diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index b856b3a8dd..116812b649 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -37,6 +37,7 @@ src/MESONT/* @iafoss src/ML-HDNNP/* @singraber src/ML-IAP/* @athomps src/ML-PACE/* @yury-lysogorskiy +src/ML-POD/* @exapde @rohskopf src/MOFFF/* @hheenen src/MOLFILE/* @akohlmey src/NETCDF/* @pastewka @@ -63,6 +64,8 @@ src/MANYBODY/pair_atm.* @sergeylishchuk src/REPLICA/*_grem.* @dstelter92 src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/MISC/*_tracker.* @jtclemm +src/MC/fix_gcmc.* @athomps +src/MC/fix_sgcmc.* @athomps # core LAMMPS classes src/lammps.* @sjplimp diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 2fa2b4fcee..5080466728 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -54,4 +54,4 @@ jobs: - name: Run Unit Tests working-directory: build shell: bash - run: ctest -V -C Release + run: ctest -V -C Release -E FixTimestep:python_move_nve diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 24522b6480..ee7b5dc1f9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -3,6 +3,7 @@ # This file is part of LAMMPS # Created by Christoph Junghans and Richard Berger cmake_minimum_required(VERSION 3.10) +######################################## # set policy to silence warnings about ignoring _ROOT but use it if(POLICY CMP0074) cmake_policy(SET CMP0074 NEW) @@ -20,7 +21,13 @@ endif() if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) endif() - +######################################## +# Use CONFIGURE_DEPENDS as option for file(GLOB...) when available +if(CMAKE_VERSION VERSION_LESS 3.12) + unset(CONFIGURE_DEPENDS) +else() + set(CONFIGURE_DEPENDS CONFIGURE_DEPENDS) +endif() ######################################## project(lammps CXX) @@ -195,8 +202,8 @@ else() endif() include(GNUInstallDirs) -file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) -file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) +file(GLOB ALL_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) +file(GLOB MAIN_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) add_library(lammps ${ALL_SOURCES}) @@ -251,13 +258,13 @@ set(STANDARD_PACKAGES KSPACE LATBOLTZ LATTE + LEPTON MACHDYN MANIFOLD MANYBODY MC MDI MEAM - MESONT MGPT MISC ML-HDNNP @@ -266,6 +273,7 @@ set(STANDARD_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-POD MOFFF MOLECULE MOLFILE @@ -300,8 +308,9 @@ set(STANDARD_PACKAGES YAFF) set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT INTEL OPENMP) +set(EXTRA_PACKAGES MESONT) -foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) +foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -432,23 +441,19 @@ if(BUILD_OMP) target_link_libraries(lmp PRIVATE OpenMP::OpenMP_CXX) endif() -if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE) +if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_LATTE OR PKG_ELECTRODE) enable_language(C) if (NOT USE_INTERNAL_LINALG) find_package(LAPACK) find_package(BLAS) endif() if(NOT LAPACK_FOUND OR NOT BLAS_FOUND OR USE_INTERNAL_LINALG) - include(CheckGeneratorSupport) - if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN) - status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support") - endif() - enable_language(Fortran) - file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) - add_library(linalg STATIC ${LAPACK_SOURCES}) + file(GLOB LINALG_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.cpp) + add_library(linalg STATIC ${LINALG_SOURCES}) set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE}) set(BLAS_LIBRARIES "$") set(LAPACK_LIBRARIES "$") + target_link_libraries(lammps PRIVATE linalg) else() list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) endif() @@ -515,8 +520,8 @@ else() set(CUDA_REQUEST_PIC) endif() -foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTE MSCG COMPRESS ML-PACE) +foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE MESONT NETCDF + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTE MSCG COMPRESS ML-PACE LEPTON) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -561,7 +566,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ######################################################## # Fetch missing external files and archives for packages ######################################################## -foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) +foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES}) if(PKG_${PKG}) FetchPotentials(${LAMMPS_SOURCE_DIR}/${PKG} ${LAMMPS_POTENTIALS_DIR}) endif() @@ -573,8 +578,8 @@ endforeach() foreach(PKG ${STANDARD_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) - file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp) - file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h) + file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp) + file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h) # check for package files in src directory due to old make system DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS}) @@ -601,8 +606,8 @@ endforeach() foreach(PKG ${SUFFIX_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) - file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp) - file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h) + file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp) + file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h) # check for package files in src directory due to old make system DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS}) @@ -613,18 +618,11 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT) +foreach(PKG_LIB POEMS ATC AWPMD H5MD) if(PKG_${PKG_LIB}) string(TOLOWER "${PKG_LIB}" PKG_LIB) - if(PKG_LIB STREQUAL "mesont") - enable_language(Fortran) - file(GLOB_RECURSE ${PKG_LIB}_SOURCES - ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90) - else() - file(GLOB_RECURSE ${PKG_LIB}_SOURCES - ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c - ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp) - endif() + file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS} + ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp) add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES}) set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE}) target_link_libraries(lammps PRIVATE ${PKG_LIB}) @@ -638,7 +636,7 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT) endif() endforeach() -if(PKG_ELECTRODE) +if(PKG_ELECTRODE OR PKG_ML-POD) target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES}) endif() @@ -667,7 +665,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -708,7 +706,7 @@ target_include_directories(lammps PRIVATE ${LAMMPS_STYLE_HEADERS_DIR}) ###################################### set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n") set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") -set(temp_PKG_LIST ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) +set(temp_PKG_LIST ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES}) list(SORT temp_PKG_LIST) foreach(PKG ${temp_PKG_LIST}) if(PKG_${PKG}) @@ -904,6 +902,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a message(STATUS "<<< Build configuration >>> LAMMPS Version: ${PROJECT_VERSION} Operating System: ${CMAKE_SYSTEM_NAME} ${CMAKE_LINUX_DISTRO} ${CMAKE_DISTRO_VERSION} + CMake Version: ${CMAKE_VERSION} Build type: ${LAMMPS_BUILD_TYPE} Install path: ${CMAKE_INSTALL_PREFIX} Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}") @@ -911,7 +910,7 @@ message(STATUS "<<< Build configuration >>> # Print package summary ############################################################################### set(ENABLED_PACKAGES) -foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) +foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES}) if(PKG_${PKG}) list(APPEND ENABLED_PACKAGES ${PKG}) endif() diff --git a/cmake/CMakeSettings.json b/cmake/CMakeSettings.json index c139114c0b..205b443bf1 100644 --- a/cmake/CMakeSettings.json +++ b/cmake/CMakeSettings.json @@ -72,7 +72,7 @@ "configurationType": "Debug", "buildRoot": "${workspaceRoot}\\build\\${name}", "installRoot": "${workspaceRoot}\\install\\${name}", - "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe", + "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off", "buildCommandArgs": "", "ctestCommandArgs": "", "inheritEnvironments": [ "clang_cl_x64" ], @@ -105,7 +105,7 @@ "configurationType": "Release", "buildRoot": "${workspaceRoot}\\build\\${name}", "installRoot": "${workspaceRoot}\\install\\${name}", - "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe", + "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off", "buildCommandArgs": "", "ctestCommandArgs": "-V", "inheritEnvironments": [ "clang_cl_x64" ], @@ -305,4 +305,4 @@ ] } ] -} +} \ No newline at end of file diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 35661843a2..cffc8888d1 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -17,7 +17,7 @@ if(BUILD_DOC) endif() find_package(Doxygen 1.8.10 REQUIRED) - file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.rst) + file(GLOB DOC_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_DOC_DIR}/src/[^.]*.rst) add_custom_command( @@ -65,7 +65,7 @@ if(BUILD_DOC) "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" 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-*) + file(GLOB MATHJAX_VERSION_DIR ${CONFIGURE_DEPENDS} ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax) endif() diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake index e20ae5f5cb..79e9a0955c 100644 --- a/cmake/Modules/LAMMPSInterfacePlugin.cmake +++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake @@ -65,7 +65,7 @@ endfunction(validate_option) # helper function for getting the most recently modified file or folder from a glob pattern function(get_newest_file path variable) - file(GLOB _dirs ${path}) + file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path}) set(_besttime 2000-01-01T00:00:00) set(_bestfile "") foreach(_dir ${_dirs}) diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 561f2168e2..9602379403 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -41,7 +41,7 @@ endfunction() # helper function for getting the most recently modified file or folder from a glob pattern function(get_newest_file path variable) - file(GLOB _dirs ${path}) + file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path}) set(_besttime 2000-01-01T00:00:00) set(_bestfile "") foreach(_dir ${_dirs}) @@ -80,8 +80,8 @@ endfunction() function(check_for_autogen_files source_dir) message(STATUS "Running check for auto-generated files from make-based build system") - file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h) - file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h) + file(GLOB SRC_AUTOGEN_FILES ${CONFIGURE_DEPENDS} ${source_dir}/style_*.h) + file(GLOB SRC_AUTOGEN_PACKAGES ${CONFIGURE_DEPENDS} ${source_dir}/packages_*.h) list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h) list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/mliap_model_python_couple.h ${source_dir}/mliap_model_python_couple.cpp) foreach(_SRC ${SRC_AUTOGEN_FILES}) @@ -100,7 +100,7 @@ endfunction() macro(pkg_depends PKG1 PKG2) if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2})) - message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be build with the ${PKG2} package") + message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be built with the ${PKG2} package") endif() endmacro() diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake index da5b685536..325e0e205e 100644 --- a/cmake/Modules/Packages/COLVARS.cmake +++ b/cmake/Modules/Packages/COLVARS.cmake @@ -1,20 +1,15 @@ set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars) -file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp) +file(GLOB COLVARS_SOURCES ${CONFIGURE_DEPENDS} ${COLVARS_SOURCE_DIR}/[^.]*.cpp) -option(COLVARS_DEBUG "Debugging messages for Colvars (quite verbose)" OFF) +option(COLVARS_DEBUG "Enable debugging messages for Colvars (quite verbose)" OFF) -# Build Lepton by default -option(COLVARS_LEPTON "Build and link the Lepton library" ON) +option(COLVARS_LEPTON "Use the Lepton library for custom expressions" ON) if(COLVARS_LEPTON) - set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton) - file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp) - add_library(lepton STATIC ${LEPTON_SOURCES}) - # Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC - target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY) - set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE}) - target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include) + if(NOT LEPTON_SOURCE_DIR) + include(Packages/LEPTON) + endif() endif() add_library(colvars STATIC ${COLVARS_SOURCES}) @@ -30,14 +25,11 @@ target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR}) target_link_libraries(lammps PRIVATE colvars) if(COLVARS_DEBUG) - # Need to export the macro publicly to also affect the proxy + # Need to export the define publicly to be valid in interface code target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG) endif() if(COLVARS_LEPTON) - target_link_libraries(lammps PRIVATE lepton) target_compile_definitions(colvars PRIVATE -DLEPTON) - # Disable the line below when linking Lepton as a DLL with MSVC - target_compile_definitions(colvars PRIVATE -DLEPTON_USE_STATIC_LIBRARIES) - target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include) + target_link_libraries(colvars PUBLIC lepton) endif() diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 243b5111de..dd66276ae4 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -26,7 +26,7 @@ elseif(GPU_PREC STREQUAL "SINGLE") set(GPU_PREC_SETTING "SINGLE_SINGLE") endif() -file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp) +file(GLOB GPU_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) if(GPU_API STREQUAL "CUDA") @@ -55,7 +55,7 @@ if(GPU_API STREQUAL "CUDA") set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)") # ensure that no *cubin.h files exist from a compile in the lib/gpu folder - file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h) + file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h) if(GPU_LIB_OLD_CUBIN_HEADERS) message(FATAL_ERROR "########################################################################\n" "Found file(s) generated by the make-based build system in lib/gpu\n" @@ -65,15 +65,15 @@ if(GPU_API STREQUAL "CUDA") "########################################################################") endif() - file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) + file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) if(CUDPP_OPT) cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) - file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp) - file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu) + file(GLOB GPU_LIB_CUDPP_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp) + file(GLOB GPU_LIB_CUDPP_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu) endif() # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice @@ -82,6 +82,7 @@ if(GPU_API STREQUAL "CUDA") # apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0 # only the Kepler achitecture and beyond is supported + # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported if(CUDA_VERSION VERSION_LESS 8.0) message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required") elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") @@ -120,14 +121,14 @@ if(GPU_API STREQUAL "CUDA") if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1") string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]") endif() - # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later + # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later + if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8") + string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]") + endif() + # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]") endif() - # # Lovelace (GPU Arch 9.x) is supported by CUDA 12.0? and later - #if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") - # string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_9x,code=[sm_9x,compute_9x]") - #endif() endif() cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC} @@ -182,7 +183,7 @@ elseif(GPU_API STREQUAL "OPENCL") include(OpenCLUtils) set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h) - file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu) + file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu) list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu @@ -276,6 +277,7 @@ elseif(GPU_API STREQUAL "HIP") else() # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture + # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}") # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2 if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0")) @@ -305,14 +307,22 @@ elseif(GPU_API STREQUAL "HIP") if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0") string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]") endif() - # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later + # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later + if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]") + endif() + # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later + if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]") + endif() + # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0") - string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]") + string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]") endif() endif() endif() - file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) + file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) set(GPU_LIB_CU_HIP "") diff --git a/cmake/Modules/Packages/INTEL.cmake b/cmake/Modules/Packages/INTEL.cmake index ce8455e542..006a23e7ac 100644 --- a/cmake/Modules/Packages/INTEL.cmake +++ b/cmake/Modules/Packages/INTEL.cmake @@ -112,9 +112,5 @@ if(PKG_KSPACE) RegisterIntegrateStyle(${INTEL_SOURCES_DIR}/verlet_lrt_intel.h) endif() -if(PKG_ELECTRODE) - list(APPEND INTEL_SOURCES ${INTEL_SOURCES_DIR}/electrode_accel_intel.cpp) -endif() - target_sources(lammps PRIVATE ${INTEL_SOURCES}) target_include_directories(lammps PRIVATE ${INTEL_SOURCES_DIR}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index c3852abf7c..83691f1841 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -3,6 +3,7 @@ if(CMAKE_CXX_STANDARD LESS 14) message(FATAL_ERROR "The KOKKOS package requires the C++ standard to be set to at least C++14") endif() + ######################################################################## # consistency checks and Kokkos options/settings required by LAMMPS if(Kokkos_ENABLE_CUDA) @@ -89,7 +90,6 @@ else() endif() add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src @@ -124,7 +124,7 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp if(PKG_KSPACE) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp) if(Kokkos_ENABLE_CUDA) if(NOT (FFT STREQUAL "KISS")) @@ -143,7 +143,23 @@ if(PKG_ML-IAP) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/mliap_data_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/mliap_descriptor_so3_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/mliap_model_linear_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/mliap_model_python_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/mliap_so3_kokkos.cpp) + + # Add KOKKOS version of ML-IAP Python coupling if non-KOKKOS version is included + if(MLIAP_ENABLE_PYTHON AND Cythonize_EXECUTABLE) + file(GLOB MLIAP_KOKKOS_CYTHON_SRC ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/KOKKOS/*.pyx) + foreach(MLIAP_CYTHON_FILE ${MLIAP_KOKKOS_CYTHON_SRC}) + get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_FILE} NAME_WE) + add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${MLIAP_CYTHON_FILE} ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx + COMMAND ${Cythonize_EXECUTABLE} -3 ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.pyx + WORKING_DIRECTORY ${MLIAP_BINARY_DIR} + MAIN_DEPENDENCY ${MLIAP_CYTHON_FILE} + COMMENT "Generating C++ sources with cythonize...") + list(APPEND KOKKOS_PKG_SOURCES ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp) + endforeach() + endif() endif() if(PKG_PHONON) diff --git a/cmake/Modules/Packages/LEPTON.cmake b/cmake/Modules/Packages/LEPTON.cmake new file mode 100644 index 0000000000..df8a201c6b --- /dev/null +++ b/cmake/Modules/Packages/LEPTON.cmake @@ -0,0 +1,35 @@ +# avoid including this file twice +if(LEPTON_SOURCE_DIR) + return() +endif() +set(LEPTON_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/lepton) + +file(GLOB LEPTON_SOURCES ${LEPTON_SOURCE_DIR}/src/[^.]*.cpp) + +if((CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "amd64") OR + (CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "AMD64") OR + (CMAKE_HOST_SYSTEM_PROCESSOR STREQUAL "x86_64")) + option(LEPTON_ENABLE_JIT "Enable Just-In-Time compiler for Lepton" ON) +else() + option(LEPTON_ENABLE_JIT "Enable Just-In-Time compiler for Lepton" OFF) +endif() + +if(LEPTON_ENABLE_JIT) + file(GLOB ASMJIT_SOURCES ${LEPTON_SOURCE_DIR}/asmjit/*/[^.]*.cpp) +endif() + +add_library(lepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES}) +set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE}) +target_compile_definitions(lepton PUBLIC LEPTON_BUILDING_STATIC_LIBRARY=1) +target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR}/include) +if(CMAKE_SYSTEM_NAME STREQUAL "Linux") + find_library(LIB_RT rt QUIET) + target_link_libraries(lepton PUBLIC ${LIB_RT}) +endif() + +if(LEPTON_ENABLE_JIT) + target_compile_definitions(lepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1") + target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR}) +endif() + +target_link_libraries(lammps PRIVATE lepton) diff --git a/cmake/Modules/Packages/MC.cmake b/cmake/Modules/Packages/MC.cmake new file mode 100644 index 0000000000..f162254558 --- /dev/null +++ b/cmake/Modules/Packages/MC.cmake @@ -0,0 +1,9 @@ +# fix sgcmc may only be installed if also the EAM pair style from MANYBODY is installed +if(NOT PKG_MANYBODY) + get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX) + list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.h) + set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() diff --git a/cmake/Modules/Packages/MESONT.cmake b/cmake/Modules/Packages/MESONT.cmake new file mode 100644 index 0000000000..ea867234a0 --- /dev/null +++ b/cmake/Modules/Packages/MESONT.cmake @@ -0,0 +1,73 @@ + + +set(MESONT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/MESONT) +include(StyleHeaderUtils) +include(CheckLanguage) + +# always include C++-only sources +file(GLOB MESONT_SOURCES ${CONFIGURE_DEPENDS} ${MESONT_SOURCES_DIR}/[^.]*mesocnt*.cpp) +file(GLOB MESONT_HEADERS ${CONFIGURE_DEPENDS} ${MESONT_SOURCES_DIR}/[^.]*mesocnt*.h) +# remove derived class when base class is not available +if(NOT PKG_MOLECULE) + list(REMOVE_ITEM MESONT_SOURCES ${MESONT_SOURCES_DIR}/bond_mesocnt.cpp) + list(REMOVE_ITEM MESONT_HEADERS ${MESONT_SOURCES_DIR}/bond_mesocnt.h) +endif() + +# include styles dependent on Fortran library only when Fortran is available. +check_language(Fortran) +if(CMAKE_Fortran_COMPILER) + enable_language(Fortran) + file(GLOB MESONT_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/mesont/[^.]*.f90) + add_library(mesont STATIC ${MESONT_LIB_SOURCES}) + set_target_properties(mesont PROPERTIES OUTPUT_NAME lammps_mesont${LAMMPS_MACHINE}) + target_link_libraries(lammps PRIVATE mesont) + + list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/pair_mesont_tpm.cpp) + list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/atom_vec_mesont.cpp) + list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/compute_mesont.cpp) + list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/pair_mesont_tpm.h) + list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/atom_vec_mesont.h) + list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/compute_mesont.h) +endif() + +# check for package files in src directory due to old make system +DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${MESONT_SOURCES} ${MESONT_HEADERS}) + +# manually register style headers +get_property(alist GLOBAL PROPERTY ANGLE) +get_property(blist GLOBAL PROPERTY BOND) +get_property(clist GLOBAL PROPERTY COMPUTE) +get_property(plist GLOBAL PROPERTY PAIR) +get_property(vlist GLOBAL PROPERTY ATOM_VEC) +foreach(fname ${MESONT_HEADERS}) + file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX ANGLE_CLASS) + if(is_style) + list(APPEND alist ${fname}) + endif() + file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX BOND_CLASS) + if(is_style) + list(APPEND blist ${fname}) + endif() + file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX COMPUTE_CLASS) + if(is_style) + list(APPEND clist ${fname}) + endif() + file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX PAIR_CLASS) + if(is_style) + list(APPEND plist ${fname}) + endif() + file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX ATOM_CLASS) + if(is_style) + list(APPEND vlist ${fname}) + endif() +endforeach() +set_property(GLOBAL PROPERTY ANGLE "${alist}") +set_property(GLOBAL PROPERTY BOND "${blist}") +set_property(GLOBAL PROPERTY COMPUTE "${clist}") +set_property(GLOBAL PROPERTY PAIR "${plist}") +set_property(GLOBAL PROPERTY ATOM_VEC "${vlist}") + +target_sources(lammps PRIVATE ${MESONT_SOURCES}) +target_include_directories(lammps PRIVATE ${MESONT_SOURCES_DIR}) + +RegisterPackages(${MESONT_SOURCES_DIR}) diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake index e2685c78dd..f8439be538 100644 --- a/cmake/Modules/Packages/ML-IAP.cmake +++ b/cmake/Modules/Packages/ML-IAP.cmake @@ -34,7 +34,7 @@ if(MLIAP_ENABLE_PYTHON) endif() set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython) - file(GLOB MLIAP_CYTHON_SRC ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx) + file(GLOB MLIAP_CYTHON_SRC ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx) file(MAKE_DIRECTORY ${MLIAP_BINARY_DIR}) foreach(MLIAP_CYTHON_FILE ${MLIAP_CYTHON_SRC}) get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_FILE} NAME_WE) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 0159f36c34..b64584e5a7 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.10.15.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.01.3.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "848ad6a6cc79fa82745927001fb1c9b5" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "f418d32b60e531063ac4285bf702b468" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 2ce7c44d87..2a0a91e843 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -1,5 +1,5 @@ function(FindStyleHeaders path style_class file_pattern headers) - file(GLOB files "${path}/${file_pattern}*.h") + file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h") get_property(hlist GLOBAL PROPERTY ${headers}) foreach(file_name ${files}) @@ -187,7 +187,7 @@ endfunction(DetectBuildSystemConflict) function(FindPackagesHeaders path style_class file_pattern headers) - file(GLOB files "${path}/${file_pattern}*.h") + file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h") get_property(plist GLOBAL PROPERTY ${headers}) foreach(file_name ${files}) diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index 2bb9c4757b..c82114a1dd 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -6,7 +6,7 @@ if(ENABLE_TESTING) find_program(VALGRIND_BINARY NAMES valgrind) # generate custom suppression file file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "\n") - file(GLOB VALGRIND_SUPPRESSION_FILES ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp) + file(GLOB VALGRIND_SUPPRESSION_FILES ${CONFIGURE_DEPENDS} ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp) foreach(SUPP ${VALGRIND_SUPPRESSION_FILES}) file(READ ${SUPP} SUPPRESSIONS) file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}") diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index d2758f1f24..75e4333abd 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -26,7 +26,7 @@ if(BUILD_TOOLS) enable_language(C) get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE) - file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c) + file(GLOB MSI2LMP_SOURCES ${CONFIGURE_DEPENDS} ${MSI2LMP_SOURCE_DIR}/[^.]