machine=os.environ['LAMMPS_MACHINE_NAME'] + lmp=lammps(name=machine) + has_manybody = lmp.has_style("pair","sw") + lmp.close() +except: + pass + try: import numpy NUMPY_INSTALLED = True @@ -137,36 +148,34 @@ class PythonNumpy(unittest.TestCase): self.assertTrue((x[1] == (1.0, 1.0, 1.5)).all()) self.assertEqual(len(v), 2) - def testNeighborList(self): - self.lmp.command("units lj") - self.lmp.command("atom_style atomic") - self.lmp.command("atom_modify map array") - self.lmp.command("boundary f f f") - self.lmp.command("region box block 0 2 0 2 0 2") - self.lmp.command("create_box 1 box") - - x = [ - 1.0, 1.0, 1.0, - 1.0, 1.0, 1.5 - ] + def testNeighborListSimple(self): + self.lmp.commands_string(""" + units lj + atom_style atomic + atom_modify map array + boundary f f f + region box block 0 2 0 2 0 2 + create_box 1 box""") + x = [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.5 ] types = [1, 1] self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2) nlocal = self.lmp.extract_global("nlocal") self.assertEqual(nlocal, 2) - self.lmp.command("mass 1 1.0") - self.lmp.command("velocity all create 3.0 87287") - self.lmp.command("pair_style lj/cut 2.5") - self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5") - self.lmp.command("neighbor 0.1 bin") - self.lmp.command("neigh_modify every 20 delay 0 check no") + self.lmp.commands_string(""" + mass 1 1.0 + velocity all create 3.0 87287 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + neighbor 0.1 bin + neigh_modify every 20 delay 0 check no + run 0 post no""") - self.lmp.command("run 0") - - self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0) - nlist = self.lmp.numpy.get_neighlist(0) + idx = self.lmp.find_pair_neighlist("lj/cut") + self.assertNotEqual(idx, -1) + nlist = self.lmp.numpy.get_neighlist(idx) self.assertEqual(len(nlist), 2) atom_i, neighbors_i = nlist[0] atom_j, neighbors_j = nlist[1] @@ -180,6 +189,192 @@ class PythonNumpy(unittest.TestCase): self.assertIn(1, neighbors_i) self.assertNotIn(0, neighbors_j) + def testNeighborListHalf(self): + self.lmp.commands_string(""" + boundary f f f + units real + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style lj/cut 4.0 + pair_coeff 1 1 0.2 2.0 + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),0) + nlist = self.lmp.numpy.get_neighlist(0) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(neighs.size,nlocal-1-i) + + # look up neighbor list by atom index + neighs = nlist.find(2) + self.assertEqual(neighs.size,4) + self.assertIsNotNone(neighs,None) + # this one will fail + neighs = nlist.find(10) + self.assertIsNone(neighs,None) + + @unittest.skipIf(not has_manybody,"Full neighbor list test for manybody potential") + def testNeighborListFull(self): + self.lmp.commands_string(""" + boundary f f f + units metal + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style sw + pair_coeff * * Si.sw Si + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + self.assertEqual(self.lmp.find_pair_neighlist("sw"),0) + nlist = self.lmp.numpy.get_neighlist(0) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(neighs.size,nlocal-1) + + @unittest.skipIf(not has_manybody,"Hybrid neighbor list test for manybody potential") + def testNeighborListHybrid(self): + self.lmp.commands_string(""" + boundary f f f + units metal + region box block -5 5 -5 5 -5 5 + create_box 2 box + mass * 1.0 + pair_style hybrid/overlay morse 4.0 lj/cut 4.0 lj/cut 4.0 sw + pair_coeff * * sw Si.sw Si NULL + pair_coeff 1 2 morse 0.2 2.0 2.0 + pair_coeff 2 2 lj/cut 1 0.1 2.0 + pair_coeff * * lj/cut 2 0.01 2.0 + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 