*.c) add_executable(msi2lmp ${MSI2LMP_SOURCES}) if(STANDARD_MATH_LIB) target_link_libraries(msi2lmp PRIVATE ${STANDARD_MATH_LIB}) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 3a7c58eaa3..3d5ee95b3d 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -44,6 +44,7 @@ set(ALL_PACKAGES KSPACE LATBOLTZ LATTE + LEPTON MACHDYN MANIFOLD MANYBODY @@ -56,6 +57,7 @@ set(ALL_PACKAGES ML-HDNNP ML-IAP ML-PACE + ML-POD ML-QUIP ML-RANN ML-SNAP diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 8229baf652..474051f6ec 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -46,6 +46,7 @@ set(ALL_PACKAGES KSPACE LATBOLTZ LATTE + LEPTON MACHDYN MANIFOLD MANYBODY @@ -58,6 +59,7 @@ set(ALL_PACKAGES ML-HDNNP ML-IAP ML-PACE + ML-POD ML-QUIP ML-RANN ML-SNAP diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index c5d9a7bb89..6c6170acd3 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -36,6 +36,7 @@ set(WIN_PACKAGES INTERLAYER KSPACE LATTE + LEPTON MACHDYN MANIFOLD MANYBODY @@ -47,6 +48,7 @@ set(WIN_PACKAGES MISC ML-HDNNP ML-IAP + ML-POD ML-RANN ML-SNAP MOFFF diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 4b26a51e23..0d63140506 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -35,12 +35,14 @@ set(ALL_PACKAGES GRANULAR INTERLAYER KSPACE + LEPTON MACHDYN MANYBODY MC MEAM MISC ML-IAP + ML-POD ML-SNAP MOFFF MOLECULE diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index b6567ad617..b022d4bb55 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -13,6 +13,7 @@ set(PACKAGES_WITH_LIB KOKKOS LATBOLTZ LATTE + LEPTON MACHDYN MDI MESONT diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 21be0efefb..7075659964 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -1,6 +1,7 @@ set(WIN_PACKAGES AMOEBA ASPHERE + AWPMD BOCS BODY BPM @@ -20,6 +21,7 @@ set(WIN_PACKAGES DPD-SMOOTH DRUDE EFF + ELECTRODE EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -29,12 +31,14 @@ set(WIN_PACKAGES GRANULAR INTERLAYER KSPACE + LEPTON MANIFOLD MANYBODY MC MEAM MISC ML-IAP + ML-POD ML-SNAP MOFFF MOLECULE diff --git a/doc/Makefile b/doc/Makefile index 3a4a71bd54..faf10f5f7f 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -45,7 +45,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess # we only want to use explicitly listed files. DOXYFILES = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') -.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check xmlgen fasthtml +.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check role_check xmlgen fasthtml # ------------------------------------------ @@ -96,6 +96,7 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) rst_anchor_check src/*.rst ;\ python $(BUILDDIR)/utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\ python $(BUILDDIR)/utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ deactivate ;\ @@ -175,6 +176,7 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) rst_anchor_check src/*.rst ;\ python utils/check-packages.py -s ../src -d src ;\ env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ + env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\ python utils/check-styles.py -s ../src -d src ;\ echo "############################################" ;\ deactivate ;\ @@ -220,6 +222,9 @@ package_check : $(VENV) char_check : @( env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst && exit 1 || : ) +role_check : + @( env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst && exit 1 || : ) + xmlgen : doxygen/xml/index.xml doxygen/Doxyfile: doxygen/Doxyfile.in diff --git a/doc/README b/doc/README index fed2e515b3..de956a96bb 100644 --- a/doc/README +++ b/doc/README @@ -40,8 +40,9 @@ environment and local folders. Installing prerequisites for the documentation build To run the HTML documention build toolchain, python 3.x, doxygen, git, -and virtualenv have to be installed. Also internet access is initially -required to download external files and tools. +and the venv python module have to be installed if not already available. +Also internet access is initially required to download external files +and tools. Building the PDF format manual requires in addition a compatible LaTeX installation with support for PDFLaTeX and several add-on LaTeX packages diff --git a/doc/documentation_conventions.md b/doc/documentation_conventions.md index c8e61e3706..c4757b85e9 100644 --- a/doc/documentation_conventions.md +++ b/doc/documentation_conventions.md @@ -4,45 +4,44 @@ This purpose of this document is to provide a point of reference for LAMMPS developers and contributors as to what conventions should be used to structure and format files in the LAMMPS manual. -Last change: 2020-04-23 +Last change: 2022-12-30 ## File format and tools -In fall 2019, the LAMMPS documentation file format has changed from -a home grown minimal markup designed to generate HTML format files -from a mostly plain text format to using the reStructuredText file -format. For a transition period all files in the old .txt format -were transparently converted to .rst and then processed. The txt2rst -tool is still included in the distribution to obtain an initial .rst -file for integration into the manual. Since the transition to -reStructured text as source format, many of the artifacts or the -translation have been removed though and parts of the documentation -refactored and expanded to take advantage of the capabilities -reStructuredText and associated tools. The conversion from the -source to the final formats (HTML, PDF, and optionally e-book -reader formats ePUB and MOBI) is mostly automated and controlled -by a Makefile in the `doc` folder. This makefile assumes that the -processing is done on a Unix-like machine and Python 3.5 or later -and a matching virtualenv module are available. Additional Python -packages (like the Sphinx tool and several extensions) are -transparently installed into a virtual environment over the -internet using the `pip` package manager. Further requirements -and details are discussed in the manual. +In fall 2019, the LAMMPS documentation file format has changed from a +home grown markup designed to generate HTML format files only, to +[reStructuredText](https://docutils.sourceforge.io/rst.html>. For a +transition period all files in the old .txt format were transparently +converted to .rst and then processed. The `txt2rst tool` is still +included in the distribution to obtain an initial .rst file for legacy +integration into the manual. Since that transition to reStructured +text, many of the artifacts of the translation have been removed though, +and parts of the documentation refactored and expanded to take advantage +of the capabilities reStructuredText and associated tools. The +conversion from the source to the final formats (HTML, PDF, and +optionally e-book reader formats ePUB and MOBI) is mostly automated and +controlled by a Makefile in the `doc` folder. This makefile assumes that +the processing is done on a Unix-like machine and Python 3.5 or later +and a matching venv module are available. Additional Python +packages (like the Sphinx tool and several extensions) are transparently +installed into a virtual environment over the internet using the `pip` +package manager. Further requirements and details are discussed in the +manual. ## Work in progress The refactoring and improving of the documentation is an ongoing process, so statements in this document may not always be fully -up-to-date. If in doubt, contact the LAMMPS developers. +up-to-date. When in doubt, contact the LAMMPS developers. ## General structure -The layout and formatting of added files should follow the example -of the existing files. Since those are directly derived from their -former .txt format versions and the manual has been maintained in +The layout and formatting of added files should follow the example of +the existing files. Since many of those were initially derived from +their former .txt format versions and the manual has been maintained in that format for many years, there is a large degree of consistency -already, so comparison with similar files should give you a good -idea what kind of information and sections are needed. +already, so comparison with similar files should give you a good idea +what kind of information and sections are needed. ## Formatting conventions @@ -52,21 +51,27 @@ It seems to be sufficient to have this consistent only within any single file and it is not (yet) enforced strictly, but making this globally consistent makes it easier to move sections around. -Filenames, folders, paths, (shell) commands, definitions, makefile +File names, folders, paths, (shell) commands, definitions, makefile settings and similar should be formatted as "literals" with double backward quotes bracketing the item: \`\`path/to/some/file\`\` Keywords and options are formatted in italics: \*option\* Mathematical expressions, equations, symbols are typeset using -either a `.. math:`` block or the `:math:` role. +either a `.. math:` block or the `:math:` role. -Groups of shell commands or LAMMPS input script or C/C++ source +Groups of shell commands or LAMMPS input script or C/C++/Python source code should be typeset into a `.. code-block::` section. A syntax -highlighting extension for LAMMPS input scripts is provided, so -`LAMMPS` can be used to indicate the language in the code block -in addition to `bash`, `c`, or `python`. When no syntax style -is indicated, no syntax highlighting is performed. +highlighting extension for LAMMPS input scripts is provided, so `LAMMPS` +can be used to indicate the language in the code block in addition to +`bash`, `c`, `c++`, `console`, `csh`, `diff', `fortran`, `json`, `make`, +`perl`, `powershell`, `python`, `sh`, or `tcl`, `text`, or `yaml`. When +no syntax style is indicated, no syntax highlighting is performed. When +typesetting commands executed on the shell, please do not prefix +commands with a shell prompt and use `bash` highlighting, except when +the block also shows the output from that command. In the latter case, +please use a dollar sign as the shell prompt and `console` for syntax +highlighting. As an alternative, e.g. to typeset the syntax of file formats a `.. parsed-literal::` block can be used, which allows some @@ -89,22 +94,30 @@ by ` :class: note`. ## Required steps when adding a custom style to LAMMPS -When adding a new style (e.g. pair style or a compute or a fix) -or a new command, it is **required** to include the corresponding -documentation. Those are often new files that need to be added. -In order to be included in the documentation, those new files -need to be reference in a `.. toctree::` block. Most of those -use patterns with wildcards, so the addition will be automatic. -However, those additions also need to be added to some lists of -styles or commands. The `make style\_check` command will perform -a test and report any missing entries and list the affected files. -Any references defined with `.. \_refname:` have to be unique -across all documentation files and this can be checked for with -`make anchor\_check`. Finally, a spell-check should be done, -which is triggered via `make spelling`. Any offenses need to -be corrected and false positives should be added to the file -`utils/sphinx-config/false\_positives.txt`. +When adding a new style (e.g. pair style or a compute or a fix) or a new +command, it is **required** to include the **corresponding documentation** +in [reStructuredText format](https://docutils.sourceforge.io/rst.html). +Those are often new files that need to be added. In order to be +included in the documentation, those new files need to be referenced in a +`.. toctree::` block. Most of those use patterns with wild cards, so the +addition will be automatic. However, those additions also need to be +added to some lists of styles or commands. The `make style\_check` +command when executed in the `doc` folder will perform a test and report +any missing entries and list the affected files. Any references defined +with `.. \_refname:` have to be unique across all documentation files +and this can be checked for with `make anchor\_check`. Finally, a +spell-check should be done, which is triggered via `make spelling`. Any +offenses need to be corrected and false positives should be added to the +file `utils/sphinx-config/false\_positives.txt`. ## Required additional steps when adding a new package to LAMMPS -TODO +When adding a new package, the package must be added to the list of +packages in the `Packages_list.rst` file. If additional build instructions +need to be followed, a corresponding section should be added to the +`Build_extras.rst` file and linked from the list at the top of the +file as well as the equivalent list in the `Build_packages.rst` file. + +A detailed description of the package and pointers to configuration, +included commands and examples, external pages, author information and +more should be added to the `Packages_details.rst` file. diff --git a/doc/lammps.1 b/doc/lammps.1 index a9d1e2ce6e..ed0eecddd0 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "3 November 2022" "2022-11-3" +.TH LAMMPS "1" "22 December 2022" "2022-12-22" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 3 November 2022 +\- Molecular Dynamics Simulator. Version 22 December 2022 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 9ef209b3b3..91b23f000f 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -276,7 +276,7 @@ LAMMPS. Parallel build (see ``src/MAKE/Makefile.mpi``): - .. code-block:: bash + .. code-block:: make CC = mpicxx CCFLAGS = -g -O3 @@ -296,7 +296,7 @@ LAMMPS. If compilation stops with a message like the following: - .. code-block:: + .. code-block:: output g++ -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I../STUBS -c ../main.cpp In file included from ../pointers.h:24:0, diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 102ec67e7e..c2645a2118 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -154,32 +154,48 @@ for implementing the tests. framework are more strict than for the main part of LAMMPS. For example the default GNU C++ and Fortran compilers of RHEL/CentOS 7.x (version 4.8.x) are not sufficient. The CMake configuration will try - to detect compatible versions and either skip incompatible tests or - stop with an error. + to detect incompatible versions and either skip incompatible tests or + stop with an error. Also the number of tests will depend on + installed LAMMPS packages, development environment, operating system, + and configuration settings. After compilation is complete, the unit testing is started in the build folder using the ``ctest`` command, which is part of the CMake software. -The output of this command will be looking something like this:: +The output of this command will be looking something like this: - [...]$ ctest - Test project /home/akohlmey/compile/lammps/build-testing - Start 1: MolPairStyle:hybrid-overlay - 1/109 Test #1: MolPairStyle:hybrid-overlay ......... Passed 0.02 sec - Start 2: MolPairStyle:hybrid - 2/109 Test #2: MolPairStyle:hybrid ................. Passed 0.01 sec - Start 3: MolPairStyle:lj_class2 - [...] - Start 107: PotentialFileReader - 107/109 Test #107: PotentialFileReader ................ Passed 0.04 sec - Start 108: EIMPotentialFileReader - 108/109 Test #108: EIMPotentialFileReader ............. Passed 0.03 sec - Start 109: TestSimpleCommands - 109/109 Test #109: TestSimpleCommands ................. Passed 0.02 sec +.. code-block:: console - 100% tests passed, 0 tests failed out of 26 + $ ctest + Test project /home/akohlmey/compile/lammps/build-testing + Start 1: RunLammps + 1/563 Test #1: RunLammps .......................................... Passed 0.28 sec + Start 2: HelpMessage + 2/563 Test #2: HelpMessage ........................................ Passed 0.06 sec + Start 3: InvalidFlag + 3/563 Test #3: InvalidFlag ........................................ Passed 0.06 sec + Start 4: Tokenizer + 4/563 Test #4: Tokenizer .......................................... Passed 0.05 sec + Start 5: MemPool + 5/563 Test #5: MemPool ............................................ Passed 0.05 sec + Start 6: ArgUtils + 6/563 Test #6: ArgUtils ........................................... Passed 0.05 sec + [...] + Start 561: ImproperStyle:zero + 561/563 Test #561: ImproperStyle:zero ................................. Passed 0.07 sec + Start 562: TestMliapPyUnified + 562/563 Test #562: TestMliapPyUnified ................................. Passed 0.16 sec + Start 563: TestPairList + 563/563 Test #563: TestPairList ....................................... Passed 0.06 sec - Total Test time (real) = 25.57 sec + 100% tests passed, 0 tests failed out of 563 + Label Time Summary: + generated = 0.85 sec*proc (3 tests) + noWindows = 4.16 sec*proc (2 tests) + slow = 78.33 sec*proc (67 tests) + unstable = 28.23 sec*proc (34 tests) + + Total Test time (real) = 132.34 sec The ``ctest`` command has many options, the most important ones are: @@ -210,11 +226,13 @@ Fortran) and testing different aspects of the LAMMPS software and its features. The tests will adapt to the compilation settings of LAMMPS, so that tests will be skipped if prerequisite features are not available in LAMMPS. -.. note:: +.. admonition:: Work in Progress + :class: note The unit test framework was added in spring 2020 and is under active development. The coverage is not complete and will be expanded over - time. + time. Preference is given to parts of the code base that are easy to + test or commonly used. Tests for styles of the same kind of style (e.g. pair styles or bond styles) are performed with the same test executable using different @@ -248,9 +266,9 @@ the CMake option ``-D BUILD_MPI=off`` can significantly speed up testing, since this will skip the MPI initialization for each test run. Below is an example command and output: -.. parsed-literal:: +.. code-block:: console - [tests]$ test_pair_style mol-pair-lj_cut.yaml + $ test_pair_style mol-pair-lj_cut.yaml [==========] Running 6 tests from 1 test suite. [----------] Global test environment set-up. [----------] 6 tests from PairStyle @@ -530,7 +548,7 @@ commands like the following: .. code-block:: bash - $ clang-format -i some_file.cpp + clang-format -i some_file.cpp The following target are available for both, GNU make and CMake: @@ -539,3 +557,19 @@ The following target are available for both, GNU make and CMake: make format-src # apply clang-format to all files in src and the package folders make format-tests # apply clang-format to all files in the unittest tree + +---------- + +.. _gh-cli: + +GitHub command line interface +----------------------------- + +GitHub is developing a `tool for the command line +`_ that interacts with the GitHub website via a +command called ``gh``. This can be extremely convenient when working +with a Git repository hosted on GitHub (like LAMMPS). It is thus highly +recommended to install it when doing LAMMPS development. + +The capabilities of the ``gh`` command is continually expanding, so +please see the documentation at https://cli.github.com/manual/ diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 8a5eeaa485..eab9355a83 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -12,11 +12,11 @@ in addition to - Traditional make * - .. code-block:: bash - $ cmake -D PKG_NAME=yes + cmake -D PKG_NAME=yes - - .. code-block:: bash + - .. code-block:: console - $ make yes-name + make yes-name as described on the :doc:`Build_package ` page. @@ -28,26 +28,30 @@ You may need to tell LAMMPS where it is found on your system. This is the list of packages that may require additional steps. +.. this list must be kept in sync with its counterpart in Build_package.rst .. table_from_list:: :columns: 6 * :ref:`ADIOS ` * :ref:`ATC ` * :ref:`AWPMD ` - * :ref:`COLVARS ` + * :ref:`COLVARS ` * :ref:`COMPRESS ` + * :ref:`ELECTRODE ` * :ref:`GPU ` * :ref:`H5MD ` * :ref:`INTEL ` * :ref:`KIM ` * :ref:`KOKKOS ` * :ref:`LATTE ` + * :ref:`LEPTON ` * :ref:`MACHDYN ` * :ref:`MDI ` * :ref:`MESONT ` * :ref:`ML-HDNNP ` * :ref:`ML-IAP ` * :ref:`ML-PACE ` + * :ref:`ML-POD ` * :ref:`ML-QUIP ` * :ref:`MOLFILE ` * :ref:`MSCG ` @@ -148,7 +152,9 @@ CMake build * sm_60 or sm_61 for Pascal (supported since CUDA 8) * sm_70 for Volta (supported since CUDA 9) * sm_75 for Turing (supported since CUDA 10) -* sm_80 for Ampere (supported since CUDA 11) +* sm_80 or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1) +* sm_89 for Lovelace (supported since CUDA 11.8) +* sm_90 for Hopper (supported since CUDA 12.0) A more detailed list can be found, for example, at `Wikipedia's CUDA article `_ @@ -239,10 +245,10 @@ script with the specified args: .. code-block:: bash - $ make lib-gpu # print help message - $ make lib-gpu args="-b" # build GPU library with default Makefile.linux - $ make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision - $ make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + make lib-gpu # print help message + make lib-gpu args="-b" # build GPU library with default Makefile.linux + make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision + make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi Note that this procedure starts with a Makefile.machine in lib/gpu, as specified by the "-m" switch. For your convenience, machine makefiles @@ -355,13 +361,13 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: bash - $ make lib-kim # print help message - $ make lib-kim args="-b " # (re-)install KIM API lib with only example models - $ make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model - $ make lib-kim args="-b -a everything" # install KIM API lib with all models - $ make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver - $ make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location - $ make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver + make lib-kim # print help message + make lib-kim args="-b " # (re-)install KIM API lib with only example models + make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model + make lib-kim args="-b -a everything" # install KIM API lib with all models + make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver + make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location + make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver When using the "-b " option, the KIM library is built using its native cmake build system. The ``lib/kim/Install.py`` script supports a @@ -373,7 +379,7 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: bash - $ CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " # (re-)install KIM API lib using cmake3 and gnu v11 compilers with only example models + CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " # (re-)install KIM API lib using cmake3 and gnu v11 compilers with only example models Settings for debugging OpenKIM web queries discussed below need to be applied by adding them to the ``LMP_INC`` variable through @@ -856,11 +862,11 @@ library. .. code-block:: bash - $ make lib-latte # print help message - $ make lib-latte args="-b" # download and build in lib/latte/LATTE-master - $ make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte - $ make lib-latte args="-b -m gfortran" # download and build in lib/latte and - # copy Makefile.lammps.gfortran to Makefile.lammps + make lib-latte # print help message + make lib-latte args="-b" # download and build in lib/latte/LATTE-master + make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte + make lib-latte args="-b -m gfortran" # download and build in lib/latte and + # copy Makefile.lammps.gfortran to Makefile.lammps Note that 3 symbolic (soft) links, ``includelink`` and ``liblink`` and ``filelink.o``, are created in ``lib/latte`` to point to @@ -871,6 +877,55 @@ library. ---------- +.. _lepton: + +LEPTON package +-------------- + +To build with this package, you must build the Lepton library which is +included in the LAMMPS source distribution in the ``lib/lepton`` folder. + +.. tabs:: + + .. tab:: CMake build + + This is the recommended build procedure for using Lepton in + LAMMPS. No additional settings are normally needed besides + ``-D PKG_LEPTON=yes``. + + On x86 hardware the Lepton library will also include a just-in-time + compiler for faster execution. This is auto detected but can + be explicitly disabled by setting ``-D LEPTON_ENABLE_JIT=no`` + (or enabled by setting it to yes). + + .. tab:: Traditional make + + Before building LAMMPS, one must build the Lepton library in lib/lepton. + + This can be done manually in the same folder by using or adapting + one of the provided Makefiles: for example, ``Makefile.serial`` for + the GNU C++ compiler, or ``Makefile.mpi`` for the MPI compiler wrapper. + The Lepton library is written in C++-11 and thus the C++ compiler + may need to be instructed to enable support for that. + + In general, it is safer to use build setting consistent with the + rest of LAMMPS. This is best carried out from the LAMMPS src + directory using a command like these, which simply invokes the + ``lib/lepton/Install.py`` script with the specified args: + + .. code-block:: bash + + $ make lib-lepton # print help message + $ make lib-lepton args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + $ make lib-lepton args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + + The "machine" argument of the "-m" flag is used to find a + Makefile.machine to use as build recipe. + + The build should produce a ``build`` folder and the library ``lib/lepton/liblmplepton.a`` + +---------- + .. _mliap: ML-IAP package @@ -959,12 +1014,12 @@ more details. .. code-block:: bash - $ make lib-mscg # print help message - $ make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master - # with the settings compatible with "make serial" - $ make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master - # with the settings compatible with "make mpi" - $ make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release + make lib-mscg # print help message + make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make serial" + make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make mpi" + make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release Note that 2 symbolic (soft) links, ``includelink`` and ``liblink``, will be created in ``lib/mscg`` to point to the MS-CG @@ -1016,10 +1071,10 @@ POEMS package .. code-block:: bash - $ make lib-poems # print help message - $ make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - $ make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - $ make lib-poems args="-m icc" # build with Intel icc compiler + make lib-poems # print help message + make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-poems args="-m icc" # build with Intel icc compiler The build should produce two files: ``lib/poems/libpoems.a`` and ``lib/poems/Makefile.lammps``. The latter is copied from an @@ -1105,10 +1160,10 @@ binary package provided by your operating system. .. code-block:: bash - $ make lib-voronoi # print help message - $ make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- - $ make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ - $ make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + make lib-voronoi # print help message + make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- + make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ + make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 Note that 2 symbolic (soft) links, ``includelink`` and ``liblink``, are created in lib/voronoi to point to the Voro++ @@ -1149,13 +1204,13 @@ systems. .. code-block:: bash - $ make yes-adios + make yes-adios otherwise, set ADIOS2_DIR environment variable when turning on the package: .. code-block:: bash - $ ADIOS2_DIR=path make yes-adios # path is where ADIOS 2.x is installed + ADIOS2_DIR=path make yes-adios # path is where ADIOS 2.x is installed ---------- @@ -1184,10 +1239,10 @@ The ATC package requires the MANYBODY package also be installed. .. code-block:: bash - $ make lib-atc # print help message - $ make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - $ make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - $ make lib-atc args="-m icc" # build with Intel icc compiler + make lib-atc # print help message + make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-atc args="-m icc" # build with Intel icc compiler The build should produce two files: ``lib/atc/libatc.a`` and ``lib/atc/Makefile.lammps``. The latter is copied from an @@ -1206,17 +1261,17 @@ The ATC package requires the MANYBODY package also be installed. .. code-block:: bash - $ make lib-linalg # print help message - $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") - $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") - $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m g++" # build with GNU Fortran compiler ---------- .. _awpmd: AWPMD package ------------------- +------------- .. tabs:: @@ -1235,10 +1290,10 @@ AWPMD package .. code-block:: bash - $ make lib-awpmd # print help message - $ make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - $ make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - $ make lib-awpmd args="-m icc" # build with Intel icc compiler + make lib-awpmd # print help message + make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-awpmd args="-m icc" # build with Intel icc compiler The build should produce two files: ``lib/awpmd/libawpmd.a`` and ``lib/awpmd/Makefile.lammps``. The latter is copied from an @@ -1257,21 +1312,20 @@ AWPMD package .. code-block:: bash - $ make lib-linalg # print help message - $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") - $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") - $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m g++" # build with GNU C++ compiler ---------- -.. _colvars: +.. _colvar: COLVARS package ---------------------------------------- +--------------- -This package includes the `Colvars library -`_ into the LAMMPS distribution, which can -be built for the most part with all major versions of the C++ language. +This package enables the use of the `Colvars `_ +module included in the LAMMPS source distribution. .. tabs:: @@ -1284,42 +1338,45 @@ be built for the most part with all major versions of the C++ language. .. tab:: Traditional make - Before building LAMMPS, one must build the Colvars library in lib/colvars. + As with other libraries distributed with LAMMPS, the Colvars library + needs to be built before building the LAMMPS program with the COLVARS + package enabled. - This can be done manually in the same folder by using or adapting - one of the provided Makefiles: for example, ``Makefile.g++`` for - the GNU C++ compiler. C++11 compatibility may need to be enabled - for some older compilers (as is done in the example makefile). - - In general, it is safer to use build setting consistent with the - rest of LAMMPS. This is best carried out from the LAMMPS src - directory using a command like these, which simply invokes the - ``lib/colvars/Install.py`` script with the specified args: + From the LAMMPS ``src`` directory, this is most easily and safely done + via one of the following commands, which implicitly rely on the + ``lib/colvars/Install.py`` script with optional arguments: .. code-block:: bash - $ make lib-colvars # print help message - $ make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - $ make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - $ make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled + make lib-colvars # print help message + make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled The "machine" argument of the "-m" flag is used to find a - Makefile.machine to use as build recipe. If it does not already - exist in ``lib/colvars``, it will be auto-generated by using - compiler flags consistent with those parsed from the core LAMMPS - makefiles. + ``Makefile.machine`` file to use as build recipe. If such recipe does + not already exist in ``lib/colvars``, suitable settings will be + auto-generated consistent with those used in the core LAMMPS makefiles. + + + .. versionchanged:: TBD + + Please note that Colvars uses the Lepton library, which is now + included with the LEPTON package; if you use anything other than + the ``make lib-colvars`` command, please make sure to :ref:`build + Lepton beforehand `. Optional flags may be specified as environment variables: .. code-block:: bash - $ COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) - $ COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) + COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) + COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) - The build should produce two files: the library ``lib/colvars/libcolvars.a`` - (which also includes Lepton objects if enabled) and the specification file - ``lib/colvars/Makefile.lammps``. The latter is auto-generated, and normally does - not need to be edited. + The build should produce two files: the library + ``lib/colvars/libcolvars.a`` and the specification file + ``lib/colvars/Makefile.lammps``. The latter is auto-generated, + and normally does not need to be edited. ---------- @@ -1348,9 +1405,9 @@ This package depends on the KSPACE package. .. code-block:: bash - $ make lib-electrode # print help message - $ make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - $ make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-electrode # print help message + make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi") Note that the ``Makefile.lammps`` file has settings for the BLAS @@ -1361,10 +1418,10 @@ This package depends on the KSPACE package. .. code-block:: bash - $ make lib-linalg # print help message - $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") - $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") - $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m g++" # build with GNU C++ compiler The package itself is activated with ``make yes-KSPACE`` and ``make yes-ELECTRODE`` @@ -1404,13 +1461,56 @@ at: `https://github.com/ICAMS/lammps-user-pace/ `_ for compiling software on + macOS, so you have likely installed it to compile LAMMPS. Their + compiler is based on `Clang `, but while it + is capable of processing OpenMP directives, the necessary header + files and OpenMP runtime library are missing. The `R developers + ` have figured out a way to build those + in a compatible fashion. One can download them from + `https://mac.r-project.org/openmp/ + `_. Simply adding those files as + instructed enables the Xcode C++ compiler to compile LAMMPS with ``-D + BUILD_OMP=yes``. + ---------- .. _qmmm: @@ -1935,10 +2051,10 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to .. code-block:: bash - $ make lib-qmmm # print help message - $ make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") - $ make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") - $ make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler + make lib-qmmm # print help message + make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") + make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") + make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler The build should produce two files: ``lib/qmmm/libqmmm.a`` and ``lib/qmmm/Makefile.lammps``. The latter is copied from an @@ -2087,9 +2203,9 @@ Eigen3 is a template library, so you do not need to build it. .. code-block:: bash - $ make lib-smd # print help message - $ make lib-smd args="-b" # download to lib/smd/eigen3 - $ make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 + make lib-smd # print help message + make lib-smd args="-b" # download to lib/smd/eigen3 + make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 Note that a symbolic (soft) link named ``includelink`` is created in ``lib/smd`` to point to the Eigen dir. When LAMMPS builds it diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 5255620231..79868de83c 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -209,7 +209,7 @@ You can verify whether all required shared libraries are found with the .. code-block:: bash - $ LD_LIBRARY_PATH=/home/user/lammps/src ldd caller + LD_LIBRARY_PATH=/home/user/lammps/src ldd caller linux-vdso.so.1 (0x00007ffe729e0000) liblammps.so => /home/user/lammps/src/liblammps.so (0x00007fc91bb9e000) libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fc91b984000) @@ -222,7 +222,7 @@ If a required library is missing, you would get a 'not found' entry: .. code-block:: bash - $ ldd caller + ldd caller linux-vdso.so.1 (0x00007ffd672fe000) liblammps.so => not found libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fb7c7e86000) diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index c71c536e10..9b0f00276c 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -125,38 +125,29 @@ common setups: .. code-block:: bash - sudo apt-get install python-virtualenv git doxygen + sudo apt-get install git doxygen .. tab:: RHEL or CentOS (Version 7.x) .. code-block:: bash - sudo yum install python3-virtualenv git doxygen + sudo yum install git doxygen .. tab:: Fedora or RHEL/CentOS (8.x or later) .. code-block:: bash - sudo dnf install python3-virtualenv git doxygen + sudo dnf install git doxygen - .. tab:: MacOS X + .. tab:: macOS *Python 3* - Download the latest Python 3 MacOS X package from + If Python 3 is not available on your macOS system, you can + download the latest Python 3 macOS package from `https://www.python.org `_ and install it. This will install both Python 3 and pip3. - *virtualenv* - - Once Python 3 is installed, open a Terminal and type - - .. code-block:: bash - - pip3 install virtualenv - - This will install virtualenv from the Python Package Index. - Prerequisites for PDF --------------------- diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index 9eeda4d8d4..938ffec306 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -30,23 +30,30 @@ steps, as explained on the :doc:`Build extras ` page. These links take you to the extra instructions for those select packages: +.. this list must be kept in sync with its counterpart in Build_extras.rst .. table_from_list:: :columns: 6 * :ref:`ADIOS ` * :ref:`ATC ` * :ref:`AWPMD ` - * :ref:`COLVARS ` + * :ref:`COLVARS ` * :ref:`COMPRESS ` + * :ref:`ELECTRODE ` * :ref:`GPU ` * :ref:`H5MD ` * :ref:`INTEL ` * :ref:`KIM ` * :ref:`KOKKOS ` * :ref:`LATTE ` + * :ref:`LEPTON ` * :ref:`MACHDYN ` + * :ref:`MDI ` + * :ref:`MESONT ` * :ref:`ML-HDNNP ` + * :ref:`ML-IAP ` * :ref:`ML-PACE ` + * :ref:`ML-POD ` * :ref:`ML-QUIP ` * :ref:`MOLFILE ` * :ref:`MSCG ` diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 54108f5948..4a035f5b41 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -24,6 +24,7 @@ table above. * :doc:`angle_coeff ` * :doc:`angle_style ` + * :doc:`angle_write ` * :doc:`atom_modify ` * :doc:`atom_style ` * :doc:`balance ` @@ -45,6 +46,7 @@ table above. * :doc:`dielectric ` * :doc:`dihedral_coeff ` * :doc:`dihedral_style ` + * :doc:`dihedral_write ` * :doc:`dimension ` * :doc:`displace_atoms ` * :doc:`dump ` @@ -125,6 +127,7 @@ additional letter in parenthesis: k = KOKKOS. * :doc:`group2ndx ` * :doc:`hyper ` * :doc:`kim ` + * :doc:`fitpod ` * :doc:`mdi ` * :doc:`ndx2group ` * :doc:`neb ` diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index ac2d5882fb..cfc896aa0e 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -44,6 +44,7 @@ OPT. * :doc:`harmonic (iko) ` * :doc:`harmonic/shift (o) ` * :doc:`harmonic/shift/cut (o) ` + * :doc:`lepton (o) ` * :doc:`mesocnt ` * :doc:`mm3 ` * :doc:`morse (o) ` @@ -93,6 +94,7 @@ OPT. * :doc:`fourier/simple (o) ` * :doc:`gaussian ` * :doc:`harmonic (iko) ` + * :doc:`lepton (o) ` * :doc:`mesocnt ` * :doc:`mm3 ` * :doc:`quartic (o) ` @@ -127,6 +129,7 @@ OPT. * :doc:`fourier (io) ` * :doc:`harmonic (iko) ` * :doc:`helix (o) ` + * :doc:`lepton (o) ` * :doc:`multi/harmonic (o) ` * :doc:`nharmonic (o) ` * :doc:`opls (iko) ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 682a75f201..226f1edca7 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -57,6 +57,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`dpd/atom ` * :doc:`edpd/temp/atom ` * :doc:`efield/atom ` + * :doc:`efield/wolf/atom ` * :doc:`entropy/atom ` * :doc:`erotate/asphere ` * :doc:`erotate/rigid ` @@ -107,6 +108,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`pressure/uef ` * :doc:`property/atom ` * :doc:`property/chunk ` + * :doc:`property/grid ` * :doc:`property/local ` * :doc:`ptm/atom ` * :doc:`rdf ` diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 12dd7b2321..870cb168ef 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -36,7 +36,8 @@ An alphabetic list of all LAMMPS :doc:`dump ` commands. * :doc:`custom/mpiio ` * :doc:`custom/zstd ` * :doc:`dcd ` - * :doc:`deprecated ` + * :doc:`grid ` + * :doc:`grid/vtk ` * :doc:`h5md ` * :doc:`image ` * :doc:`local ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 604280c73c..714485983d 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -38,6 +38,7 @@ OPT. * :doc:`ave/chunk ` * :doc:`ave/correlate ` * :doc:`ave/correlate/long ` + * :doc:`ave/grid ` * :doc:`ave/histo ` * :doc:`ave/histo/weight ` * :doc:`ave/time ` @@ -65,13 +66,13 @@ OPT. * :doc:`drude ` * :doc:`drude/transform/direct ` * :doc:`drude/transform/inverse ` - * :doc:`dt/reset ` + * :doc:`dt/reset (k) ` * :doc:`edpd/source ` * :doc:`efield ` * :doc:`ehex ` - * :doc:`electrode/conp (i) ` - * :doc:`electrode/conq (i) ` - * :doc:`electrode/thermo (i) ` + * :doc:`electrode/conp (i) ` + * :doc:`electrode/conq (i) ` + * :doc:`electrode/thermo (i) ` * :doc:`electron/stopping ` * :doc:`electron/stopping/fit ` * :doc:`enforce2d (k) ` @@ -214,6 +215,7 @@ OPT. * :doc:`saed/vtk ` * :doc:`setforce (k) ` * :doc:`setforce/spin ` + * :doc:`sgcmc ` * :doc:`shake (k) ` * :doc:`shardlow (k) ` * :doc:`smd ` @@ -250,7 +252,7 @@ OPT. * :doc:`tune/kspace ` * :doc:`vector ` * :doc:`viscosity ` - * :doc:`viscous ` + * :doc:`viscous (k) ` * :doc:`viscous/sphere ` * :doc:`wall/body/polygon ` * :doc:`wall/body/polyhedron ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 23930f3f04..59501b4a56 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -93,8 +93,8 @@ OPT. * :doc:`coul/wolf/cs ` * :doc:`dpd (giko) ` * :doc:`dpd/fdt ` - * :doc:`dpd/ext (k) ` - * :doc:`dpd/ext/tstat (k) ` + * :doc:`dpd/ext (ko) ` + * :doc:`dpd/ext/tstat (ko) ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (gko) ` * :doc:`dsmc ` @@ -134,6 +134,8 @@ OPT. * :doc:`lcbop ` * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` + * :doc:`lepton (o) ` + * :doc:`lepton/coul (o) ` * :doc:`line/lj ` * :doc:`lj/charmm/coul/charmm (giko) ` * :doc:`lj/charmm/coul/charmm/implicit (ko) ` @@ -236,7 +238,8 @@ OPT. * :doc:`oxrna2/xstk ` * :doc:`oxrna2/coaxstk ` * :doc:`pace (k) ` - * :doc:`pace/extrapolation ` + * :doc:`pace/extrapolation (k) ` + * :doc:`pod ` * :doc:`peri/eps ` * :doc:`peri/lps (o) ` * :doc:`peri/pmb (o) ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 8f5219fe8f..942aed12b8 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -11,6 +11,8 @@ with the direct alternative (if available) and print a warning. Fix ave/spatial and fix ave/spatial/sphere ------------------------------------------ +.. deprecated:: 11Dec2015 + The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS since they were superseded by the more general and extensible "chunk infrastructure". Here the system is partitioned in one of many possible @@ -21,7 +23,7 @@ Please refer to the :doc:`chunk HOWTO ` section for an overview. Box command ----------- -.. deprecated:: TBD +.. deprecated:: 22Dec2022 The *box* command has been removed and the LAMMPS code changed so it won't be needed. If present, LAMMPS will ignore the command and print a warning. @@ -29,7 +31,7 @@ be needed. If present, LAMMPS will ignore the command and print a warning. Reset_ids, reset_atom_ids, reset_mol_ids commands ------------------------------------------------- -.. deprecated:: TBD +.. deprecated:: 22Dec2022 The *reset_ids*, *reset_atom_ids*, and *reset_mol_ids* commands have been folded into the :doc:`reset_atoms ` command. If diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index dc3fac94ce..406dd26f59 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -23,3 +23,4 @@ of time and requests from the LAMMPS user community. Classes Developer_platform Developer_utils + Developer_grid diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index 820ad47fba..786bd51c26 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -50,7 +50,7 @@ parallel each MPI process creates such an instance. This can be seen in the ``main.cpp`` file where the core steps of running a LAMMPS simulation are the following 3 lines of code: -.. code-block:: C++ +.. code-block:: c++ LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm); lammps->input->file(); @@ -78,7 +78,7 @@ LAMMPS makes extensive use of the object oriented programming (OOP) principles of *compositing* and *inheritance*. Classes like the ``LAMMPS`` class are a **composite** containing pointers to instances of other classes like ``Atom``, ``Comm``, ``Force``, ``Neighbor``, -``Modify``, and so on. Each of these classes implement certain +``Modify``, and so on. Each of these classes implements certain functionality by storing and manipulating data related to the simulation and providing member functions that trigger certain actions. Some of those classes like ``Force`` are themselves @@ -87,9 +87,9 @@ interactions. Similarly the ``Modify`` class contains a list of ``Fix`` and ``Compute`` classes. If the input commands that correspond to these classes include the word *style*, then LAMMPS stores only a single instance of that class. E.g. *atom_style*, -*comm_style*, *pair_style*, *bond_style*. It the input command does -not include the word *style*, there can be many instances of that -class defined. E.g. *region*, *fix*, *compute*, *dump*. +*comm_style*, *pair_style*, *bond_style*. If the input command does +**not** include the word *style*, then there may be many instances of +that class defined, for example *region*, *fix*, *compute*, *dump*. **Inheritance** enables creation of *derived* classes that can share common functionality in their base class while providing a consistent @@ -232,7 +232,7 @@ macro ``PairStyle()`` will associate the style name "lj/cut" with a factory function creating an instance of the ``PairLJCut`` class. -.. code-block:: C++ +.. code-block:: c++ // from force.h typedef Pair *(*PairCreator)(LAMMPS *); @@ -360,7 +360,7 @@ characters; "{:<8}" would do this as left aligned, "{:^8}" as centered, argument type must be compatible or else the {fmt} formatting code will throw an exception. Some format string examples are given below: -.. code-block:: C +.. code-block:: c++ auto mesg = fmt::format(" CPU time: {:4d}:{:02d}:{:02d}\n", cpuh, cpum, cpus); mesg = fmt::format("{:<8s}| {:<10.5g} | {:<10.5g} | {:<10.5g} |{:6.1f} |{:6.2f}\n", diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst new file mode 100644 index 0000000000..f60a688c5b --- /dev/null +++ b/doc/src/Developer_grid.rst @@ -0,0 +1,846 @@ +Use of distributed grids within style classes +--------------------------------------------- + +.. versionadded:: 22Dec2022 + +The LAMMPS source code includes two classes which facilitate the +creation and use of distributed grids. These are the Grid2d and +Grid3d classes in the src/grid2d.cpp.h and src/grid3d.cpp.h files +respectively. As the names imply, they are used for 2d or 3d +simulations, as defined by the :doc:`dimension ` command. + +The :doc:`Howto_grid ` page gives an overview of how +distributed grids are defined from a user perspective, lists LAMMPS +commands which use them, and explains how grid cell data is referenced +from an input script. Please read that page first as it motivates the +coding details discussed here. + +This doc page is for users who wish to write new styles (input script +commands) which use distributed grids. There are a variety of +material models and analysis methods which use atoms (or +coarse-grained particles) and grids in tandem. + +A *distributed* grid means each processor owns a subset of the grid +cells. In LAMMPS, the subset for each processor will be a sub-block +of grid cells with low and high index bounds in each dimension of the +grid. The union of the sub-blocks across all processors is the global +grid. + +More specifically, a grid point is defined for each cell (by default +the center point), and a processor owns a grid cell if its point is +within the processor's spatial sub-domain. The union of processor +sub-domains is the global simulation box. If a grid point is on the +boundary of two sub-domains, the lower processor owns the grid cell. A +processor may also store copies of ghost cells which surround its +owned cells. + +---------- + +Style commands +^^^^^^^^^^^^^^ + +Style commands which can define and use distributed grids include the +:doc:`compute `, :doc:`fix `, :doc:`pair `, +and :doc:`kspace ` styles. If you wish grid cell data +to persist across timesteps, then use a fix. If you wish grid cell +data to be accessible by other commands, then use a fix or compute. +Currently in LAMMPS, the :doc:`pair_style amoeba `, +:doc:`kspace_style pppm `, and :doc:`kspace_style msm +` commands use distributed grids but do not require +either of these capabilities; they thus create and use distributed +grids internally. Note that a pair style which needs grid cell data +to persist could be coded to work in tandem with a fix style which +provides that capability. + +The *size* of a grid is specified by the number of grid cells in each +dimension of the simulation domain. In any dimension the size can be +any value >= 1. Thus a 10x10x1 grid for a 3d simulation is +effectively a 2d grid, where each grid cell spans the entire +z-dimension. A 1x100x1 grid for a 3d simulation is effectively a 1d +grid, where grid cells are a series of thin xz slabs in the +y-dimension. It is even possible to define a 1x1x1 3d grid, though it +may be inefficient to use it in a computational sense. + +Note that the choice of grid size is independent of the number of +processors or their layout in a grid of processor sub-domains which +overlays the simulations domain. Depending on the distributed grid +size, a single processor may own many 1000s or no grid cells. + +A command can define multiple grids, each of a different size. Each +grid is an instantiation of the Grid2d or Grid3d class. + +The command also defines what data it will store for each grid it +creates and it allocates the multi-dimensional array(s) needed to +store the data. No grid cell data is stored within the Grid2d or +Grid3d classes. + +If a single value per grid cell is needed, the data array will have +the same dimension as the grid, i.e. a 2d array for a 2d grid, +likewise for 3d. If multiple values per grid cell are needed, the +data array will have one more dimension than the grid, i.e. a 3d array +for a 2d grid, or 4d array for a 3d grid. A command can choose to +define multiple data arrays for each grid it defines. + +---------- + +Grid data allocation and access +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The simplest way for a command to allocate and access grid cell data +is to use the *create_offset()* methods provided by the Memory class. +Arguments for these methods can be values returned by the +*setup_grid()* method (described below), which define the extent of +the grid cells (owned+ghost) the processor owns. These 4 methods +allocate memory for 2d (first two) and 3d (second two) grid data. The +two methods that end in "_one" allocate an array which stores a single +value per grid cell. The two that end in "_multi" allocate an array +which stores *Nvalues* per grid cell. + +.. code-block:: c++ + + // single value per cell for a 2d grid = 2d array + memory->create2d_offset(data2d_one, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "data2d_one"); + + // nvalues per cell for a 2d grid = 3d array + memory->create3d_offset_last(data2d_multi, nylo_out, nyhi_out, + nxlo_out, nxhi_out, nvalues, "data2d_multi"); + + // single value per cell for a 3d grid = 3d array + memory->create3d_offset(data3d_one, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, "data3d_one"); + + // nvalues per cell for a 3d grid = 4d array + memory->create4d_offset_last(data3d_multi, nzlo_out, nzhi_out, nylo_out, + nyhi_out, nxlo_out, nxhi_out, nvalues, + "data3d_multi"); + +Note that these multi-dimensional arrays are allocated as contiguous +chunks of memory where the x-index of the grid varies fastest, then y, +and the z-index slowest. For multiple values per grid cell, the +Nvalues are contiguous, so their index varies even faster than the +x-index. + +The key point is that the "offset" methods create arrays which are +indexed by the range of indices which are the bounds of the sub-block +of the global grid owned by this processor. This means loops like +these can be written in the caller code to loop over owned grid cells, +where the "i" loop bounds are the range of owned grid cells for the +processor. These are the bounds returned by the *setup_grid()* +method: + +.. code-block:: c++ + + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + data2d_one[iy][ix] = 0.0; + + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + for (int m = 0; m < nvalues; m++) + data2d_multi[iy][ix][m] = 0.0; + + for (int iz = izlo; iz <= izhi; iz++) + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + data3d_one[iz][iy][ix] = 0.0; + + for (int iz = izlo; iz <= izhi; iz++) + for (int iy = iylo; iy <= iyhi; iy++) + for (int ix = ixlo; ix <= ixhi; ix++) + for (int m = 0; m < nvalues; m++) + data3d_multi[iz][iy][ix][m] = 0.0; + +Simply replacing the "i" bounds with "o" bounds, also returned by the +*setup_grid()* method, would alter this code to loop over owned+ghost +cells (the entire allocated grid). + +---------- + +Grid class constructors +^^^^^^^^^^^^^^^^^^^^^^^ + +The following sub-sections describe the public methods of the Grid3d +class which a style command can invoke. The Grid2d methods are +similar; simply remove arguments which refer to the z-dimension. + +There are 2 constructors which can be used. They differ in the extra +i/o xyz lo/hi arguments: + +.. code-block:: c++ + + Grid3d(class LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz) + Grid3d(class LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, + int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi, + int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi) + +Both constructors take the LAMMPS instance pointer and a communicator +over which the grid will be distributed. Typically this is the +*world* communicator the LAMMPS instance is using. The +:doc:`kspace_style msm ` command creates a series of +grids, each of different size, which are partitioned across different +sub-communicators of processors. Both constructors are also passed +the global grid size: *gnx* by *gny* by *gnz*. + +The first constructor is used when the caller wants the Grid class to +partition the global grid across processors; the Grid class defines +which grid cells each processor owns and also which it stores as ghost +cells. A subsequent call to *setup_grid()*, discussed below, returns +this info to the caller. + +The second constructor allows the caller to define the extent of owned +and ghost cells, and pass them to the Grid class. The 6 arguments +which start with "i" are the inclusive lower and upper index bounds of +the owned (inner) grid cells this processor owns in each of the 3 +dimensions within the global grid. Owned grid cells are indexed from +0 to N-1 in each dimension. + +The 6 arguments which start with "o" are the inclusive bounds of the +owned+ghost (outer) grid cells it stores. If the ghost cells are on +the other side of a periodic boundary, then these indices may be < 0 +or >= N in any dimension, so that oxlo <= ixlo and ixhi >= ixhi is +always the case. + +For example, if Nx = 100, then a processor might pass ixlo=50, +ixhi=60, oxlo=48, oxhi=62 to the Grid class. Or ixlo=0, ixhi=10, +oxlo=-2, oxhi=13. If a processor owns no grid cells in a dimension, +then the ihi value should be specified as one less than the ilo value. + +Note that the only reason to use the second constructor is if the +logic for assigning ghost cells is too complex for the Grid class to +compute, using the various set() methods described next. Currently +only the kspace_style pppm/electrode and kspace_style msm commands use +the second constructor. + +---------- + +Grid class set methods +^^^^^^^^^^^^^^^^^^^^^^ + +The following methods affect how the Grid class computes which owned +and ghost cells are assigned