2, 2, 2] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + + # valid and invalid lookups + self.assertNotEqual(self.lmp.find_pair_neighlist("sw"),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("morse"),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=1),-1) + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=2),-1) + self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),-1) + self.assertEqual(self.lmp.find_pair_neighlist("hybrid/overlay"),-1) + self.assertNotEqual(self.lmp.numpy.get_neighlist(4).size,0) + self.assertEqual(self.lmp.numpy.get_neighlist(5).size,-1) + + # full neighbor list for 4 type 1 atoms + # all have 3 type 1 atom neighbors + nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("sw")) + self.assertEqual(nlist.size, 4) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(neighs.size,3) + + # half neighbor list for all pairs between type 1 and type 2 + # 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors + nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("morse")) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + if (i < 4): self.assertEqual(neighs.size,3) + else: self.assertEqual(neighs.size,0) + + # half neighbor list between type 2 atoms only + # 3 pairs with 2, 1, 0 neighbors + nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=1)) + self.assertEqual(nlist.size, 3) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(neighs.size,2-i) + + # half neighbor list between all pairs. same as simple lj/cut case + nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=2)) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(neighs.size,nlocal-1-i) + + def testNeighborListCompute(self): + self.lmp.commands_string(""" + boundary f f f + units real + region box block -5 5 -5 5 -5 5 + create_box 1 box + mass 1 1.0 + pair_style lj/cut 4.0 + pair_coeff 1 1 0.2 2.0 + compute dist all pair/local dist + fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector + thermo_style custom f_dist[*] + """) + x = [ 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, + 0.0, 0.0, 1.0 ] + tags = [1, 2, 3, 4, 5, 6, 7] + types = [1, 1, 1, 1, 1, 1, 1] + + self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7) + nlocal = self.lmp.extract_global("nlocal") + self.assertEqual(nlocal, 7) + + self.lmp.command("run 0 post no") + # check compute data from histogram summary + nhisto = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=0) + nskip = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=1) + minval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=2) + maxval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=3) + # 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 + self.assertEqual(nhisto,21) + self.assertEqual(nskip,0) + self.assertEqual(minval,1.0) + self.assertEqual(maxval,2.1) + + self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1) + self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1) + self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1) + self.assertEqual(self.lmp.find_fix_neighlist("dist"),-1) + + # the compute has a half neighbor list + nlist = self.lmp.numpy.get_neighlist(self.lmp.find_compute_neighlist("dist")) + self.assertEqual(nlist.size, 7) + for i in range(0,nlist.size): + idx, neighs = nlist.get(i) + self.assertEqual(idx,i) + self.assertEqual(neighs.size,nlocal-1-i) + def test_extract_variable_equalstyle(self): self.lmp.command("variable a equal 100") a = self.lmp.numpy.extract_variable("a") diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index 69ec7a55d2..ec097abf62 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -43,6 +43,18 @@ TEST(Tokenizer, two_words) ASSERT_EQ(t.count(), 2); } +TEST(Tokenizer, skip) +{ + Tokenizer t("test word", " "); + ASSERT_TRUE(t.has_next()); + t.skip(); + ASSERT_TRUE(t.has_next()); + t.skip(1); + ASSERT_FALSE(t.has_next()); + ASSERT_EQ(t.count(), 2); + ASSERT_THROW(t.skip(), TokenizerException); +} + TEST(Tokenizer, prefix_separators) { Tokenizer t(" test word", " "); @@ -63,6 +75,18 @@ TEST(Tokenizer, iterate_words) ASSERT_EQ(t.count(), 2); } +TEST(Tokenizer, copy_constructor) +{ + Tokenizer t(" test word ", " "); + ASSERT_THAT(t.next(), Eq("test")); + ASSERT_THAT(t.next(), Eq("word")); + ASSERT_EQ(t.count(), 2); + Tokenizer u(t); + ASSERT_THAT(u.next(), Eq("test")); + ASSERT_THAT(u.next(), Eq("word")); + ASSERT_EQ(u.count(), 2); +} + TEST(Tokenizer, no_separator_path) { Tokenizer t("one", ":"); @@ -139,6 +163,26 @@ TEST(ValueTokenizer, empty_string) ASSERT_FALSE(values.has_next()); } +TEST(ValueTokenizer, two_words) +{ + ValueTokenizer t("test word", " "); + ASSERT_THAT(t.next_string(), Eq("test")); + ASSERT_THAT(t.next_string(), Eq("word")); + ASSERT_THROW(t.next_string(), TokenizerException); +} + +TEST(ValueTokenizer, skip) +{ + ValueTokenizer t("test word", " "); + ASSERT_TRUE(t.has_next()); + t.skip(); + ASSERT_TRUE(t.has_next()); + t.skip(1); + ASSERT_FALSE(t.has_next()); + ASSERT_EQ(t.count(), 2); + ASSERT_THROW(t.skip(), TokenizerException); +} + TEST(ValueTokenizer, bad_integer) { ValueTokenizer values("f10"); diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 81dda11615..0c6e38e342 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -331,6 +331,11 @@ TEST(Utils, valid_id7) ASSERT_TRUE(utils::is_id("___")); } +TEST(Utils, empty_id) +{ + ASSERT_FALSE(utils::is_id("")); +} + TEST(Utils, invalid_id1) { ASSERT_FALSE(utils::is_id("+abc")); @@ -780,6 +785,11 @@ TEST(Utils, unit_conversion) ASSERT_DOUBLE_EQ(factor, 1.0 / 23.060549); } +TEST(Utils, timespec2seconds_off) +{ + ASSERT_DOUBLE_EQ(utils::timespec2seconds("off"), -1.0); +} + TEST(Utils, timespec2seconds_ss) { ASSERT_DOUBLE_EQ(utils::timespec2seconds("45"), 45.0); @@ -795,6 +805,11 @@ TEST(Utils, timespec2seconds_hhmmss) ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:10:45"), 7845.0); } +TEST(Utils, timespec2seconds_invalid) +{ + ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:aa:45"), -1.0); +} + TEST(Utils, date2num) { ASSERT_EQ(utils::date2num("1Jan05"), 20050101); @@ -810,3 +825,32 @@ TEST(Utils, date2num) ASSERT_EQ(utils::date2num("30November 02"), 20021130); ASSERT_EQ(utils::date2num("31December100"), 1001231); } + +static int compare(int a, int b, void *) +{ + if (a < b) + return -1; + else if (a > b) + return 1; + else + return 0; +} + +TEST(Utils, merge_sort) +{ + int data[] = {773, 405, 490, 830, 632, 96, 428, 728, 912, 840, 878, 745, 213, 219, 249, 380, + 894, 758, 575, 690, 61, 849, 19, 577, 338, 569, 898, 873, 448, 940, 431, 780, + 472, 289, 65, 491, 641, 37, 367, 33, 407, 854, 594, 611, 845, 136, 107, 592, + 275, 865, 158, 626, 399, 703, 686, 734, 188, 559, 781, 558, 737, 281, 638, 664, + 533, 529, 62, 969, 595, 661, 837, 463, 624, 568, 615, 936, 206, 637, 91, 694, + 214, 872, 468, 66, 775, 949, 486, 576, 255, 961, 480, 138, 177, 509, 333, 705, + 10, 375, 321, 952, 210, 111, 475, 268, 708, 864, 244, 121, 988, 540, 942, 682, + 750, 473, 478, 714, 955, 911, 482, 384, 144, 757, 697, 791, 420, 605, 447, 320}; + + const int num = sizeof(data) / sizeof(int); + utils::merge_sort(data, num, nullptr, &compare); + bool sorted = true; + for (int i = 1; i < num; ++i) + if (data[i - 1] > data[i]) sorted = false; + ASSERT_TRUE(sorted); +}