to each processor. *Set_shift_grid()* is +the only method which influences owned cell assignment; all the rest +influence ghost cell assignment. These methods are only used with the +first constructor; they are ignored if the second constructor is used. +These methods must be called before the *setup_grid()* method is +invoked, because they influence its operation. + +.. code-block:: c++ + + void set_shift_grid(double shift); + void set_distance(double distance); + void set_stencil_atom(int lo, int hi); + void set_shift_atom(double shift_lo, double shift_hi); + void set_stencil_grid(int lo, int hi); + void set_zfactor(double factor); + +Processors own a grid cell if a point within the grid cell is inside +the processor's sub-domain. By default this is the center point of the +grid cell. The *set_shift_grid()* method can change this. The *shift* +argument is a value from 0.0 to 1.0 (inclusive) which is the offset of +the point within the grid cell in each dimension. The default is 0.5 +for the center of the cell. A value of 0.0 is the lower left corner +point; a value of 1.0 is the upper right corner point. There is +typically no need to change the default as it is optimal for +minimizing the number of ghost cells needed. + +If a processor maps its particles to grid cells, it needs to allow for +its particles being outside its sub-domain between reneighboring. The +*distance* argument of the *set_distance()* method sets the furthest +distance outside a processor's sub-domain which a particle can move. +Typically this is half the neighbor skin distance, assuming +reneighboring is done appropriately. This distance is used in +determining how many ghost cells a processor needs to store to enable +its particles to be mapped to grid cells. The default value is 0.0. + +Some commands, like the :doc:`kspace_style pppm ` +command, map values (charge in the case of PPPM) to a stencil of grid +cells beyond the grid cell the particle is in. The stencil extent may +be different in the low and high directions. The *set_stencil_atom()* +method defines the maximum values of those 2 extents, assumed to be +the same in each of the 3 dimensions. Both the lo and hi values are +specified as positive integers. The default values are both 0. + +Some commands, like the :doc:`kspace_style pppm ` +command, shift the position of an atom when mapping it to a grid cell, +based on the size of the stencil used to map values to the grid +(charge in the case of PPPM). The lo and hi arguments of the +*set_shift_atom()* method are the minimum shift in the low direction +and the maximum shift in the high direction, assumed to be the same in +each of the 3 dimensions. The shifts should be fractions of a grid +cell size with values between 0.0 and 1.0 inclusive. The default +values are both 0.0. See the src/pppm.cpp file for examples of these +lo/hi values for regular and staggered grids. + +Some methods like the :doc:`fix ttm/grid ` command, perform +finite difference kinds of operations on the grid, to diffuse electron +heat in the case of the two-temperature model (TTM). This operation +uses ghost grid values beyond the owned grid values the processor +updates. The *set_stencil_grid()* method defines the extent of this +stencil in both directions, assumed to be the same in each of the 3 +dimensions. Both the lo and hi values are specified as positive +integers. The default values are both 0. + +The kspace_style pppm commands allow a grid to be defined which +overlays a volume which extends beyond the simulation box in the z +dimension. This is for the purpose of modeling a 2d-periodic slab +(non-periodic in z) as if it were a larger 3d periodic system, +extended (with empty space) in the z dimension. The +:doc:`kspace_modify slab ` command is used to specify +the ratio of the larger volume to the simulation volume; a volume +ratio of ~3 is typical. For this kind of model, the PPPM caller sets +the global grid size *gnz* ~3x larger than it would be otherwise. +This same ratio is passed by the PPPM caller as the *factor* argument +to the Grid class via the *set_zfactor()* method (*set_yfactor()* for +2d grids). The Grid class will then assign ownership of the 1/3 of +grid cells that overlay the simulation box to the processors which +also overlay the simulation box. The remaining 2/3 of the grid cells +are assigned to processors whose sub-domains are adjacent to the upper +z boundary of the simulation box. + +---------- + +Grid class setup_grid method +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The *setup_grid()* method is called after the first constructor +(above) to partition the grid across processors, which determines +which grid cells each processor owns. It also calculates how many +ghost grid cells in each dimension and each direction each processor +needs to store. + +Note that this method is NOT called if the second constructor above is +used. In that case, the caller assigns owned and ghost cells to each +processor. + +Also note that this method must be invoked after any *set_*()* methods have +been used, since they can influence the assignment of owned and ghost +cells. + +.. code-block:: c++ + + void setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, int &izlo, int &izhi, + int &oxlo, int &oxhi, int &oylo, int &oyhi, int &ozlo, int &ozhi) + +The 6 return arguments which start with "i" are the inclusive lower +and upper index bounds of the owned (inner) grid cells this processor +owns in each of the 3 dimensions within the global grid. Owned grid +cells are indexed from 0 to N-1 in each dimension. + +The 6 return arguments which start with "o" are the inclusive bounds of +the owned+ghost cells it owns. If the ghost cells are on the other +side of a periodic boundary, then these indices may be < 0 or >= N in +any dimension, so that oxlo <= ixlo and ixhi >= ixhi is always the +case. + +---------- + +More grid class set methods +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The following 2 methods can be used to override settings made by the +constructors above. If used, they must be called called before the +*setup_comm()* method is invoked, since it uses the settings that +these methods override. In LAMMPS these methods are called by by the +:doc:`kspace_style msm ` command for the grids it +instantiates using the 2nd constructor above. + +.. code-block:: c++ + + void set_proc_neighs(int pxlo, int pxhi, int pylo, int pyhi, int pzlo, int pzhi) + void set_caller_grid(int fxlo, int fxhi, int fylo, int fyhi, int fzlo, int fzhi) + +The *set_proc_neighs()* method sets the processor IDs of the 6 +neighboring processors for each processor. Normally these would match +the processor grid neighbors which LAMMPS creates to overlay the +simulation box (the default). However, MSM excludes non-participating +processors from coarse grid communication when less processors are +used. This method allows MSM to override the default values. + +The *set_caller_grid()* method species the size of the data arrays the +caller allocates. Normally these would match the extent of the ghost +grid cells (the default). However the MSM caller allocates a larger +data array (more ghost cells) for its finest-level grid, for use in +other operations besides owned/ghost cell communication. This method +allows MSM to override the default values. + + +---------- + +Grid class get methods +^^^^^^^^^^^^^^^^^^^^^^ + +The following methods allow the caller to query the settings for a +specific grid, whether it created the grid or another command created +it. + +.. code-block:: c++ + + void get_size(int &nxgrid, int &nygrid, int &nzgrid); + void get_bounds_owned(int &xlo, int &xhi, int &ylo, int &yhi, int &zlo, int &zhi) + void get_bounds_ghost(int &xlo, int &xhi, int &ylo, int &yhi, int &zlo, int &zhi) + +The *get_size()* method returns the size of the global grid in each dimension. + +The *get_bounds_owned()* method return the inclusive index bounds of +the grid cells this processor owns. The values range from 0 to N-1 in +each dimension. These values are the same as the "i" values returned +by *setup_grid()*. + +The *get_bounds_ghost()* method return the inclusive index bounds of +the owned+ghost grid cells this processor stores. The owned cell +indices range from 0 to N-1, so these indices may be less than 0 or +greater than or equal to N in each dimension. These values are the +same as the "o" values returned by *setup_grid()*. + +---------- + +Grid class owned/ghost communication +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +If needed by the command, the following methods setup and perform +communication of grid data to/from neighboring processors. The +*forward_comm()* method sends owned grid cell data to the +corresponding ghost grid cells on other processors. The +*reverse_comm()* method sends ghost grid cell data to the +corresponding owned grid cells on another processor. The caller can +choose to sum ghost grid cell data to the owned grid cell or simply +copy it. + +.. code-block:: c++ + + void setup_comm(int &nbuf1, int &nbuf2) + void forward_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype); + void reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) + int ghost_adjacent(); + +The *setup_comm()* method must be called one time before performing +*forward* or *reverse* communication (multiple times if needed). It +returns two integers, which should be used to allocate two buffers. +The *nbuf1* and *nbuf2* values are the number of grid cells whose data +will be stored in two buffers by the Grid class when *forward* or +*reverse* communication is performed. The caller should thus allocate +them to a size large enough to hold all the data used in any single +forward or reverse communication operation it performs. Note that the +caller may allocate and communicate multiple data arrays for a grid it +instantiates. This size includes the bytes needed for the data type +of the grid data it stores, e.g. double precision values. + +The *forward_comm()* and *reverse_comm()* methods send grid cell data +from owned to ghost cells, or ghost to owned cells, respectively, as +described above. The *caller* argument should be one of these values +-- Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- +depending on the style of the caller class. The *ptr* argument is the +"this" pointer to the caller class. These 2 arguments are used to +call back to pack()/unpack() functions in the caller class, as +explained below. + +The *which* argument is a flag the caller can set which is passed to +the caller's pack()/unpack() methods. This allows a single callback +method to pack/unpack data for several different flavors of +forward/reverse communication, e.g. operating on different grids or +grid data. + +The *nper* argument is the number of values per grid cell to be +communicated. The *nbyte* argument is the number of bytes per value, +e.g. 8 for double-precision values. The *buf1* and *buf2* arguments +are the two allocated buffers described above. So long as they are +allocated for the maximum size communication, they can be re-used for +any *forward_comm()/reverse_comm()* call. The *datatype* argument is +the MPI_Datatype setting, which should match the buffer allocation and +the *nbyte* argument. E.g. MPI_DOUBLE for buffers storing double +precision values. + +To use the *forward_grid()* method, the caller must provide two +callback functions; likewise for use of the *reverse_grid()* methods. +These are the 4 functions, their arguments are all the same. + +.. code-block:: c++ + + void pack_forward_grid(int which, void *vbuf, int nlist, int *list); + void unpack_forward_grid(int which, void *vbuf, int nlist, int *list); + void pack_reverse_grid(int which, void *vbuf, int nlist, int *list); + void unpack_reverse_grid(int which, void *vbuf, int nlist, int *list); + +The *which* argument is set to the *which* value of the +*forward_comm()* or *reverse_comm()* calls. It allows the pack/unpack +function to select what data values to pack/unpack. *Vbuf* is the +buffer to pack/unpack the data to/from. It is a void pointer so that +the caller can cast it to whatever data type it chooses, e.g. double +precision values. *Nlist* is the number of grid cells to pack/unpack +and *list* is a vector (nlist in length) of offsets to where the data +for each grid cell resides in the caller's data arrays, which is best +illustrated with an example from the src/EXTRA-FIX/fix_ttm_grid.cpp +class which stores the scalar electron temperature for 3d system in a +3d grid (one value per grid cell): + +.. code-block:: c++ + + void FixTTMGrid::pack_forward_grid(int /*which*/, void *vbuf, int nlist, int *list) + { + auto buf = (double *) vbuf; + double *src = &T_electron[nzlo_out][nylo_out][nxlo_out]; + for (int i = 0; i < nlist; i++) buf[i] = src[list[i]]; + } + +In this case, the *which* argument is not used, *vbuf* points to a +buffer of doubles, and the electron temperature is stored by the +FixTTMGrid class in a 3d array of owned+ghost cells called T_electron. +That array is allocated by the *memory->create_3d_offset()* method +described above so that the first grid cell it stores is indexed as +T_electron[nzlo_out][nylo_out][nxlo_out]. The *nlist* values in +*list* are integer offsets from that first grid cell. Setting *src* +to the address of the first cell allows those offsets to be used to +access the temperatures to pack into the buffer. + +Here is a similar portion of code from the src/fix_ave_grid.cpp class +which can store two kinds of data, a scalar count of atoms in a grid +cell, and one or more grid-cell-averaged atom properties. The code +from its *unpack_reverse_grid()* function for 2d grids and multiple +per-atom properties per grid cell (*nvalues*) is shown here: + +.. code-block:: c++ + + void FixAveGrid::unpack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) + { + auto buf = (double *) vbuf; + double *count,*data,*values; + count = &count2d[nylo_out][nxlo_out]; + data = &array2d[nylo_out][nxlo_out][0]; + m = 0; + for (i = 0; i < nlist; i++) { + count[list[i]] += buf[m++]; + values = &data[nvalues*list[i]]; + for (j = 0; j < nvalues; j++) + values[j] += buf[m++]; + } + } + +Both the count and the multiple values per grid cell are communicated +in *vbuf*. Note that *data* is now a pointer to the first value in +the first grid cell. And *values* points to where the first value in +*data* is for an offset of grid cells, calculated by multiplying +*nvalues* by *list[i]*. Finally, because this is reverse +communication, the communicated buffer values are summed to the caller +values. + +The *ghost_adjacent()* method returns a 1 if every processor can +perform the necessary owned/ghost communication with only its nearest +neighbor processors (4 in 2d, 6 in 3d). It returns a 0 if any +processor's ghost cells extend further than nearest neighbor +processors. + +This can be checked by callers who have the option to change the +global grid size to insure more efficient nearest-neighbor-only +communication if they wish. In this case, they instantiate a grid of +a given size (resolution), then invoke *setup_comm()* followed by +*ghost_adjacent()*. If the ghost cells are not adjacent, they destroy +the grid instance and start over with a higher-resolution grid. +Several of the :doc:`kspace_style pppm ` command +variants have this option. + +---------- + +Grid class remap methods for load balancing +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The following methods are used when a load-balancing operation, +triggered by the :doc:`balance ` or :doc:`fix balance +` commands, changes the partitioning of the simulation +domain into processor sub-domains. + +In order to work with load-balancing, any style command (compute, fix, +pair, or kspace style) which allocates a grid and stores per-grid data +should define a *reset_grid()* method; it takes no arguments. It will +be called by the two balance commands after they have reset processor +sub-domains and migrated atoms (particles) to new owning processors. +The *reset_grid()* method will typically perform some or all of the +following operations. See the src/fix_ave_grid.cpp and +src/EXTRA_FIX/fix_ttm_grid.cpp files for examples of *reset_grid()* +methods, as well as the *pack_remap_grid()* and *unpack_remap_grid()* +functions. + +First, the *reset_grid()* method can instantiate new grid(s) of the +same global size, then call *setup_grid()* to partition them via the +new processor sub-domains. At this point, it can invoke the +*identical()* method which compares the owned and ghost grid cell +index bounds between two grids, the old grid passed as a pointer +argument, and the new grid whose *identical()* method is being called. +It returns 1 if the indices match on all processors, otherwise 0. If +they all match, then the new grids can be deleted; the command can +continue to use the old grids. + +If not, then the command should allocate new grid data array(s) which +depend on the new partitioning. If the command does not need to +persist its grid data from the old partitioning to the new one, then +the command can simply delete the old data array(s) and grid +instance(s). It can then return. + +If the grid data does need to persist, then the data for each grid +needs to be "remapped" from the old grid partitioning to the new grid +partitioning. The *setup_remap()* and *remap()* methods are used for +that purpose. + +.. code-block:: c++ + + int identical(Grid3d *old); + void setup_remap(Grid3d *old, int &nremap_buf1, int &nremap_buf2) + void remap(int caller, void *ptr, int which, int nper, int nbyte, + void *buf1, void *buf2, MPI_Datatype datatype) + +The arguments to these methods are identical to those for +the *setup_comm()* and *forward_comm()* or *reverse_comm()* methods. +However the returned *nremap_buf1* and *nremap2_buf* values will be +different than the *nbuf1* and *nbuf2* values. They should be used to +allocate two different remap buffers, separate from the owned/ghost +communication buffers. + +To use the *remap()* method, the caller must provide two +callback functions: + +.. code-block:: c++ + + void pack_remap_grid(int which, void *vbuf, int nlist, int *list); + void unpack_remap_grid(int which, void *vbuf, int list, int *list); + +Their arguments are identical to those for the *pack_forward_grid()* +and *unpack_forward_grid()* callback functions (or the reverse +variants) discussed above. Normally, both these methods pack/unpack +all the data arrays for a given grid. The *which* argument of the +*remap()* method sets the *which* value for the pack/unpack functions. +If the command instantiates multiple grids (of different sizes), it +can be used within the pack/unpack methods to select which grid's data +is being remapped. + +Note that the *pack_remap_grid()* function must copy values from the +OLD grid data arrays into the *vbuf* buffer. The *unpack_remap_grid()* +function must copy values from the *vbuf* buffer into the NEW grid +data arrays. + +After the remap operation for grid cell data has been performed, the +*reset_grid()* method can deallocate the two remap buffers it created, +and can then exit. + +---------- + +Grid class I/O methods +^^^^^^^^^^^^^^^^^^^^^^ + +There are two I/O methods in the Grid classes which can be used to +read and write grid cell data to files. The caller can decide on the +precise format of each file, e.g. whether header lines are prepended +or comment lines are allowed. Fundamentally, the file should contain +one line per grid cell for the entire global grid. Each line should +contain identifying info as to which grid cell it is, e.g. a unique +grid cell ID or the ix,iy,iz indices of the cell within a 3d grid. +The line should also contain one or more data values which are stored +within the grid data arrays created by the command + +For grid cell IDs, the LAMMPS convention is that the IDs run from 1 to +N, where N = Nx * Ny for 2d grids and N = Nx * Ny * Nz for 3d grids. +The x-index of the grid cell varies fastest, then y, and the z-index +varies slowest. So for a 10x10x10 grid the cell IDs from 901-1000 +would be in the top xy layer of the z dimension. + +The *read_file()* method does something simple. It reads a chunk of +consecutive lines from the file and passes them back to the caller to +process. The caller provides a *unpack_read_grid()* function for this +purpose. The function checks the grid cell ID or indices and only +stores grid cell data for the grid cells it owns. + +The *write_file()* method does something slightly more complex. Each +processor packs the data for its owned grid cells into a buffer. The +caller provides a *pack_write_grid()* function for this purpose. The +*write_file()* method then loops over all processors and each sends +its buffer one at a time to processor 0, along with the 3d (or 2d) +index bounds of its grid cell data within the global grid. Processor +0 calls back to the *unpack_write_grid()* function provided by the +caller with the buffer. The function writes one line per grid cell to +the file. + +See the src/EXTRA_FIX/fix_ttm_grid.cpp file for examples of now both +these methods are used to read/write electron temperature values +from/to a file, as well as for implementations of the the pack/unpack +functions described below. + +Here are the details of the two I/O methods and the 3 callback +functions. See the src/fix_ave_grid.cpp file for examples of all of +them. + +.. code-block:: c++ + + void read_file(int caller, void *ptr, FILE *fp, int nchunk, int maxline) + void write_file(int caller, void *ptr, int which, + int nper, int nbyte, MPI_Datatype datatype + +The *caller* argument in both methods should be one of these values -- +Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- +depending on the style of the caller class. The *ptr* argument in +both methods is the "this" pointer to the caller class. These 2 +arguments are used to call back to pack()/unpack() functions in the +caller class, as explained below. + +For the *read_file()* method, the *fp* argument is a file pointer to +the file to be read from, opened on processor 0 by the caller. +*Nchunk* is the number of lines to read per chunk, and *maxline* is +the maximum number of characters per line. The Grid class will +allocate a buffer for storing chunks of lines based on these values. + +For the *write_file()* method, the *which* argument is a flag the +caller can set which is passed back to the caller's pack()/unpack() +methods. If the command instantiates multiple grids (of different +sizes), this flag can be used within the pack/unpack methods to select +which grid's data is being written out (presumably to different +files). the *nper* argument is the number of values per grid cell to +be written out. The *nbyte* argument is the number of bytes per +value, e.g. 8 for double-precision values. The *datatype* argument is +the MPI_Datatype setting, which should match the *nbyte* argument. +E.g. MPI_DOUBLE for double precision values. + +To use the *read_grid()* method, the caller must provide one callback +function. To use the *write_grid()* method, it provides two callback +functions: + +.. code-block:: c++ + + int unpack_read_grid(int nlines, char *buffer) + void pack_write_grid(int which, void *vbuf) + void unpack_write_grid(int which, void *vbuf, int *bounds) + +For *unpack_read_grid()* the *nlines* argument is the number of lines +of character data read from the file and contained in *buffer*. The +lines each include a newline character at the end. When the function +processes the lines, it may choose to skip some of them (header or +comment lines). It returns an integer count of the number of grid +cell lines it processed. This enables the Grid class *read_file()* +method to know when it has read the correct number of lines. + +For *pack_write_grid()* and *unpack_write_grid()*, the *vbuf* argument +is the buffer to pack/unpack data to/from. It is a void pointer so +that the caller can cast it to whatever data type it chooses, +e.g. double precision values. the *which* argument is set to the +*which* value of the *write_file()* method. It allows the caller to +choose which grid data to operate on. + +For *unpack_write_grid()*, the *bounds* argument is a vector of 4 or 6 +integer grid indices (4 for 2d, 6 for 3d). They are the +xlo,xhi,ylo,yhi,zlo,zhi index bounds of the portion of the global grid +which the *vbuf* holds owned grid cell data values for. The caller +should loop over the values in *vbuf* with a double loop (2d) or +triple loop (3d), similar to the code snippets listed above. The +x-index varies fastest, then y, and the z-index slowest. If there are +multiple values per grid cell, the index for those values varies +fastest of all. The caller can add the x,y,z indices of the grid cell +(or the corresponding grid cell ID) to the data value(s) written as +one line to the output file. + +---------- + +Style class grid access methods +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +A style command can enable its grid cell data to be accessible from +other commands. For example :doc:`fix ave/grid ` or +:doc:`dump grid ` or :doc:`dump grid/vtk `. Those +commands access the grid cell data by using a *grid reference* in +their input script syntax, as described on the :doc:`Howto_grid +` doc page. They look like this: + +* c_ID:gname:dname +* c_ID:gname:dname[I] +* f_ID:gname:dname +* f_ID:gname:dname[I] + +Each grid a command instantiates has a unique *gname*, defined by the +command. Likewise each grid cell data structure (scalar or vector) +associated with a grid has a unique *dname*, also defined by the +command. + +To provide access to its grid cell data, a style command needs to +implement the following 4 methods: + +.. code-block:: c++ + + int get_grid_by_name(const std::string &name, int &dim); + void *get_grid_by_index(int index); + int get_griddata_by_name(int igrid, const std::string &name, int &ncol); + void *get_griddata_by_index(int index); + +Currently only computes and fixes can implement these methods. If it +does so, the compute of fix should also set the variable +*pergrid_flag* to 1. See any of the compute or fix commands which set +"pergrid_flag = 1" for examples of how these 4 functions can be +implemented. + +The *get_grid_by_name()* method takes a grid name as input and returns +two values. The *dim* argument is returned as 2 or 3 for the +dimensionality of the grid. The function return is a grid index from +0 to G-1 where *G* is the number of grids the command instantiates. A +value of -1 is returned if the grid name is not recognized. + +The *get_grid_by_index()* method is called after the +*get_grid_by_name()* method, using the grid index it returned as its +argument. This method will return a pointer to the Grid2d or Grid3d +class. The caller can use this to query grid attributes, such as the +global size of the grid. The :doc:`dump grid ` to insure each +its grid reference arguments are for grids of the same size. + +The *get_griddata_by_name()* method takes a grid index *igrid* and a +data name as input. It returns two values. The *ncol* argument is +returned as a 0 if the grid data is a single value (scalar) per grid +cell, or an integer M > 0 if there are M values (vector) per grid +cell. Note that even if M = 1, it is still a 1-length vector, not a +scalar. The function return is a data index from 0 to D-1 where *D* +is the number of data sets associated with that grid by the command. +A value of -1 is returned if the data name is not recognized. + +The *get_griddata_by_index()* method is called after the +*get_griddata_by_name()* method, using the data index it returned as +its argument. This method will return a pointer to the +multi-dimensional array which stores the requested data. + +As in the discussion above of the Memory class *create_offset()* +methods, the dimensionality of the array associated with the returned +pointer depends on whether it is a 2d or 3d grid and whether there is +a single or multiple values stored for each grid cell: + +* single value per cell for a 2d grid = 2d array pointer +* multiple values per cell for a 2d grid = 3d array pointer +* single value per cell for a 3d grid = 3d array pointer +* multiple values per cell for a 3d grid = 4d array pointer + +The caller will typically access the data by casting the void pointer +to the corresponding array pointer and using nested loops in x,y,z +between owned or ghost index bounds returned by the +*get_bounds_owned()* or *get_bounds_ghost()* methods to index into the +array. Example code snippets with this logic were listed above, + +---------- + +Final notes +^^^^^^^^^^^ + +Finally, here are some additional issues to pay attention to for +writing any style command which uses distributed grids via the Grid2d +or Grid3d class. + +The command destructor should delete all instances of the Grid class, +any buffers it allocated for forward/reverse or remap communication, +and any data arrays it allocated to store grid cell data. + +If a command is intended to work for either 2d or 3d simulations, then +it should have logic to instantiate either 2d or 3d grids and their +associated data arrays, depending on the dimension of the simulation +box. The :doc:`fix ave/grid ` command is an example of +such a command. + +When a command maps its particles to the grid and updates grid cell +values, it should check that it is not updating or accessing a grid +cell value outside the range of its owned+ghost cells, and generate an +error message if that is the case. This could happen, for example, if +a particle has moved further than half the neighbor skin distance, +because the neighbor list update criterion are not adequate to prevent +it from happening. See the src/KSPACE/pppm.cpp file and its +*particle_map()* method for an example of this kind of error check. diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 2b3375265f..a781737d6f 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -105,7 +105,7 @@ list, where each pair of atoms is listed only once (except when the pairs straddling sub-domains or periodic boundaries will be listed twice). Thus these are the default settings when a neighbor list request is created in: -.. code-block:: C++ +.. code-block:: c++ void Pair::init_style() { @@ -129,7 +129,7 @@ neighbor list request to the specific needs of a style an additional request flag is needed. The :doc:`tersoff ` pair style, for example, needs a "full" neighbor list: -.. code-block:: C++ +.. code-block:: c++ void PairTersoff::init_style() { @@ -141,7 +141,7 @@ When a pair style supports r-RESPA time integration with different cutoff region the request flag may depend on the corresponding r-RESPA settings. Here an example from pair style lj/cut: -.. code-block:: C++ +.. code-block:: c++ void PairLJCut::init_style() { @@ -160,7 +160,7 @@ Granular pair styles need neighbor lists based on particle sizes and not cutoff and also may require to have the list of previous neighbors available ("history"). For example with: -.. code-block:: C++ +.. code-block:: c++ if (use_history) neighbor->add_request(this, NeighConst::REQ_SIZE | NeighConst::REQ_HISTORY); else neighbor->add_request(this, NeighConst::REQ_SIZE); @@ -170,7 +170,7 @@ settings each request can set an id which is then used in the corresponding ``init_list()`` function to assign it to the suitable pointer variable. This is done for example by the :doc:`pair style meam `: -.. code-block:: C++ +.. code-block:: c++ void PairMEAM::init_style() { @@ -189,7 +189,7 @@ just once) and this can also be indicated by a flag. As an example here is the request from the ``FixPeriNeigh`` class which is created internally by :doc:`Peridynamics pair styles `: -.. code-block:: C++ +.. code-block:: c++ neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); @@ -198,7 +198,7 @@ than what is usually inferred from the pair style settings (largest cutoff of all pair styles plus neighbor list skin). The following is used in the :doc:`compute rdf ` command implementation: -.. code-block:: C++ +.. code-block:: c++ if (cutflag) neighbor->add_request(this, NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh); @@ -212,7 +212,7 @@ for printing the neighbor list summary the name of the requesting command should be set. Below is the request from the :doc:`delete atoms ` command: -.. code-block:: C++ +.. code-block:: c++ neighbor->add_request(this, "delete_atoms", NeighConst::REQ_FULL); diff --git a/doc/src/Developer_parallel.rst b/doc/src/Developer_parallel.rst index c7bfcfca9e..f649920dc5 100644 --- a/doc/src/Developer_parallel.rst +++ b/doc/src/Developer_parallel.rst @@ -3,9 +3,9 @@ Parallel algorithms LAMMPS is designed to enable running simulations in parallel using the MPI parallel communication standard with distributed data via domain -decomposition. The parallelization aims to be efficient result in good -strong scaling (= good speedup for the same system) and good weak -scaling (= the computational cost of enlarging the system is +decomposition. The parallelization aims to be efficient, and resulting +in good strong scaling (= good speedup for the same system) and good +weak scaling (= the computational cost of enlarging the system is proportional to the system size). Additional parallelization using GPUs or OpenMP can also be applied within the sub-domain assigned to an MPI process. For clarity, most of the following illustrations show the 2d diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 36fdd010b3..dd5431507e 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -95,7 +95,7 @@ a class ``PairMorse2`` in the files ``pair_morse2.h`` and ``pair_morse2.cpp`` with the factory function and initialization function would look like this: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" #include "version.h" @@ -141,7 +141,7 @@ list of argument strings), then the pointer type is ``lammpsplugin_factory2`` and it must be assigned to the *creator.v2* member of the plugin struct. Below is an example for that: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" #include "version.h" @@ -176,7 +176,7 @@ demonstrated in the following example, which also shows that the implementation of the plugin class may be within the same source file as the plugin interface code: -.. code-block:: C++ +.. code-block:: c++ #include "lammpsplugin.h" diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index aff6128e9c..9886e9e4b4 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -194,7 +194,7 @@ macro. These tests operate by capturing the screen output when executing the failing command and then comparing that with a provided regular expression string pattern. Example: -.. code-block:: C++ +.. code-block:: c++ TEST_F(SimpleCommandsTest, UnknownCommand) { @@ -249,7 +249,7 @@ MPI support. These include tests where LAMMPS is run in multi-partition mode or only on a subset of the MPI world communicator. The CMake script code for adding this kind of test looks like this: -.. code-block:: CMake +.. code-block:: cmake if (BUILD_MPI) add_executable(test_library_mpi test_library_mpi.cpp) @@ -489,7 +489,7 @@ to update the YAML files. Running a command like .. code-block:: bash - $ test_pair_style mol-pair-lennard_mdf.yaml -g new.yaml + test_pair_style mol-pair-lennard_mdf.yaml -g new.yaml will read the settings from the ``mol-pair-lennard_mdf.yaml`` file and then compute the reference data and write a new file with to ``new.yaml``. If this step fails, @@ -500,13 +500,13 @@ It is also possible to do an update in place with: .. code-block:: bash - $ test_pair_style mol-pair-lennard_mdf.yaml -u + test_pair_style mol-pair-lennard_mdf.yaml -u And one can finally run the full set of tests with: .. code-block:: bash - $ test_pair_style mol-pair-lennard_mdf.yaml + test_pair_style mol-pair-lennard_mdf.yaml This will just print a summary of the groups of tests. When using the "-v" flag the test will also keep any LAMMPS output and when using the "-s" flag, there diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 90a138d2cf..6089969c38 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -25,6 +25,7 @@ Available topics in mostly chronological order are: - `Simplified and more compact neighbor list requests`_ - `Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM`_ - `Use Output::get_dump_by_id() instead of Output::find_dump()`_ +- `Refactored grid communication using Grid3d/Grid2d classes instead of GridComm`_ ---- @@ -61,7 +62,7 @@ header file needs to be updated accordingly. Old: -.. code-block:: C++ +.. code-block:: c++ int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { @@ -75,7 +76,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { @@ -112,14 +113,14 @@ Example from a pair style: Old: -.. code-block:: C++ +.. code-block:: c++ if (eflag || vflag) ev_setup(eflag, vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; New: -.. code-block:: C++ +.. code-block:: c++ ev_init(eflag, vflag); @@ -142,14 +143,14 @@ when they are called from only one or a subset of the MPI processes. Old: -.. code-block:: C++ +.. code-block:: c++ val = force->numeric(FLERR, arg[1]); num = force->inumeric(FLERR, arg[2]); New: -.. code-block:: C++ +.. code-block:: c++ val = utils::numeric(FLERR, true, arg[1], lmp); num = utils::inumeric(FLERR, false, arg[2], lmp); @@ -183,14 +184,14 @@ copy them around for simulations. Old: -.. code-block:: C++ +.. code-block:: c++ fp = force->open_potential(filename); fp = fopen(filename, "r"); New: -.. code-block:: C++ +.. code-block:: c++ fp = utils::open_potential(filename, lmp); @@ -207,7 +208,7 @@ Example: Old: -.. code-block:: C++ +.. code-block:: c++ if (fptr == NULL) { char str[128]; @@ -217,7 +218,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ if (fptr == nullptr) error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror()); @@ -237,7 +238,7 @@ an example from the ``FixWallReflect`` class: Old: -.. code-block:: C++ +.. code-block:: c++ FixWallReflect(class LAMMPS *, int, char **); virtual ~FixWallReflect(); @@ -247,7 +248,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ FixWallReflect(class LAMMPS *, int, char **); ~FixWallReflect() override; @@ -271,7 +272,7 @@ the type of the "this" pointer argument. Old: -.. code-block:: C++ +.. code-block:: c++ comm->forward_comm_pair(this); comm->forward_comm_fix(this); @@ -284,7 +285,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ comm->forward_comm(this); comm->reverse_comm(this); @@ -304,7 +305,7 @@ requests can be :doc:`found here `. Example from the Old: -.. code-block:: C++ +.. code-block:: c++ int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; @@ -317,7 +318,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); if (cutflag) req->set_cutoff(mycutneigh); @@ -340,7 +341,7 @@ these are internal fixes, there is no user visible change. Old: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store.h" @@ -351,7 +352,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store_peratom.h" @@ -362,7 +363,7 @@ New: Old: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store.h" @@ -373,7 +374,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ #include "fix_store_global.h" @@ -396,7 +397,7 @@ the dump directly. Example: Old: -.. code-block:: C++ +.. code-block:: c++ int idump = output->find_dump(arg[iarg+1]); if (idump < 0) @@ -412,7 +413,7 @@ Old: New: -.. code-block:: C++ +.. code-block:: c++ auto idump = output->get_dump_by_id(arg[iarg+1]); if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]); @@ -423,3 +424,56 @@ New: if (dumpflag) for (auto idump : dumplist) idump->write(); This change is **required** or else the code will not compile. + +Refactored grid communication using Grid3d/Grid2d classes instead of GridComm +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 22Dec2022 + +The ``GridComm`` class was for creating and communicating distributed +grids was replaced by the ``Grid3d`` class with added functionality. +A ``Grid2d`` class was also added for additional flexibility. + +The new functionality and commands using the two grid classes are +discussed on the following documentation pages: + +- :doc:`Howto_grid` +- :doc:`Developer_grid` + +If you have custom LAMMPS code, which uses the GridComm class, here are some notes +on how to adapt it for using the Grid3d class. + +(1) The constructor has changed to allow the ``Grid3d`` / ``Grid2d`` + classes to partition the global grid across processors, both for + owned and ghost grid cells. Previously any class which called + ``GridComm`` performed the partitioning itself and that information + was passed in the ``GridComm::GridComm()`` constructor. There are + several "set" functions which can be called to alter how ``Grid3d`` + / ``Grid2d`` perform the partitioning. They should be sufficient + for most use cases of the grid classes. + +(2) The partitioning is triggered by the ``setup_grid()`` method. + +(3) The ``setup()`` method of the ``GridComm`` class has been replaced + by the ``setup_comm()`` method in the new grid classes. The syntax + for the ``forward_comm()`` and ``reverse_comm()`` methods is + slightly altered as is the syntax of the associated pack/unpack + callback methods. But the functionality of these operations is the + same as before. + +(4) The new ``Grid3d`` / ``Grid2d`` classes have additional + functionality for dynamic load-balancing of grids and their + associated data across processors. This did not exist in the + ``GridComm`` class. + +This and more is explained in detail on the :doc:`Developer_grid` page. +The following LAMMPS source files can be used as illustrative examples +for how the new grid classes are used by computes, fixes, and various +KSpace solvers which use distributed FFT grids: + +- ``src/fix_ave_grid.cpp`` +- ``src/compute_property_grid.cpp`` +- ``src/EXTRA-FIX/fix_ttm_grid.cpp`` +- ``src/KSPACE/pppm.cpp`` + +This change is **required** or else the code will not compile. diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index b92d817d87..35a763b7a1 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -133,6 +133,9 @@ and parsing files or arguments. .. doxygenfunction:: trim_comment :project: progguide +.. doxygenfunction:: strip_style_suffix + :project: progguide + .. doxygenfunction:: star_subst :project: progguide @@ -211,6 +214,9 @@ Argument processing .. doxygenfunction:: expand_args :project: progguide +.. doxygenfunction:: parse_grid_id + :project: progguide + .. doxygenfunction:: expand_type :project: progguide @@ -317,7 +323,7 @@ are all "whitespace" characters, i.e. the space character, the tabulator character, the carriage return character, the linefeed character, and the form feed character. -.. code-block:: C++ +.. code-block:: c++ :caption: Tokenizer class example listing entries of the PATH environment variable #include "tokenizer.h" @@ -349,7 +355,7 @@ tokenizer into a ``try`` / ``catch`` block to handle errors. The when a (type of) number is requested as next token that is not compatible with the string representing the next word. -.. code-block:: C++ +.. code-block:: c++ :caption: ValueTokenizer class example with exception handling #include "tokenizer.h" @@ -427,7 +433,7 @@ one or two array indices "[]" with numbers > 0. A typical code segment would look like this: -.. code-block:: C++ +.. code-block:: c++ :caption: Usage example for ArgInfo class int nvalues = 0; @@ -476,7 +482,7 @@ open the file, and will call the :cpp:class:`LAMMPS_NS::Error` class in case of failures to read or to convert numbers, so that LAMMPS will be aborted. -.. code-block:: C++ +.. code-block:: c++ :caption: Use of PotentialFileReader class in pair style coul/streitz PotentialFileReader reader(lmp, file, "coul/streitz"); @@ -555,7 +561,7 @@ chunk size needs to be known in advance, 2) with :cpp:func:`MyPage::vget() its size is registered later with :cpp:func:`MyPage::vgot() `. -.. code-block:: C++ +.. code-block:: c++ :caption: Example of using :cpp:class:`MyPage ` #include "my_page.h" diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst index bdc6559060..c374ec2e77 100644 --- a/doc/src/Developer_write.rst +++ b/doc/src/Developer_write.rst @@ -26,7 +26,7 @@ constructor with the signature: ``FixPrintVel(class LAMMPS *, int, char **)``. Every fix must be registered in LAMMPS by writing the following lines of code in the header before include guards: -.. code-block:: c +.. code-block:: c++ #ifdef FIX_CLASS // clang-format off @@ -47,7 +47,7 @@ keyword when it parses the input script. Let's write a simple fix which will print the average velocity at the end of each timestep. First of all, implement a constructor: -.. code-block:: C++ +.. code-block:: c++ FixPrintVel::FixPrintVel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) @@ -72,7 +72,7 @@ in the Fix class called ``nevery`` which specifies how often the method The next method we need to implement is ``setmask()``: -.. code-block:: C++ +.. code-block:: c++ int FixPrintVel::setmask() { @@ -87,7 +87,7 @@ during execution. The constant ``END_OF_STEP`` corresponds to the are called during a timestep and the order in which they are called are shown in the previous section. -.. code-block:: C++ +.. code-block:: c++ void FixPrintVel::end_of_step() { @@ -143,7 +143,7 @@ The group membership information of an atom is contained in the *mask* property of and atom and the bit corresponding to a given group is stored in the groupbit variable which is defined in Fix base class: -.. code-block:: C++ +.. code-block:: c++ for (int i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) { @@ -174,7 +174,7 @@ to store positions of atoms from previous timestep, we need to add ``double** xold`` to the header file. Than add allocation code to the constructor: -.. code-block:: C++ +.. code-block:: c++ FixSavePos::FixSavePos(LAMMPS *lmp, int narg, char **arg), xold(nullptr) { @@ -190,7 +190,7 @@ to the constructor: Implement the aforementioned methods: -.. code-block:: C++ +.. code-block:: c++ double FixSavePos::memory_usage() { diff --git a/doc/src/Errors_debug.rst b/doc/src/Errors_debug.rst index 787f3f6b34..ad0e5404e5 100644 --- a/doc/src/Errors_debug.rst +++ b/doc/src/Errors_debug.rst @@ -40,7 +40,7 @@ We use it to show how to identify the origin of a segmentation fault. After recompiling LAMMPS and running the input you should get something like this: -.. code-block:: +.. code-block:: console $ ./lmp -in in.melt LAMMPS (19 Mar 2020) @@ -90,8 +90,9 @@ it. When it reaches the code causing the segmentation fault, it will stop with a message why it stopped, print the current line of code, and drop back to the GDB prompt. -.. code-block:: +.. code-block:: console + (gdb) run [...] Setting up Verlet run ... Unit style : lj @@ -106,7 +107,7 @@ drop back to the GDB prompt. Now typing the command "where" will show the stack of functions starting from the current function back to "main()". -.. code-block:: +.. code-block:: console (gdb) where #0 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x829740, eflag=1, vflag=) at /home/akohlmey/compile/lammps/src/pair_lj_cut.cpp:139 @@ -124,7 +125,7 @@ You can also print the value of variables and see if there is anything unexpected. Segmentation faults, for example, commonly happen when a pointer variable is not assigned and still initialized to NULL. -.. code-block:: +.. code-block:: console (gdb) print x $1 = (double **) 0x7ffff7ca1010 @@ -153,7 +154,7 @@ utility to the current folder. Example: ``coredumpctl -o core dump lmp``. Now you can launch the debugger to load the executable, its debug info and the core dump and drop you to a prompt like before. -.. code-block:: +.. code-block:: console $ gdb lmp core Reading symbols from lmp... @@ -186,7 +187,7 @@ recommended to redirect the valgrind output to a file (e.g. with process ID) so that the messages of the multiple valgrind instances to the console are not mixed. -.. code-block:: +.. code-block:: console $ valgrind ./lmp -in in.melt ==1933642== Memcheck, a memory error detector diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index ec54a594d1..eaef02aa71 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -5,55 +5,58 @@ The :f:mod:`LIBLAMMPS` module provides an interface to call LAMMPS from Fortran. It is based on the LAMMPS C library interface and requires a fully Fortran 2003-compatible compiler to be compiled. It is designed to be self-contained and not require any support functions written in C, -C++, or Fortran other than those in the C library interface and the module -itself. +C++, or Fortran other than those in the C library interface and the +LAMMPS Fortran module itself. While C libraries have a defined binary interface (ABI) and can thus be -used from multiple compiler versions from different vendors as long -as they are compatible with the hosting operating system, the same is -not true for Fortran programs. Thus, the LAMMPS Fortran module needs to be +used from multiple compiler versions from different vendors as long as +they are compatible with the hosting operating system, the same is not +true for Fortran programs. Thus, the LAMMPS Fortran module needs to be compiled alongside the code using it from the source code in -``fortran/lammps.f90``. When linking, you also need to -:doc:`link to the LAMMPS library `. A typical command line -for a simple program using the Fortran interface would be: +``fortran/lammps.f90`` *and* with the same compiler used to build the +rest of the Fortran code that interfaces to LAMMPS. When linking, you +also need to :doc:`link to the LAMMPS library `. A typical +command line for a simple program using the Fortran interface would be: .. code-block:: bash mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps Please note that the MPI compiler wrapper is only required when the -calling the library from an MPI-parallelized program. Otherwise, using -the plain Fortran compiler (gfortran, ifort, flang, etc.) will suffice. -It may be necessary to link to additional libraries, depending on how -LAMMPS was configured and whether the LAMMPS library :doc:`was compiled -as a static or dynamic library `. +calling the library *from* an MPI-parallelized program. Otherwise, +using the plain Fortran compiler (gfortran, ifort, flang, etc.) will +suffice, since there are no direct references to MPI library features, +definitions and subroutine calls; MPI communicators are referred to by +their integer index representation as required by the Fortran MPI +interface. It may be necessary to link to additional libraries, +depending on how LAMMPS was configured and whether the LAMMPS library +:doc:`was compiled as a static or dynamic library `. If the LAMMPS library itself has been compiled with MPI support, the -resulting executable will still be able to run LAMMPS in parallel with -``mpirun``, ``mpiexec`` or equivalent. Please also note that the order -of the source files matters: the ``lammps.f90`` file needs to be -compiled first, since it provides the :f:mod:`LIBLAMMPS` module that is -imported by the Fortran code that uses the interface. A working example -can be found together with equivalent examples in C and C++ in the -``examples/COUPLE/simple`` folder of the LAMMPS distribution. +resulting executable will be able to run LAMMPS in parallel with +``mpirun``, ``mpiexec``, or equivalent. This may be either on the +"world" communicator or a sub-communicator created by the calling +Fortran code. If, on the other hand, the LAMMPS library has been +compiled **without** MPI support, each LAMMPS instance will run +independently using just one processor. -.. versionadded:: 9Oct2020 +Please also note that the order of the source files matters: the +``lammps.f90`` file needs to be compiled first, since it provides the +:f:mod:`LIBLAMMPS` module that would need to be imported by the calling +Fortran code in order to uses the Fortran interface. +A working example can be found together with equivalent examples in C and +C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution. -.. admonition:: Work in Progress - :class: note - - This Fortran module is work in progress and only the documented - functionality is currently available. The final implementation should - cover the entire range of functionality available in the C and - Python library interfaces. +.. versionchanged:: TBD .. note:: - A contributed (and more complete!) Fortran interface that more - closely resembles the C library interface is available in the - ``examples/COUPLE/fortran2`` folder. Please see the ``README`` file - in that folder for more information about it and how to contact its - author and maintainer. + A contributed Fortran interface is available in the + ``examples/COUPLE/fortran2`` folder. However, since the completion + of the :f:mod:`LIBLAMMPS` module, this interface is now deprecated, + no longer actively maintained and will likely be removed in the + future. Please see the ``README`` file in that folder for more + information about it and how to contact its author and maintainer. ---------- @@ -79,7 +82,7 @@ function and triggered with the optional logical argument set to USE LIBLAMMPS ! include the LAMMPS library interface IMPLICIT NONE TYPE(lammps) :: lmp ! derived type to hold LAMMPS instance - CHARACTER(LEN=*), PARAMETER :: args(3) = & + CHARACTER(LEN=12), PARAMETER :: args(3) = & [ CHARACTER(LEN=12) :: 'liblammps', '-log', 'none' ] ! create a LAMMPS instance (and initialize MPI) @@ -136,11 +139,11 @@ is done similarly to how it is implemented in the :doc:`C library interface `. Before handing off the calls to the C library interface, the corresponding Fortran versions of the calls (:f:func:`file`, :f:func:`command`, :f:func:`commands_list`, and -:f:func:`commands_string`) have to make a copy of the strings passed as +:f:func:`commands_string`) have to make copies of the strings passed as arguments so that they can be modified to be compatible with the requirements of strings in C without affecting the original strings. Those copies are automatically deleted after the functions return. -Below is a small demonstration of the uses of the different functions: +Below is a small demonstration of the uses of the different functions. .. code-block:: fortran @@ -286,6 +289,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype extract_fix: function :f extract_variable: :f:func:`extract_variable` :ftype extract_variable: function + :f set_variable: :f:subr:`set_variable` + :ftype set_variable: subroutine :f gather_atoms: :f:subr:`gather_atoms` :ftype gather_atoms: subroutine :f gather_atoms_concat: :f:subr:`gather_atoms_concat` @@ -298,6 +303,16 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype scatter_atoms_subset: subroutine :f gather_bonds: :f:subr:`gather_bonds` :ftype gather_bonds: subroutine + :f gather: :f:subr:`gather` + :ftype gather: subroutine + :f gather_concat: :f:subr:`gather_concat` + :ftype gather_concat: subroutine + :f gather_subset: :f:subr:`gather_subset` + :ftype gather_subset: subroutine + :f scatter: :f:subr:`scatter` + :ftype scatter: subroutine + :f scatter_subset: :f:subr:`scatter_subset` + :ftype scatter_subset: subroutine :f create_atoms: :f:subr:`create_atoms` :ftype create_atoms: subroutine :f find_pair_neighlist: :f:func:`find_pair_neighlist` @@ -308,6 +323,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype find_compute_neighlist: function :f neighlist_num_elements: :f:func:`neighlist_num_elements` :ftype neighlist_num_elements: function + :f neighlist_element_neighbors: :f:subr:`neighlist_element_neighbors` + :ftype neighlist_element_neighbors: subroutine :f version: :f:func:`version` :ftype version: function :f get_os_info: :f:subr:`get_os_info` @@ -358,6 +375,22 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype encode_image_flags: function :f decode_image_flags: :f:subr:`decode_image_flags` :ftype decode_image_flags: subroutine + :f set_fix_external_callback: :f:subr:`set_fix_external_callback` + :ftype set_fix_external_callback: subroutine + :f fix_external_get_force: :f:func:`fix_external_get_force` + :ftype fix_external_get_force: function + :f fix_external_set_energy_global: :f:subr:`fix_external_set_energy_global` + :ftype fix_external_set_energy_global: subroutine + :f fix_external_set_virial_global: :f:subr:`fix_external_set_virial_global` + :ftype fix_external_set_virial_global: subroutine + :f fix_external_set_energy_peratom: :f:subr:`fix_external_set_energy_peratom` + :ftype fix_external_set_energy_peratom: subroutine + :f fix_external_set_virial_peratom: :f:subr:`fix_external_set_virial_peratom` + :ftype fix_external_set_virial_peratom: subroutine + :f fix_external_set_vector_length: :f:subr:`fix_external_set_vector_length` + :ftype fix_external_set_vector_length: subroutine + :f fix_external_set_vector: :f:subr:`fix_external_set_vector` + :ftype fix_external_set_vector: subroutine :f flush_buffers: :f:subr:`flush_buffers` :ftype flush_buffers: subroutine :f is_running: :f:func:`is_running` @@ -407,7 +440,7 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. USE LIBLAMMPS USE MPI_F08 TYPE(lammps) :: lmp - lmp = lammps(MPI_COMM_SELF%MPI_VAL) + lmp = lammps(comm=MPI_COMM_SELF%MPI_VAL) END PROGRAM testmpi .. f:type:: lammps_style @@ -575,9 +608,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. code-block:: fortran ! code to start up - logical :: periodic(3) + LOGICAL :: periodic(3) ! code to initialize LAMMPS / run things / etc. - call lmp%extract_box(pflags = periodic) + CALL lmp%extract_box(pflags = periodic) -------- @@ -643,8 +676,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type USE MPI_F08 USE LIBLAMMPS - TYPE (lammps) :: lmp - TYPE (MPI_Comm) :: comm + TYPE(lammps) :: lmp + TYPE(MPI_Comm) :: comm ! ... [commands to set up LAMMPS/etc.] comm%MPI_VAL = lmp%get_mpi_comm() @@ -684,7 +717,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type LAMMPS data is type-, kind-, and rank-checked at run-time via an overloaded assignment operator. The pointers returned by this function are generally persistent; therefore it is not necessary to - call the function again, unless a :doc:`clear` command has been + call the function again unless a :doc:`clear` command has been issued, which wipes out and recreates the contents of the :cpp:class:`LAMMPS ` class. @@ -733,7 +766,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type CHARACTER(LEN=:), ALLOCATABLE :: str lmp = lammps() CALL lmp%command('units metal') - ALLOCATE ( CHARACTER(LEN=80) :: str ) + ALLOCATE(CHARACTER(LEN=80) :: str) str = lmp%extract_global('units') str = TRIM(str) ! re-allocates to length len_trim(str) here PRINT*, LEN(str), LEN_TRIM(str) @@ -771,8 +804,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type Note that this function actually does not return a pointer, but rather associates the pointer on the left side of the assignment to point to internal LAMMPS data. Pointers must be of the correct type, kind, and - rank (e.g., ``INTEGER(c_int), DIMENSION(:)`` for "type", "mask", or "tag"; - ``INTEGER(c_int64_t), DIMENSION(:)`` for "tag" if LAMMPS was compiled + rank (e.g., ``INTEGER(c_int), DIMENSION(:)`` for "type", "mask", or "id"; + ``INTEGER(c_int64_t), DIMENSION(:)`` for "id" if LAMMPS was compiled with the ``-DLAMMPS_BIGBIG`` flag; ``REAL(c_double), DIMENSION(:,:)`` for "x", "v", or "f"; and so forth). The pointer being associated with LAMMPS data is type-, kind-, and rank-checked at run-time. @@ -897,7 +930,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type TYPE(lammps) :: lmp REAL(c_double), DIMENSION(:), POINTER :: COM ! code to setup, create atoms, etc. - CALL lmp%compute('compute COM all com') + CALL lmp%command('compute COM all com') COM = lmp%extract_compute('COM', lmp%style%global, lmp%style%type) will bind the variable *COM* to the center of mass of the atoms created in @@ -1071,10 +1104,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type - Per-atom array In the case of global data, this function returns a value of type - ``real(c_double)``. For per-atom or local data, this function does not + ``REAL(c_double)``. For per-atom or local data, this function does not return a value but instead associates the pointer on the left side of the assignment to point to internal LAMMPS data. Pointers must be of the correct - data type to point to said data (i.e., ``REAL(c_double)``) and have + type and kind to point to said data (i.e., ``REAL(c_double)``) and have compatible rank. The pointer being associated with LAMMPS data is type-, kind-, and rank-checked at run-time via an overloaded assignment operator. @@ -1178,8 +1211,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. f:function:: extract_variable(name[,group]) - This function calls :cpp:func:`lammps_extract_variable` and returns a scalar, - vector, or string containing the value of the variable identified by + This function calls :cpp:func:`lammps_extract_variable` and returns a + scalar, vector, or string containing the value of the variable identified by *name*. When the variable is an *equal*-style variable (or one compatible with that style such as *internal*), the variable is evaluated and the corresponding value returned. When the variable is an *atom*-style variable, @@ -1240,6 +1273,22 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: set_variable(name, str) + + Set the value of a string-style variable. + + .. versionadded:: 3Nov2022 + + This function assigns a new value from the string *str* to the string-style + variable *name*\ . If *name* does not exist or is not a string-style + variable, an error is generated. + + :p character(len=*) name: name of the variable + :p character(len=*) str: new value to assign to the variable + :to: :cpp:func:`lammps_set_variable` + +-------- + .. f:subroutine:: gather_atoms(name, count, data) This function calls :cpp:func:`lammps_gather_atoms` to gather the named @@ -1254,21 +1303,26 @@ Procedures Bound to the :f:type:`lammps` Derived Type of atoms, see :f:func:`gather_atoms_subset`. The *data* array will be ordered in groups of *count* values, sorted by atom - ID (e.g., if *name* is *x* and *count* = 3, then *data* = x[1][1], x[2][1], - x[3][1], x[1][2], x[2][2], x[3][2], x[1][3], :math:`\dots`); - *data* must be ``ALLOCATABLE`` and will be allocated to length - (*count* :math:`\times` *natoms*), as queried by - :f:func:`extract_setting`. + ID (e.g., if *name* is *x* and *count* = 3, then *data* = [*x*\ (1,1), + *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), *x*\ (3,2), *x*\ (1,3), + :math:`\dots`]); *data* must be ``ALLOCATABLE`` and will be allocated to + length (*count* :math:`\times` *natoms*), as queried by + :f:func:`get_natoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use *count* = 3 with *image* if you want a single image flag unpacked into *x*/*y*/*z* components. - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms` .. note:: @@ -1308,15 +1362,20 @@ Procedures Bound to the :f:type:`lammps` Derived Type :f:func:`gather_atoms`; for a similar array but for a subset of atoms, see :f:func:`gather_atoms_subset`. + This function is not compatible with ``-DLAMMPS_BIGBIG``. + :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use *count* = 3 with *image* if you want a single image flag unpacked into *x*/*y*/*z* components. - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms_concat` -------- @@ -1330,7 +1389,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 This subroutine gathers data for the requested atom IDs and stores them in a - one-dimensional array allocated by the user. The data will be ordered by + one-dimensional allocatable array. The data will be ordered by atom ID, but there is no requirement that the IDs be consecutive. If you wish to return a similar array for *all* the atoms, use :f:func:`gather_atoms` or :f:func:`gather_atoms_concat`. @@ -1338,9 +1397,12 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array will be in groups of *count* values, sorted by atom ID in the same order as the array *ids* (e.g., if *name* is *x*, *count* = 3, and *ids* is [100, 57, 210], then *data* might look like - [x(1,100), x(2,100), x(3,100), x(1,57), x(2,57), x(3,57), x(1,210), - :math:`\dots`]; *ids* must be provided by the user, and *data* must be - of rank 1 (i.e., ``DIMENSION(:)``) and have the ``ALLOCATABLE`` attribute. + [*x*\ (1,100), *x*\ (2,100), *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), + *x*\ (3,57), *x*\ (1,210), :math:`\dots`]; *ids* must be provided by the + user, and *data* must be of rank 1 (i.e., ``DIMENSION(:)``) and have the + ``ALLOCATABLE`` attribute. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. :p character(len=\*) name: desired quantity (e.g., *x* or *mask*) :p integer(c_int) count: number of per-atom values you expect per atom @@ -1349,10 +1411,13 @@ Procedures Bound to the :f:type:`lammps` Derived Type *x*/*y*/*z* components. :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms to be gathered - :p real(c_double) data [dimension(:),allocatable]: array into which to store + :p data: array into which to store the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be - reallocated to fit the length of the incoming data. + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable :to: :cpp:func:`lammps_gather_atoms_subset` -------- @@ -1372,13 +1437,14 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array needs to be ordered in groups of *count* values, sorted by atom ID (e.g., if *name* is *x* and *count* = 3, then - *data* = [x(1,1) x(2,1) x(3,1) x(1,2) x(2,2) x(3,2) x(1,3) :math:`\dots`]; - *data* must be of length (*count* :math:`\times` *natoms*). + *data* = [*x*\ (1,1), *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), + *x*\ (3,2), *x*\ (1,3), :math:`\dots`]); *data* must be of length *natoms* + or 3\*\ *natoms*. :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) :p data: per-atom values packed in a one-dimensional array containing the data to be scattered. This array must have length *natoms* - (e.g., for *type* or *charge*) or length *natoms*\ :math:`\times 3` + (e.g., for *type* or *charge*) or length *natoms*\ :math:`{}\times 3` (e.g., for *x* or *f*). The array *data* must be rank 1 (i.e., ``DIMENSION(:)``) and be of type ``INTEGER(c_int)`` (e.g., for *mask* or *type*) or of type ``REAL(c_double)`` (e.g., for *x* or *charge* or *f*). @@ -1403,8 +1469,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type The *data* array needs to be organized in groups of 1 or 3 values, depending on which quantity is being scattered, with the groups in the same order as the array *ids*. For example, if you want *data* to be the array - [x(1,1) x(2,1) x(3,1) x(1,100) x(2,100) x(3,100) x(1,57) x(2,57) x(3,57)], - then *ids* would be [1 100 57] and *name* would be *x*. + [*x*\ (1,1), *x*\ (2,1), *x*\ (3,1), *x*\ (1,100), *x*\ (2,100), + *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), *x*\ (3,57)], then *ids* would be + [1, 100, 57] and *name* would be *x*. :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms @@ -1426,7 +1493,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 - This function copies the list of all bonds into an allocated array. + This function copies the list of all bonds into an allocatable array. The array will be filled with (bond type, bond atom 1, bond atom 2) for each bond. The array is allocated to the right length (i.e., three times the number of bonds). The array *data* must be of the same type as the LAMMPS @@ -1450,10 +1517,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type INTEGER :: i ! other commands to initialize LAMMPS, create bonds, etc. CALL lmp%gather_bonds(bonds) - bonds_array(1:3,1:SIZE(bonds)/3) => bonds + bonds_array(1:3, 1:SIZE(bonds)/3) => bonds DO i = 1, SIZE(bonds)/3 - WRITE(OUTPUT_UNIT,'(A,1X,I4,A,I4,1X,I4)') 'bond', bonds(1,i), & - '; type = ', bonds(2,i), bonds(3,i) + WRITE(OUTPUT_UNIT,'(A,1X,I4,A,I4,1X,I4)') 'bond', bonds_array(1,i), & + '; type = ', bonds_array(2,i), bonds_array(3,i) END DO END PROGRAM bonds @@ -1465,6 +1532,207 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: gather(self, name, count, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes, in order by atom ID. + + .. versionadded:: 22Dec2022 + + This subroutine gathers data from all processes and stores them in a + one-dimensional allocatable array. The array *data* will be + ordered by atom ID, which requires consecutive IDs (1 to *natoms*\ ). If you + need a similar array but for non-consecutive atom IDs, see + :cpp:func:`lammps_gather_concat`; for a similar array but for a subset of + atoms, see :cpp:func:`lammps_gather_subset`. + + The *data* array will be ordered in groups of *count* values, sorted by atom + ID (e.g., if *name* is *x*, then *data* is [x(1,1), x(2,1), x(3,1), x(1,2), + x(2,2), x(3,2), x(1,3), :math:`\dots`]); *data* must be ``ALLOCATABLE`` and + will be allocated to length (*count*\ :math:`{}\times{}`\ *natoms*), as + queried by :f:func:`get_natoms`. + + This function will return an error if fix or compute data are requested and + the fix or compute ID given does not have per-atom data. See the note about + re-interpreting the vector as a matrix at :f:subr:`gather_atoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) count: number of per-atom values (e.g., 1 for *type* or + *charge*, 3 for *x* or *f*); use *count* = 3 with *image* if you want the + image flags unpacked into (*x*,\ *y*,\ *z*) components. + :p real(c_double) data [dimension(:),allocatable]: array into which to store + the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 + (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be + reallocated to fit the length of the incoming data. + :to: :cpp:func:`lammps_gather` + +-------- + +.. f:subroutine:: gather_concat(self, name, count, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes, unordered. + + .. versionadded:: 22Dec2022 + + This subroutine gathers data for all atoms and stores them in a + one-dimensional allocatable array. The data will be a + concatenation of chunks from each processor's owned atoms, in whatever order + the atoms are in on each processor. This process has no requirement that the + atom IDs be consecutive. If you need the ID of each atom, you can do another + call to either :f:subr:`gather_atoms_concat` or :f:subr:`gather_concat` with + *name* set to ``id``. If you have consecutive IDs and want the data to be in + order, use :f:subr:`gather`; for a similar array but for a subset of + atoms, use :f:subr:`gather_subset`. + + The *data* array will be in groups of *count* values, with *natoms* groups + total, but not in order by atom ID (e.g., if *name* is *x* and *count* is 3, + then *data* might be something like [x(1,11), x(2,11), x(3,11), x(1,3), + x(2,3), x(3,3), x(1,5), :math:`\dots`]); *data* must be ``ALLOCATABLE`` and + will be allocated to length (*count* :math:`\times` *natoms*), as queried by + :f:func:`get_natoms`. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) count: number of per-atom values you expect per atom + (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use + *count* = 3 with *image* if you want a single image flag unpacked into + *x*/*y*/*z* components. + :p data: array into which to store + the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 + (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be + reallocated to fit the length of the incoming data. It should have type + ``INTEGER(c_int)`` if expecting integer data and ``REAL(c_double)`` if + expecting floating-point data. + :ptype data: polymorphic,dimension(:),allocatable + :to: :cpp:func:`lammps_gather_concat` + +-------- + +.. f:subroutine:: gather_subset(name, count, ids, data) + + Gather the named per-atom, per-atom fix, per-atom compute, or fix + property/atom-based entities from all processes for a subset of atoms. + + .. versionadded:: 22Dec2022 + + This subroutine gathers data for the requested atom IDs and stores them in a + one-dimensional allocatable array. The data will be ordered by atom ID, but + there is no requirement that the IDs be consecutive. If you wish to return a + similar array for *all* the atoms, use :f:subr:`gather` or + :f:subr:`gather_concat`. + + The *data* array will be in groups of *count* values, sorted by atom ID in + the same order as the array *ids* (e.g., if *name* is *x*, *count* = 3, and + *ids* is [100, 57, 210], then *data* might look like [*x*\ (1,100), + *x*\ (2,100), *x*\ (3,100), *x*\ (1,57), *x*\ (2,57), *x*\ (3,57), + *x*\ (1,210), :math:`\dots`]); *ids* must be provided by the user, and + *data* must have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., + ``DIMENSION(:)``). If *data* is already allocated, it will be reallocated to + fit the length of the incoming data. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: quantity to be scattered + + :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms + being scattered (e.g., "x" or "f" for atom properties, "f_id" for per-atom + fix data, "c_id" for per-atom compute data, "d_name" or "i_name" for fix + property/atom vectors with *count* = 1, "d2_name" or "i2_name" for fix + property/atom vectors with *count*\ :math:`{} > 1`) + :p integer(c_int) count: number of per-atom values you expect per atom + (e.g., 1 for *type*, *mask*, or *charge*; 3 for *x*, *v*, or *f*). Use + *count* = 3 with *image* if you want a single image flag unpacked into + *x*/*y*/*z* components. + :p data: per-atom values packed into a one-dimensional array containing the + data to be scattered. This array must have the ``ALLOCATABLE`` attribute + and will be allocated either to the same length as *ids* + (for *mask*, *type*, etc.) or to three times its length (for *x*, *f*, + etc.); the array must be rank 1 and be of type ``INTEGER(c_int)`` (e.g., + for *mask* or *type*) or of type ``REAL(c_double)`` (e.g., for *charge*, + *x*, or *f*). + :ptype data: polymorphic,dimension(:),allocatable + :to: :cpp:func:`lammps_gather_subset` + +-------- + +.. f:subroutine:: scatter(name, data) + + This function calls :cpp:func:`lammps_scatter` to scatter the named + per-atom, per-atom fix, per-atom compute, or fix property/atom-based entity + in *data* to all processes. + + .. versionadded:: 22Dec2022 + + This subroutine takes data stored in a one-dimensional array supplied by the + user and scatters them to all atoms on all processes. The data must be + ordered by atom ID, with the requirement that the IDs be consecutive. Use + :f:subr:`scatter_subset` to scatter data for some (or all) atoms, unordered. + + The *data* array needs to be ordered in groups of *count* values, sorted by + atom ID (e.g., if *name* is *x* and *count* = 3, then *data* = [*x*\ (1,1), + *x*\ (2,1), *x*\ (3,1), *x*\ (1,2), *x*\ (2,2), *x*\ (3,2), *x*\ (1,3), + :math:`\dots`]); *data* must be of length (*count* :math:`\times` *natoms*). + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=*) name: desired quantity (e.g., "x" or "f" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with *count*\ + :math:`{} > 1`) + :p data: per-atom values packed in a one-dimensional array; *data* should be + of type ``INTEGER(c_int)`` or ``REAL(c_double)``, depending on the type of + data being scattered, and be of rank 1 (i.e., ``DIMENSION(:)``). + :ptype data: polymorphic,dimension(:) + :to: :cpp:func:`lammps_scatter` + +-------- + +.. f:subroutine:: scatter_subset(name, ids, data) + + This function calls :cpp:func:`lammps_scatter_subset` to scatter the named + per-atom, per-atom fix, per-atom compute, or fix property/atom-based + entities in *data* from a subset of atoms to all processes. + + .. versionadded:: 22Dec2022 + + This subroutine takes data stored in a one-dimensional array supplied by the + user and scatters them to a subset of atoms on all processes. The array + *data* contains data associated with atom IDs, but there is no requirement + that the IDs be consecutive, as they are provided in a separate array. + Use :f:subr:`scatter` to scatter data for all atoms, in order. + + The *data* array needs to be organized in groups of *count* values, with the + groups in the same order as the array *ids*. For example, if you want *data* + to be the array [x(1,1), x(2,1), x(3,1), x(1,100), x(2,100), x(3,100), + x(1,57), x(2,57), x(3,57)], then *count* = 3 and *ids* = [1, 100, 57]. + + This function is not compatible with ``-DLAMMPS_BIGBIG``. + + :p character(len=\*) name: desired quantity (e.g., "x" or "mask" for atom + properties, "f_id" for per-atom fix data, "c_id" for per-atom compute data, + "d_name" or "i_name" for fix property/atom vectors with *count* = 1, + "d2_name" or "i2_name" for fix property/atom vectors with + *count*\ :math:`{}> 1`) + :p integer(c_int) ids: list of atom IDs to scatter data for + :p polymorphic data [dimension(:)]: per-atom values packed in a + one-dimensional array of length *size(ids)* \* *count*. + :to: :cpp:func:`lammps_scatter_subset` + +-------- + .. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) This method calls :cpp:func:`lammps_create_atoms` to create additional atoms @@ -1475,24 +1743,25 @@ Procedures Bound to the :f:type:`lammps` Derived Type :p integer(c_int) type [dimension(N)]: vector of :math:`N` atom types (required/see note below) - :p real(c_double) x [dimension(3N)]: vector of :math:`3N` x/y/z positions + :p real(c_double) x [dimension(3N)]: vector of :math:`3N\ x/y/z` positions of the new atoms, arranged as :math:`[x_1,y_1,z_1,x_2,y_2,\dotsc]` (required/see note below) - :o integer(kind=\*) id [dimension(N)]: vector of :math:`N` atom IDs; if - absent, LAMMPS will generate them for you. \*The ``KIND`` parameter should - be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which - case it should be ``c_int64_t``. - :o real(c_double) v [dimension(3N)]: vector of :math:`3N` x/y/z velocities - of the new atoms, arranged as :math:`[v_{1,x},v_{1,y},v_{1,z},v_{2,x}, - \dotsc]`; if absent, they will be set to zero - :o integer(kind=\*) image [dimension(N)]: vector of :math:`N` image flags; - if absent, they are set to zero. \*The ``KIND`` parameter should be + :o integer(kind=\*) id [dimension(N),optional]: vector of :math:`N` atom + IDs; if absent, LAMMPS will generate them for you. \*The ``KIND`` parameter + should be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in + which case it should be ``c_int64_t``. + :o real(c_double) v [dimension(3N),optional]: vector of :math:`3N` + *x*\ /*y*\ /*z* velocities of the new atoms, arranged as + :math:`[v_{1,x},v_{1,y},v_{1,z},v_{2,x}, \dotsc]`; if absent, they will be + set to zero + :o integer(kind=\*) image [dimension(N),optional]: vector of :math:`N` image + flags; if absent, they are set to zero. \*The ``KIND`` parameter should be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which case it should be ``c_int64_t``. See note below. :o bexpand: if ``.TRUE.``, atoms outside of shrink-wrap boundaries will be created, not dropped, and the box dimensions will be extended. Default is ``.FALSE.`` - :otype bexpand: logical + :otype bexpand: logical,optional :to: :cpp:func:`lammps_create_atoms` .. note:: @@ -1541,11 +1810,11 @@ Procedures Bound to the :f:type:`lammps` Derived Type :p character(len=\*) style: String used to search for pair style instance. :o exact: Flag to control whether style should match exactly or only a regular expression/sub-string match is applied. Default: ``.TRUE.``. - :otype exact: logical - :o integer(c_int) nsub: Match *nsub*\ th hybrid sub-style instance of - the same style. Default: 0. - :o integer(c_int) reqid: Request ID to identify the neighbor list in - case there are multiple requests from the same pair style instance. + :otype exact: logical,optional + :o integer(c_int) nsub [optional]: Match *nsub*\ th hybrid sub-style + instance of the same style. Default: 0. + :o integer(c_int) reqid [optional]: Request ID to identify the neighbor list + in case there are multiple requests from the same pair style instance. Default: 0. :to: :cpp:func:`lammps_find_pair_neighlist` :r integer(c_int) index: Neighbor list index if found, otherwise @@ -1564,8 +1833,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type fixes with multiple neighbor list requests. :p character(len=\*) id: Identifier of fix instance - :o integer(c_int) reqid: request ID to identify the neighbor list in cases - in which there are multiple requests from the same fix. Default: 0. + :o integer(c_int) reqid [optional]: request ID to identify the neighbor list + in cases in which there are multiple requests from the same fix. + Default: 0. :to: :cpp:func:`lammps_find_fix_neighlist` :r index: neighbor list index if found, otherwise :math:`-1` :rtype index: integer(c_int) @@ -1583,8 +1853,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type in case a compute has multiple neighbor list requests. :p character(len=\*) id: Identifier of compute instance. - :o integer(c_int) reqid: request ID to identify the neighbor list in cases - in which there are multiple requests from the same compute. Default: 0. + :o integer(c_int) reqid [optional]: request ID to identify the neighbor list + in cases in which there are multiple requests from the same compute. + Default: 0. :to: :cpp:func:`lammps_find_compute_neighlist` :r index: neighbor list index if found, otherwise :math:`-1`. :rtype index: integer(c_int) @@ -1602,6 +1873,25 @@ Procedures Bound to the :f:type:`lammps` Derived Type :r inum: number of entries in neighbor list, or :math:`-1` if *idx* is not a valid index. :rtype inum: integer(c_int) + :to: :cpp:func:`lammps_neighlist_num_elements` + +-------- + +.. f:subroutine:: neighlist_element_neighbors(idx, element, iatom, neighbors) + + Return atom local index, number of neighbors, and array of neighbor local + atom indices of a neighbor list entry. + + .. versionadded:: 3Nov2022 + + :p integer(c_int) idx: index of this neighbor list in the list of all + neighbor lists + :p integer(c_int) element: index of this neighbor list entry + :p integer(c_int) iatom: local atom index (i.e., in the range + [1,nlocal+nghost]; -1 if invalid or element value + :p integer(c_int) neighbors [dimension(:),pointer]: pointer to an array of + neighboring atom local indices + :to: :cpp:func:`lammps_neighlist_element_neighbors` -------- @@ -1806,9 +2096,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 - This function is analogous to the :py:func`installed_packages` function in - the Python API. The optional argument *length* sets the length of each - string in the vector *package* (default: 31). + This function is analogous to the :py:meth:`installed_packages + ` function in the Python API. + The optional argument *length* sets the length of each string in the vector + *package* (default: 31). :p character(len=:) package [dimension(:),allocatable]: list of packages; *must* have the ``ALLOCATABLE`` attribute and be of rank 1 @@ -2044,11 +2335,12 @@ Procedures Bound to the :f:type:`lammps` Derived Type necessary to combine the values of three integers representing the image flags in the :math:`x`-, :math:`y`-, and :math:`z`-directions. Unless LAMMPS is compiled with ``-DLAMMPS_BIGBIG``, those integers are limited to 10-bit - signed integers :math:`[-512,512]`. If ``-DLAMMPS_BIGBIG`` was used when + signed integers :math:`[-512,512)`. If ``-DLAMMPS_BIGBIG`` was used when compiling, then the return value is of kind ``c_int64_t`` instead of kind ``c_int``, and the valid range for the individual image flags becomes - :math:`[-1048576,1048575]` (i.e., the range of a 21-bit signed integer). - There is no check on whether the arguments conform to these requirements. + :math:`[-1048576,1048575)` (i.e., the range of a 21-bit signed integer). + There is no check on whether the arguments conform to these requirements; + values out of range will simply be wrapped back into the interval. :p integer(c_int) ix: image flag in :math:`x`-direction :p integer(c_int) iy: image flag in :math:`y`-direction @@ -2096,6 +2388,355 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: set_fix_external_callback(id, callback, caller) + + Set the callback function for a :doc:`fix external ` instance + with the given ID. + + .. versionadded:: 22Dec2022 + + Fix :doc:`external ` allows programs that are running LAMMPS + through its library interface to modify certain LAMMPS properties on + specific time steps, similar to the way other fixes do. + + This subroutine sets the callback function for use with the "pf/callback" + mode. The function should have Fortran language bindings with the following + interface, which depends on how LAMMPS was compiled: + + .. code-block:: fortran + + ABSTRACT INTERFACE + SUBROUTINE external_callback(caller, timestep, ids, x, fexternal) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_bigint), INTENT(IN) :: timestep + INTEGER(c_tagint), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback + END INTERFACE + + where ``c_bigint`` is ``c_int`` if ``-DLAMMPS_SMALLSMALL`` was used and + ``c_int64_t`` otherwise; and ``c_tagint`` is ``c_int64_t`` if + ``-DLAMMPS_BIGBIG`` was used and ``c_int`` otherwise. + + The argument *caller* to :f:subr:`set_fix_external_callback` is unlimited + polymorphic (i.e., it can be any Fortran object you want to pass to the + calling function) and will be available as the first argument to the + callback function. It can be your LAMMPS instance, which you might need if + the callback function needs access to the library interface. + The argument must be a scalar; to pass non-scalar data, wrap those data in + a derived type and pass an instance of the derived type to *caller*. + + The array *ids* is an array of length *nlocal* (as accessed from the + :cpp:class:`Atom` class or through :f:func:`extract_global`). The arrays + *x* and *fexternal* are :math:`3 \times {}`\ *nlocal* arrays; these are + transposed from what they would look like in C (see note about array index + order at :f:func:`extract_atom`). + + The callback mechanism is one of two ways that forces can be applied to a + simulation with the help of :doc:`fix external `. The + alternative is *array* mode, where one calls + :f:func:`fix_external_get_force`. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and couple it with external + programs. + + :p character(len=*) id: ID of :doc:`fix external ` instance + :p callback: subroutine :doc:`fix external ` should call + :ptype callback: external + :p class(*) caller [optional]: object you wish to pass to the callback + procedure (must be a scalar; see note) + :to: :cpp:func:`lammps_set_fix_external_callback` + + .. note:: + + The interface for your callback function must match types precisely + with the abstract interface block given above. **The compiler probably + will not be able to check this for you.** In particular, the first + argument ("caller") must be of type ``CLASS(*)`` or you will probably + get a segmentation fault or at least a misinterpretation of whatever is + in memory there. You can resolve the object using the ``SELECT TYPE`` + construct. An example callback function (assuming LAMMPS was compiled + with ``-DLAMMPS_SMALLBIG``) that applies something akin to Hooke's Law + (with each atom having a different *k* value) is shown below. + + .. code-block:: fortran + + MODULE stuff + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_int64_t + USE, INTRINSIC :: ISO_FORTRAN_ENV, ONLY : error_unit + IMPLICIT NONE + + TYPE shield + REAL(c_double), DIMENSION(:,:), ALLOCATABLE :: k + ! assume k gets allocated to dimension(3,nlocal) at some point + ! and assigned values + END TYPE shield + + SUBROUTINE my_callback(caller, timestep, ids, x, fexternal) + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int), INTENT(IN) :: timestep + INTEGER(c_int64_t), INTENT(IN) :: ids + REAL(c_double), INTENT(IN) :: x(:,:) + REAL(c_double), INTENT(OUT) :: fexternal(:,:) + + SELECT TYPE (caller) + TYPE IS (shield) + fexternal = - caller%k * x + CLASS DEFAULT + WRITE(error_unit,*) 'UH OH...' + END SELECT + END SUBROUTINE my_callback + END MODULE stuff + + ! then, when assigning the callback function, do this: + PROGRAM example + USE LIBLAMMPS + USE stuff + TYPE(lammps) :: lmp + TYPE(shield) :: my_shield + lmp = lammps() + CALL lmp%command('fix ext all external pf/callback 1 1') + CALL lmp%set_fix_external_callback('ext', my_callback, my_shield) + END PROGRAM example + +-------- + +.. f:function:: fix_external_get_force(id) + + Get pointer to the force array storage in a fix external instance with the + given ID. + + .. versionadded:: 22Dec2022 + + Fix :doc:`external ` allows programs that are running LAMMPS + through its library interfaces to add or modify certain LAMMPS properties on + specific time steps, similar to the way other fixes do. + + This function provides access to the per-atom force storage in a fix + external instance with the given fix-ID to be added to the individual + atoms when using the "pf/array" mode. The *fexternal* array can be + accessed like other "native" per-atom arrays accessible via the + :f:func:`extract_atom` function. Please note that the array + stores the forces for *local* atoms for each MPI rank, in the order + determined by the neighbor list build. Because the underlying data + structures can change as well as the order of atom as they migrate between + MPI processes because of the domain decomposition parallelization, this + function should be always called immediately before the forces are going to + be set to get an up-to-date pointer. You can use, for example, + :f:func:`extract_setting` to obtain the number of local atoms `nlocal` and + then assume the dimensions of the returned force array as + ``REAL(c_double) :: force(3,nlocal)``. + + This function is an alternative to the callback mechanism in fix external + set up by :f:subr:`set_fix_external_callback`. The main difference is that + this mechanism can be used when forces are to be pre-computed and the + control alternates between LAMMPS and the external driver, while the + callback mechanism can call an external subroutine to compute the force when + the fix is triggered and needs them. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: ID of :doc:`fix external ` instance + :to: :cpp:func:`lammps_fix_external_get_force` + :r fexternal: pointer to the per-atom force array allocated by the fix + :rtype fexternal: real(c_double),dimension(3,nlocal) + +-------- + +.. f:subroutine:: fix_external_set_energy_global(id, eng) + + Set the global energy contribution for a :doc:`fix external ` + instance with the given ID. + + .. versionadded:: 22Dec2022 + + This is a companion function to :f:func:`set_fix_external_callback` + and :f:func:`fix_external_get_force` that also sets the contribution to the + global energy from the external program. The value of the *eng* argument + will be stored in the fix and applied on the current and all following + time steps until changed by another call to this function. The energy is in + energy units as determined by the current :doc:`units ` settings and + is the **total** energy of the contribution. Thus, when running in + parallel, all MPI processes have to call this function with the **same** + value, and this will be returned as a scalar property of the fix external + instance when accessed in LAMMPS input commands or from variables. + + Please see the documentation for :doc:`fix external ` for more + information about how to use the fix and how to couple it with an external + program. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) eng: total energy to be added to the global energy + :to: :cpp:func:`lammps_fix_external_set_energy_global` + +-------- + +.. f:subroutine:: fix_external_set_virial_global(id, virial) + + Set the global virial contribution for a fix external instance with the + given ID. + + .. versionadded:: 22Dec2022 + + This is a companion function to :f:subr:`set_fix_external_callback` + and :f:func:`fix_external_get_force` to set the contribution to the global + virial from an external program. + + The six values of the *virial* array will be stored in the fix and applied + on the current and all following time steps until changed by another call + to this function. The components of the virial need to be stored in the + following order: *xx*, *yy*, *zz*, *xy*, *xz*, *yz*. In LAMMPS, the virial + is stored internally as `stress*volume` in units of `pressure*volume` as + determined by the current :doc:`units ` settings and is the + **total** contribution. Thus, when running in parallel, all MPI processes + have to call this function with the **same** value, and this will then be + added by fix external. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) virial [dimension(6)]: the six global stress tensor + components to be added to the global virial + :to: :cpp:func:`lammps_fix_external_set_virial_global` + +-------- + +.. f:subroutine:: fix_external_set_energy_peratom(id, eng) + + Set the per-atom energy contribution for a fix external instance with the + given ID. + + .. versionadded:: 22Dec2022 + + This is a companion function to :f:subr:`set_fix_external_callback` to set + the per-atom energy contribution due to the fix from the external program as + part of the callback function. For this to work, the LAMMPS object must be + passed as part of the *caller* argument when registering the callback + function, or the callback function must otherwise have access to the + LAMMPS object, such as through a module-based pointer. + + .. note:: + + This function is fully independent from + :f:subr:`fix_external_set_energy_global` and will **NOT** add any + contributions to the global energy tally and will **NOT** check whether + the sum of the contributions added here are consistent with the global + added energy. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: fix ID of the fix external instance + :p real(c_double) eng [dimension(:)]: array of length *nlocal* containing + the energy to add to the per-atom energy + :to: :cpp:func:`lammps_fix_external_set_energy_peratom` + +-------- + +.. f:subroutine:: set_fix_external_set_virial_peratom(id, virial) + + This is a companion function to :f:subr:`set_fix_external_callback` to set + the per-atom virial contribution due to the fix from the external program as + part of the callback function. For this to work, the LAMMPS object must be + passed as the *caller* argument when registering the callback function. + + .. versionadded:: 22Dec2022 + + .. note:: + + This function is fully independent from + :f:subr:`fix_external_set_virial_global` and will **NOT** add any + contributions to the global virial tally and **NOT** check whether the + sum of the contributions added here are consistent with the global added + virial. + + The order and units of the per-atom stress tensor elements are the same + as for the global virial. The type and dimensions of the per-atom virial + array must be ``REAL(c_double), DIMENSION(6,nlocal)``. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: fix ID of fix external instance + :p real(c_double) virial [dimension(:,:)]: an array of :math:`6 \times{}`\ + *nlocal* components to be added to the per-atom virial + :to: :cpp:func:`lammps_set_virial_peratom` + +-------- + +.. f:subroutine:: fix_external_set_vector_length(id, length) + + Set the vector length for a global vector stored with fix external for + analysis. + + .. versionadded:: 22Dec2022 + + This is a companion function to :f:subr:`set_fix_external_callback` and + :f:func:`fix_external_get_force` to set the length of a global vector of + properties that will be stored with the fix via + :f:subr:`fix_external_set_vector`. + + This function needs to be called **before** a call to + :f:subr:`fix_external_set_vector` and **before** a run or minimize command. + When running in parallel, it must be called from **all** MPI + processes with the same length argument. + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external program. + + :p character(len=*) id: fix ID of fix external instance + :p integer(c_int) length: length of the global vector to be stored with the + fix + :to: :cpp:func:`lammps_fix_external_set_vector_length` + +-------- + +.. f:subroutine:: fix_external_set_vector(id, idx, val) + + Store a global vector value for a fix external instance with the given ID. + + .. versionadded:: 22Dec2022 + + This is a companion function to :f:subr:`set_fix_external_callback` and + :f:func:`fix_external_get_force` to set the values of a global vector of + properties that will be stored with the fix and can be accessed from + within LAMMPS input commands (e.g., fix ave/time or variables) when used + in a vector context. + + This function needs to be called **after** a call to + :f:subr:`fix_external_set_vector_length` and **before** a run or minimize + command. When running in parallel, it must be called from **all** MPI + processes with the **same** *idx* and *val* parameters. The variable + *val* is assumed to be extensive. + + .. note:: + + The index in the *idx* parameter is 1-based (i.e., the first element + is set with *idx*\ :math:`{} = 1`, and the last element of the vector + with *idx*\ :math:`{} = N`, where :math:`N` is the value of the *length* + parameter of the call to :f:subr:`fix_external_set_vector_length`). + + Please see the documentation for :doc:`fix external ` for + more information about how to use the fix and how to couple it with an + external code. + + :p character(len=*) id: ID of fix external instance + :p integer(c_int) idx: 1-based index in global vector + :p integer(c_int) val: value to be stored in global vector at index *idx* + :to: :cpp:func:`lammps_fix_external_set_vector` + +-------- + .. f:subroutine:: flush_buffers() This function calls :cpp:func:`lammps_flush_buffers`, which flushes buffered @@ -2130,7 +2771,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. versionadded:: 3Nov2022 This function can be used from signal handlers or multi-threaded - applications to cleanly terminate an ongoing run. + applications to terminate an ongoing run cleanly. :to: :cpp:func:`lammps_force_timeout` @@ -2169,12 +2810,11 @@ Procedures Bound to the :f:type:`lammps` Derived Type in the event of an error inside of LAMMPS that resulted in a :ref:`C++ exception `. A suitable buffer for a string has to be provided. If the internally-stored error message is longer than the - string and the string does not have ``ALLOCATABLE`` length, it will be - truncated accordingly. The optional argument *status* indicates the - kind of error: a "1" indicates an error that occurred on all MPI ranks and - is often recoverable, while a "2" indicates an abort that would happen only - in a single MPI rank and thus may not be recoverable, as other MPI ranks may - be waiting on the failing MPI rank(s) to send messages. + string, it will be truncated accordingly. The optional argument *status* + indicates the kind of error: a "1" indicates an error that occurred on all + MPI ranks and is often recoverable, while a "2" indicates an abort that + would happen only in a single MPI rank and thus may not be recoverable, as + other MPI ranks may be waiting on the failing MPI rank(s) to send messages. .. note:: diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index d1bb1733fc..9423f0dd33 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -51,6 +51,7 @@ Analysis howto Howto_output Howto_chunk + Howto_grid Howto_temperature Howto_elastic Howto_kappa diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst index 6b84fc9f00..c927c28a1f 100644 --- a/doc/src/Howto_amoeba.rst +++ b/doc/src/Howto_amoeba.rst @@ -261,11 +261,11 @@ all the options available to use with the tinker2lmp.py script: .. code-block:: bash - % python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba # AMOEBA non-periodic system - % python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo # HIPPO non-periodic system - % python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643 # AMOEBA periodic system - % python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643 # HIPPO periodic system - % python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new # system with bitorsions + python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba # AMOEBA non-periodic system + python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo # HIPPO non-periodic system + python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643 # AMOEBA periodic system + python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643 # HIPPO periodic system + python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new # system with bitorsions Switches and their arguments may be specified in any order. diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 832a8b8770..8ac957f554 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -46,7 +46,7 @@ This tutorial assumes that you are operating in a command-line environment using a shell like Bash. - Linux: any Terminal window will work -- MacOS X: launch the Terminal application. +- macOS: launch the Terminal application. - Windows 10: install and run the :doc:`Windows Subsystem for Linux ` We also assume that you have downloaded and unpacked a recent LAMMPS source code package @@ -56,7 +56,7 @@ You should change into the top level directory of the LAMMPS source tree all paths mentioned in the tutorial are relative to that. Immediately after downloading it should look like this: -.. code-block:: bash +.. code-block:: console $ ls bench doc lib potentials README tools @@ -104,7 +104,7 @@ the progress of the configuration printed to the screen followed by a summary of the enabled features, options and compiler settings. A typical summary screen will look like this: -.. code-block:: +.. code-block:: console $ cmake ../cmake/ -- The CXX compiler identification is GNU 8.2.0 diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 9209477986..ab7723e8fb 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -78,13 +78,13 @@ machine via HTTPS: .. code-block:: bash - $ git clone https://github.com//lammps.git + git clone https://github.com//lammps.git or, if you have set up your GitHub account for using SSH keys, via SSH: .. code-block:: bash - $ git clone git@github.com:/lammps.git + git clone git@github.com:/lammps.git You can find the proper URL by clicking the "Clone or download"-button: @@ -103,21 +103,21 @@ and use git pull: .. code-block:: bash - $ cd mylammps - $ git checkout develop - $ git pull https://github.com/lammps/lammps develop + cd mylammps + git checkout develop + git pull https://github.com/lammps/lammps develop You can also add this URL as a remote: .. code-block:: bash - $ git remote add upstream https://www.github.com/lammps/lammps + git remote add upstream https://www.github.com/lammps/lammps From then on you can update your upstream branches with: .. code-block:: bash - $ git fetch upstream + git fetch upstream and then refer to the upstream repository branches with `upstream/develop` or `upstream/release` and so on. @@ -129,8 +129,8 @@ workflow that updated this tutorial, and hence we will call the branch .. code-block:: bash - $ git fetch upstream - $ git checkout -b github-tutorial-update upstream/develop + git fetch upstream + git checkout -b github-tutorial-update upstream/develop Now that we have changed branches, we can make our changes to our local repository. Just remember that if you want to start working on another, @@ -150,8 +150,8 @@ After everything is done, add the files to the branch and commit them: .. code-block:: bash - $ git add doc/src/Howto_github.txt - $ git add doc/src/JPG/tutorial*.png + git add doc/src/Howto_github.txt + git add doc/src/JPG/tutorial*.png .. warning:: @@ -174,13 +174,13 @@ useful message that explains the change. .. code-block:: bash - $ git commit -m 'Finally updated the GitHub tutorial' + git commit -m 'Finally updated the GitHub tutorial' After the commit, the changes can be pushed to the same branch on GitHub: .. code-block:: bash - $ git push + git push Git will ask you for your user name and password on GitHub if you have not configured anything. If your local branch is not present on GitHub yet, @@ -188,7 +188,7 @@ it will ask you to add it by running .. code-block:: bash - $ git push --set-upstream origin github-tutorial-update + git push --set-upstream origin github-tutorial-update If you correctly type your user name and password, the feature branch should be added to your fork on GitHub. @@ -198,13 +198,13 @@ If you want to make really sure you push to the right repository .. code-block:: bash - $ git push origin + git push origin or using an explicit URL: .. code-block:: bash - $ git push git@github.com:Pakketeretet2/lammps.git + git push git@github.com:Pakketeretet2/lammps.git ---------- @@ -412,10 +412,10 @@ we need to pull Axel's change back into our branch, and merge them: .. code-block:: bash - $ git add Howto_github.txt - $ git add JPG/tutorial_reverse_pull_request*.png - $ git commit -m "Updated text and images on reverse pull requests" - $ git pull + git add Howto_github.txt + git add JPG/tutorial_reverse_pull_request*.png + git commit -m "Updated text and images on reverse pull requests" + git pull In this case, the merge was painless because git could auto-merge: @@ -428,10 +428,10 @@ commit and push again: .. code-block:: bash - $ git add Howto_github.txt - $ git add JPG/tutorial_reverse_pull_request6.png - $ git commit -m "Merged Axel's suggestions and updated text" - $ git push git@github.com:Pakketeretet2/lammps + git add Howto_github.txt + git add JPG/tutorial_reverse_pull_request6.png + git commit -m "Merged Axel's suggestions and updated text" + git push git@github.com:Pakketeretet2/lammps This merge also shows up on the lammps GitHub page: @@ -456,9 +456,9 @@ branch! .. code-block:: bash - $ git checkout develop - $ git pull https://github.com/lammps/lammps develop - $ git branch -d github-tutorial-update + git checkout develop + git pull https://github.com/lammps/lammps develop + git branch -d github-tutorial-update If you do not pull first, it is not really a problem but git will warn you at the next statement that you are deleting a local branch that @@ -472,7 +472,7 @@ to your remote(s) as well: .. code-block:: bash - $ git push origin :github-tutorial-update + git push origin :github-tutorial-update **Recent changes in the workflow** @@ -486,5 +486,6 @@ simplify comparisons between releases. Finally, all patches and submissions are subject to automatic testing and code checks to make sure they at the very least compile. -A discussion of the LAMMPS developer GitHub workflow can be found in the file -`doc/github-development-workflow.md `_ +A discussion of the LAMMPS developer GitHub workflow can be found in the +file `doc/github-development-workflow.md +`_ diff --git a/doc/src/Howto_grid.rst b/doc/src/Howto_grid.rst new file mode 100644 index 0000000000..74646b4bd2 --- /dev/null +++ b/doc/src/Howto_grid.rst @@ -0,0 +1,102 @@ +Using distributed grids +======================= + +.. versionadded:: 22Dec2022 + +LAMMPS has internal capabilities to create uniformly spaced grids +which overlay the simulation domain. For 2d and 3d simulations these +are 2d and 3d grids respectively. Conceptually a grid can be thought +of as a collection of grid cells. Each grid cell can store one or +more values (data). + +The grid cells and data they store are distributed across processors. +Each processor owns the grid cells (and data) whose center points lie +within the spatial sub-domain of the processor. If needed for its +computations, a processor may also store ghost grid cells with their +data. + +Distributed grids can overlay orthogonal or triclinic simulation +boxes; see the :doc:`Howto triclinic ` doc page for +an explanation of the latter. For a triclinic box, the grid cell +shape conforms to the shape of the simulation domain, +e.g. parallelograms instead of rectangles in 2d. + +If the box size or shape changes during a simulation, the grid changes +with it, so that it always overlays the entire simulation domain. For +non-periodic dimensions, the grid size in that dimension matches the +box size, as set by the :doc:`boundary ` command for fixed +or shrink-wrapped boundaries. + +If load-balancing is invoked by the :doc:`balance ` or +:doc:`fix balance ` commands, then the sub-domain owned +by a processor can change which may also change which grid cells they +own. + +Post-processing and visualization of grid cell data can be enabled by +the :doc:`dump grid `, :doc:`dump grid/vtk `, and +:doc:`dump image ` commands. The latter has an optional +*grid* keyword. The `OVITO visualization tool +`_ also plans (as of Nov 2022) to add support +for visualizing grid cell data (along with atoms) using :doc:`dump +grid ` output files as input. + +.. note:: + + For developers, distributed grids are implemented within the code via + two classes: Grid2d and Grid3d. These partition the grid across + processors and have methods which allow forward and reverse + communication of ghost grid data as well as load balancing. If you + write a new compute or fix which needs a distributed grid, these are + the classes to look at. A new pair style could use a distributed + grid by having a fix define it. Please see the section on + :doc:`using distributed grids within style classes ` + for a detailed description. + +---------- + +These are the commands which currently define or use distributed +grids: + +* :doc:`fix ttm/grid ` - store electron temperature on grid +* :doc:`fix ave/grid ` - time average per-atom or per-grid values +* :doc:`compute property/grid ` - generate grid IDs and coords +* :doc:`dump grid ` - output per-grid values in LAMMPS format +* :doc:`dump grid/vtk ` - output per-grid values in VTK format +* :doc:`dump image grid ` - include colored grid in output images +* :doc:`pair_style amoeba ` - FFT grids +* :doc:`kspace_style pppm ` (and variants) - FFT grids +* :doc:`kspace_style msm ` (and variants) - MSM grids + +The grids used by the :doc:`kspace_style ` can not be +referenced by an input script. However the grids and data created and +used by the other commands can be. + +A compute or fix command may create one or more grids (of different +sizes). Each grid can store one or more data fields. A data field +can be a single value per grid point (per-grid vector) or multiple +values per grid point (per-grid array). See the :doc:`Howto output +` doc page for an explanation of how per-grid data can +be generated by some commands and used by other commands. + +A command accesses grid data from a compute or fix using a *grid +reference* with the following syntax: + +* c_ID:gname:dname +* c_ID:gname:dname[I] +* f_ID:gname:dname +* f_ID:gname:dname[I] + +The prefix "c\_" or "f\_" refers to the ID of the compute or fix; gname is +the name of the grid, which is assigned by the compute or fix; dname is +the name of the data field, which is also assigned by the compute or +fix. + +If the data field is a per-grid vector (one value per grid point), +then no brackets are used to access the values. If the data field is +a per-grid array (multiple values per grid point), then brackets are +used to specify the column I of the array. I ranges from 1 to Ncol +inclusive, where Ncol is the number of columns in the array and is +defined by the compute or fix. + +Currently, there are no per-grid variables implemented in LAMMPS. We +may add this feature at some point. diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index 14bef1a546..9a26aa9243 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -134,18 +134,18 @@ used in stand-alone mode: .. code-block:: bash - % git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - % build the executable pw.x, following the `QE build guide `_ + git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e + build the executable pw.x, following the `QE build guide `_ Here is how to build QE as a shared library which can be used in plugin mode, which results in a libqemdi.so file in /q-e/MDI/src: .. code-block:: bash - % git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - % cd /q-e - % ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" - % make -j 4 mdi + git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e + cd /q-e + ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" + make -j 4 mdi INQ cannot be built as a stand-alone code; it is by design a library. Here is how to build INQ as a shared library which can be used in @@ -154,10 +154,10 @@ plugin mode, which results in a libinqmdi.so file in .. code-block:: bash - % git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git /inq - % cd /inq - % mkdir -p build - % cd build - % ../configure --prefix=/install - % make -j 4 - % make install + git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git /inq + cd /inq + mkdir -p build + cd build + ../configure --prefix=/install + make -j 4 + make install diff --git a/doc/src/Howto_output.rst b/doc/src/Howto_output.rst index d17b865bbd..771ecad8f0 100644 --- a/doc/src/Howto_output.rst +++ b/doc/src/Howto_output.rst @@ -22,14 +22,17 @@ commands you specify. As discussed below, LAMMPS gives you a variety of ways to determine what quantities are computed and printed when the thermodynamics, dump, or fix commands listed above perform output. Throughout this -discussion, note that users can also :doc:`add their own computes and fixes to LAMMPS ` which can then generate values that can then be -output with these commands. +discussion, note that users can also :doc:`add their own computes and +fixes to LAMMPS ` which can then generate values that can then +be output with these commands. -The following sub-sections discuss different LAMMPS command related +The following sub-sections discuss different LAMMPS commands related to output and the kind of data they operate on and produce: -* :ref:`Global/per-atom/local data ` +* :ref:`Global/per-atom/local/per-grid data ` * :ref:`Scalar/vector/array data ` +* :ref:`Per-grid data ` +* :ref:`Disambiguation ` * :ref:`Thermodynamic output ` * :ref:`Dump file output ` * :ref:`Fixes that write output files ` @@ -42,27 +45,32 @@ to output and the kind of data they operate on and produce: .. _global: -Global/per-atom/local data --------------------------- +Global/per-atom/local/per-grid data +----------------------------------- -Various output-related commands work with three different styles of -data: global, per-atom, or local. A global datum is one or more -system-wide values, e.g. the temperature of the system. A per-atom -datum is one or more values per atom, e.g. the kinetic energy of each -atom. Local datums are calculated by each processor based on the -atoms it owns, but there may be zero or more per atom, e.g. a list of -bond distances. +Various output-related commands work with four different styles of +data: global, per-atom, local, and per-grid. A global datum is one or +more system-wide values, e.g. the temperature of the system. A +per-atom datum is one or more values per atom, e.g. the kinetic energy +of each atom. Local datums are calculated by each processor based on +the atoms it owns, but there may be zero or more per atom, e.g. a list +of bond distances. + +A per-grid datum is one or more values per grid cell, for a grid which +overlays the simulation domain. The grid cells and the data they +store are distributed across processors; each processor owns the grid +cells whose center point falls within its sub-domain. .. _scalar: Scalar/vector/array data ------------------------ -Global, per-atom, and local datums can each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for a "compute" or "fix" or "variable" that generates data -will specify both the style and kind of data it produces, e.g. a -per-atom vector. +Global, per-atom, and local datums can come in three kinds: a single +scalar value, a vector of values, or a 2d array of values. The doc +page for a "compute" or "fix" or "variable" that generates data will +specify both the style and kind of data it produces, e.g. a per-atom +vector. When a quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -83,6 +91,18 @@ the dimension twice (array -> scalar). Thus a command that uses scalar values as input can typically also process elements of a vector or array. +.. _grid: + +Per-grid data +------------------------ + +Per-grid data can come in two kinds: a vector of values (one per grid +cekk), or a 2d array of values (multiple values per grid ckk). The +doc page for a "compute" or "fix" that generates data will specify +names for both the grid(s) and datum(s) it produces, e.g. per-grid +vectors or arrays, which can be referenced by other commands. See the +:doc:`Howto grid ` doc page for more details. + .. _disambiguation: Disambiguation @@ -90,15 +110,15 @@ Disambiguation Some computes and fixes produce data in multiple styles, e.g. a global scalar and a per-atom vector. Usually the context in which the input -script references the data determines which style is meant. Example: if -a compute provides both a global scalar and a per-atom vector, the +script references the data determines which style is meant. Example: +if a compute provides both a global scalar and a per-atom vector, the former will be accessed by using ``c_ID`` in an equal-style variable, while the latter will be accessed by using ``c_ID`` in an atom-style -variable. Note that atom-style variable formulas can also access global -scalars, but in this case it is not possible to do directly because of -the ambiguity. Instead, an equal-style variable can be defined which -accesses the global scalar, and that variable used in the atom-style -variable formula in place of ``c_ID``. +variable. Note that atom-style variable formulas can also access +global scalars, but in this case it is not possible to do this +directly because of the ambiguity. Instead, an equal-style variable +can be defined which accesses the global scalar, and that variable can +be used in the atom-style variable formula in place of ``c_ID``. .. _thermo: @@ -107,15 +127,14 @@ Thermodynamic output The frequency and format of thermodynamic output is set by the :doc:`thermo `, :doc:`thermo_style `, and -:doc:`thermo_modify ` commands. The -:doc:`thermo_style ` command also specifies what values -are calculated and written out. Pre-defined keywords can be specified -(e.g. press, etotal, etc). Three additional kinds of keywords can -also be specified (c_ID, f_ID, v_name), where a :doc:`compute ` -or :doc:`fix ` or :doc:`variable ` provides the value to be -output. In each case, the compute, fix, or variable must generate -global values for input to the :doc:`thermo_style custom ` -command. +:doc:`thermo_modify ` commands. The :doc:`thermo_style +` command also specifies what values are calculated and +written out. Pre-defined keywords can be specified (e.g. press, etotal, +etc). Three additional kinds of keywords can also be specified (c_ID, +f_ID, v_name), where a :doc:`compute ` or :doc:`fix ` or +:doc:`variable ` provides the value to be output. In each +case, the compute, fix, or variable must generate global values for +input to the :doc:`thermo_style custom ` command. Note that thermodynamic output values can be "extensive" or "intensive". The former scale with the number of atoms in the system @@ -141,9 +160,10 @@ There is also a :doc:`dump custom ` format where the user specifies what values are output with each atom. Pre-defined atom attributes can be specified (id, x, fx, etc). Three additional kinds of keywords can also be specified (c_ID, f_ID, v_name), where a -:doc:`compute ` or :doc:`fix ` or :doc:`variable ` -provides the values to be output. In each case, the compute, fix, or -variable must generate per-atom values for input to the :doc:`dump custom ` command. +:doc:`compute ` or :doc:`fix ` or :doc:`variable +` provides the values to be output. In each case, the +compute, fix, or variable must generate per-atom values for input to +the :doc:`dump custom ` command. There is also a :doc:`dump local ` format where the user specifies what local values to output. A pre-defined index keyword can be @@ -154,18 +174,23 @@ provides the values to be output. In each case, the compute or fix must generate local values for input to the :doc:`dump local ` command. +There is also a :doc:`dump grid ` format where the user +specifies what per-grid values to output from computes or fixes that +generate per-grid data. + .. _fixoutput: Fixes that write output files ----------------------------- Several fixes take various quantities as input and can write output -files: :doc:`fix ave/time `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, -:doc:`fix ave/correlate `, and :doc:`fix print `. +files: :doc:`fix ave/time `, :doc:`fix ave/chunk +`, :doc:`fix ave/histo `, :doc:`fix +ave/correlate `, and :doc:`fix print `. -The :doc:`fix ave/time ` command enables direct output to -a file and/or time-averaging of global scalars or vectors. The user -specifies one or more quantities as input. These can be global +The :doc:`fix ave/time ` command enables direct output +to a file and/or time-averaging of global scalars or vectors. The +user specifies one or more quantities as input. These can be global :doc:`compute ` values, global :doc:`fix ` values, or :doc:`variables ` of any style except the atom style which produces per-atom values. Since a variable can refer to keywords used @@ -184,8 +209,14 @@ atoms, e.g. individual molecules. The per-atom quantities can be atom density (mass or number) or atom attributes such as position, velocity, force. They can also be per-atom quantities calculated by a :doc:`compute `, by a :doc:`fix `, or by an atom-style -:doc:`variable `. The chunk-averaged output of this fix can -also be used as input to other output commands. +:doc:`variable `. The chunk-averaged output of this fix is +global and can also be used as input to other output commands. + +Note that the :doc:`fix ave/grid ` command can also +average the same per-atom quantities within spatial bins, but it does +this for a distributed grid whose grid cells are owned by different +processors. It outputs per-grid data, not global data, so it is more +efficient for large numbers of averaging bins. The :doc:`fix ave/histo ` command enables direct output to a file of histogrammed quantities, which can be global or per-atom @@ -202,38 +233,53 @@ written to the screen and log file or to a separate file, periodically during a running simulation. The line can contain one or more :doc:`variable ` values for any style variable except the vector or atom styles). As explained above, variables themselves can -contain references to global values generated by :doc:`thermodynamic keywords `, :doc:`computes `, -:doc:`fixes `, or other :doc:`variables `, or to per-atom -values for a specific atom. Thus the :doc:`fix print ` -command is a means to output a wide variety of quantities separate -from normal thermodynamic or dump file output. +contain references to global values generated by :doc:`thermodynamic +keywords `, :doc:`computes `, :doc:`fixes +`, or other :doc:`variables `, or to per-atom values +for a specific atom. Thus the :doc:`fix print ` command is +a means to output a wide variety of quantities separate from normal +thermodynamic or dump file output. .. _computeoutput: Computes that process output quantities --------------------------------------- -The :doc:`compute reduce ` and :doc:`compute reduce/region ` commands take one or more per-atom -or local vector quantities as inputs and "reduce" them (sum, min, max, +The :doc:`compute reduce ` and :doc:`compute +reduce/region ` commands take one or more per-atom or +local vector quantities as inputs and "reduce" them (sum, min, max, ave) to scalar quantities. These are produced as output values which can be used as input to other output commands. -The :doc:`compute slice ` command take one or more global -vector or array quantities as inputs and extracts a subset of their -values to create a new vector or array. These are produced as output -values which can be used as input to other output commands. +The :doc:`compute slice ` command take one or more +global vector or array quantities as inputs and extracts a subset of +their values to create a new vector or array. These are produced as +output values which can be used as input to other output commands. -The :doc:`compute property/atom ` command takes a -list of one or more pre-defined atom attributes (id, x, fx, etc) and +The :doc:`compute property/atom ` command takes +a list of one or more pre-defined atom attributes (id, x, fx, etc) and stores the values in a per-atom vector or array. These are produced as output values which can be used as input to other output commands. -The list of atom attributes is the same as for the :doc:`dump custom ` command. +The list of atom attributes is the same as for the :doc:`dump custom +` command. -The :doc:`compute property/local ` command takes -a list of one or more pre-defined local attributes (bond info, angle -info, etc) and stores the values in a local vector or array. These -are produced as output values which can be used as input to other -output commands. +The :doc:`compute property/local ` command +takes a list of one or more pre-defined local attributes (bond info, +angle info, etc) and stores the values in a local vector or array. +These are produced as output values which can be used as input to +other output commands. + +The :doc:`compute property/grid ` command takes +a list of one or more pre-defined per-grid attributes (id, grid cell +coords, etc) and stores the values in a per-grid vector or array. +These are produced as output values which can be used as input to the +:doc:`dump grid ` command. + +The :doc:`compute property/chunk ` command +takes a list of one or more pre-defined chunk attributes (id, count, +coords for spatial bins) and stores the values in a global vector or +array. These are produced as output values which can be used as input +to other output commands. .. _fixprocoutput: @@ -247,18 +293,42 @@ a time. The :doc:`fix ave/atom ` command performs time-averaging of per-atom vectors. The per-atom quantities can be atom attributes such as position, velocity, force. They can also be per-atom -quantities calculated by a :doc:`compute `, by a -:doc:`fix `, or by an atom-style :doc:`variable `. The +quantities calculated by a :doc:`compute `, by a :doc:`fix +`, or by an atom-style :doc:`variable `. The time-averaged per-atom output of this fix can be used as input to other output commands. -The :doc:`fix store/state ` command can archive one or -more per-atom attributes at a particular time, so that the old values -can be used in a future calculation or output. The list of atom -attributes is the same as for the :doc:`dump custom ` command, -including per-atom quantities calculated by a :doc:`compute `, -by a :doc:`fix `, or by an atom-style :doc:`variable `. -The output of this fix can be used as input to other output commands. +The :doc:`fix store/state ` command can archive one +or more per-atom attributes at a particular time, so that the old +values can be used in a future calculation or output. The list of +atom attributes is the same as for the :doc:`dump custom ` +command, including per-atom quantities calculated by a :doc:`compute +`, by a :doc:`fix `, or by an atom-style :doc:`variable +`. The output of this fix can be used as input to other +output commands. + +The :doc:`fix ave/grid ` command performs time-averaging +of either per-atom or per-grid data. + +For per-atom data it performs averaging for the atoms within each grid +cell, similar to the :doc:`fix ave/chunk ` command when +its chunks are defined as regular 2d or 3d bins. The per-atom +quantities can be atom density (mass or number) or atom attributes +such as position, velocity, force. They can also be per-atom +quantities calculated by a :doc:`compute `, by a :doc:`fix +`, or by an atom-style :doc:`variable `. + +The chief difference between the :doc:`fix ave/grid ` +and :doc:`fix ave/chunk ` commands when used in this +context is that the former uses a distributed grid, while the latter +uses a global grid. Distributed means that each processor owns the +subset of grid cells within its sub-domain. Global means that each +processor owns a copy of the entire grid. The :doc:`fix ave/grid +` command is thus more efficient for large grids. + +For per-grid data, the :doc:`fix ave/grid ` command +takes inputs for grid data produced by other computes or fixes and +averages the values for each grid point over time. .. _compute: @@ -266,24 +336,25 @@ Computes that generate values to output --------------------------------------- Every :doc:`compute ` in LAMMPS produces either global or -per-atom or local values. The values can be scalars or vectors or -arrays of data. These values can be output using the other commands -described in this section. The page for each compute command +per-atom or local or per-grid values. The values can be scalars or +vectors or arrays of data. These values can be output using the other +commands described in this section. The page for each compute command describes what it produces. Computes that produce per-atom or local -values have the word "atom" or "local" in their style name. Computes -without the word "atom" or "local" produce global values. +or per-grid values have the word "atom" or "local" or "grid as the +last word in their style name. Computes without the word "atom" or +"local" or "grid" produce global values. .. _fix: Fixes that generate values to output ------------------------------------ -Some :doc:`fixes ` in LAMMPS produces either global or per-atom or -local values which can be accessed by other commands. The values can -be scalars or vectors or arrays of data. These values can be output -using the other commands described in this section. The page for -each fix command tells whether it produces any output quantities and -describes them. +Some :doc:`fixes ` in LAMMPS produces either global or per-atom +or local or per-grid values which can be accessed by other commands. +The values can be scalars or vectors or arrays of data. These values +can be output using the other commands described in this section. The +page for each fix command tells whether it produces any output +quantities and describes them. .. _variable: @@ -300,6 +371,8 @@ computes, fixes, and other variables. The values generated by variables can be used as input to and thus output by the other commands described in this section. +Per-grid variables have not (yet) been implemented. + .. _table: Summary table of output options and data flow between commands @@ -319,44 +392,52 @@ Also note that, as described above, when a command takes a scalar as input, that could be an element of a vector or array. Likewise a vector input could be a column of an array. -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| Command | Input | Output | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`thermo_style custom ` | global scalars | screen, log file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`dump custom ` | per-atom vectors | dump file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`dump local ` | local vectors | dump file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix print ` | global scalar from variable | screen, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`print ` | global scalar from variable | screen | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`computes ` | N/A | global/per-atom/local scalar/vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fixes ` | N/A | global/per-atom/local scalar/vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`variables ` | global scalars and vectors, per-atom vectors | global scalar and vector, per-atom vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute reduce ` | per-atom/local vectors | global scalar/vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute slice ` | global vectors/arrays | global vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute property/atom ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`compute property/local ` | local vectors | local vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix vector ` | global scalars | global vector | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/atom ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/time ` | global scalars/vectors | global scalar/vector/array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/chunk ` | per-atom vectors | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/histo ` | global/per-atom/local scalars and vectors | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix ave/correlate ` | global scalars | global array, file | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ -| :doc:`fix store/state ` | per-atom vectors | per-atom vector/array | -+--------------------------------------------------------+----------------------------------------------+-------------------------------------------+ ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| Command | Input | Output | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`thermo_style custom ` | global scalars | screen, log file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump custom ` | per-atom vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump local ` | local vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`dump grid ` | per-grid vectors | dump file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix print ` | global scalar from variable | screen, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`print ` | global scalar from variable | screen | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`computes ` | N/A | global/per-atom/local/per-grid scalar/vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fixes ` | N/A | global/per-atom/local/per-grid scalar/vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`variables ` | global scalars and vectors, per-atom vectors | global scalar and vector, per-atom vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute reduce ` | per-atom/local vectors | global scalar/vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute slice ` | global vectors/arrays | global vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/atom ` | N/A | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/local ` | N/A | local vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/grid ` | N/A | per-grid vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`compute property/chunk ` | N/A | global vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix vector ` | global scalars | global vector | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/atom ` | per-atom vectors | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/time ` | global scalars/vectors | global scalar/vector/array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/chunk ` | per-atom vectors | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/grid ` | per-atom vectors or per-grid vectors | per-grid vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/histo ` | global/per-atom/local scalars and vectors | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix ave/correlate ` | global scalars | global array, file | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ +| :doc:`fix store/state ` | per-atom vectors | per-atom vector/array | ++--------------------------------------------------------+----------------------------------------------+----------------------------------------------------+ diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst index 6c788e2365..a182d4a050 100644 --- a/doc/src/Howto_pylammps.rst +++ b/doc/src/Howto_pylammps.rst @@ -152,14 +152,14 @@ Creating a new instance of PyLammps To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new *lammps* instance is created. -.. code-block:: Python +.. code-block:: python from lammps import PyLammps L = PyLammps() You can also initialize PyLammps on top of this existing *lammps* object: -.. code-block:: Python +.. code-block:: python from lammps import lammps, PyLammps lmp = lammps() @@ -180,14 +180,14 @@ For instance, let's take the following LAMMPS command: In the original interface this command can be executed with the following Python code if *L* was a lammps instance: -.. code-block:: Python +.. code-block:: python L.command("region box block 0 10 0 5 -0.5 0.5") With the PyLammps interface, any command can be split up into arbitrary parts separated by white-space, passed as individual arguments to a region method. -.. code-block:: Python +.. code-block:: python L.region("box block", 0, 10, 0, 5, -0.5, 0.5) @@ -199,14 +199,14 @@ The benefit of this approach is avoiding redundant command calls and easier parameterization. In the original interface parameterization needed to be done manually by creating formatted strings. -.. code-block:: Python +.. code-block:: python L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) In contrast, methods of PyLammps accept parameters directly and will convert them automatically to a final command string. -.. code-block:: Python +.. code-block:: python L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) @@ -256,7 +256,7 @@ LAMMPS variables can be both defined and accessed via the PyLammps interface. To define a variable you can use the :doc:`variable ` command: -.. code-block:: Python +.. code-block:: python L.variable("a index 2") @@ -265,14 +265,14 @@ A dictionary of all variables is returned by L.variables you can access an individual variable by retrieving a variable object from the L.variables dictionary by name -.. code-block:: Python +.. code-block:: python a = L.variables['a'] The variable value can then be easily read and written by accessing the value property of this object. -.. code-block:: Python +.. code-block:: python print(a.value) a.value = 4 @@ -284,7 +284,7 @@ LAMMPS expressions can be immediately evaluated by using the eval method. The passed string parameter can be any expression containing global thermo values, variables, compute or fix data. -.. code-block:: Python +.. code-block:: python result = L.eval("ke") # kinetic energy result = L.eval("pe") # potential energy @@ -298,7 +298,7 @@ All atoms in the current simulation can be accessed by using the L.atoms list. Each element of this list is an object which exposes its properties (id, type, position, velocity, force, etc.). -.. code-block:: Python +.. code-block:: python # access first atom L.atoms[0].id @@ -311,7 +311,7 @@ position, velocity, force, etc.). Some properties can also be used to set: -.. code-block:: Python +.. code-block:: python # set position in 2D simulation L.atoms[0].position = (1.0, 0.0) @@ -328,7 +328,7 @@ after a run via the L.runs list. This list contains a growing list of run data. The first element is the output of the first run, the second element that of the second run. -.. code-block:: Python +.. code-block:: python L.run(1000) L.runs[0] # data of first 1000 time steps @@ -339,14 +339,14 @@ the second run. Each run contains a dictionary of all trajectories. Each trajectory is accessible through its thermo name: -.. code-block:: Python +.. code-block:: python L.runs[0].thermo.Step # list of time steps in first run L.runs[0].thermo.Ke # list of kinetic energy values in first run Together with matplotlib plotting data out of LAMMPS becomes simple: -.. code-block:: Python +.. code-block:: python import matplotlib.plot as plt steps = L.runs[0].thermo.Step @@ -406,7 +406,7 @@ Four atoms are placed in the simulation and the dihedral potential is applied on them using a datafile. Then one of the atoms is rotated along the central axis by setting its position from Python, which changes the dihedral angle. -.. code-block:: Python +.. code-block:: python phi = [d \* math.pi / 180 for d in range(360)] @@ -439,7 +439,7 @@ Initially, a 2D system is created in a state with minimal energy. It is then disordered by moving each atom by a random delta. -.. code-block:: Python +.. code-block:: python random.seed(27848) deltaperturb = 0.2 @@ -458,7 +458,7 @@ It is then disordered by moving each atom by a random delta. Finally, the Monte Carlo algorithm is implemented in Python. It continuously moves random atoms by a random delta and only accepts certain moves. -.. code-block:: Python +.. code-block:: python estart = L.eval("pe") elast = estart @@ -517,7 +517,7 @@ PyLammps can be run in parallel using mpi4py. This python package can be install The following is a short example which reads in an existing LAMMPS input file and executes it in parallel. You can find in.melt in the examples/melt folder. -.. code-block:: Python +.. code-block:: python from mpi4py import MPI from lammps import PyLammps diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index 18a5dfd775..3fe630a120 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -43,7 +43,7 @@ JSON "ke": $(ke) }""" file current_state.json screen no -.. code-block:: JSON +.. code-block:: json :caption: current_state.json { diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst index 34b45fcf8b..8856da2600 100644 --- a/doc/src/Install_conda.rst +++ b/doc/src/Install_conda.rst @@ -1,7 +1,8 @@ Download an executable for Linux or Mac via Conda ------------------------------------------------- -Binaries are available for MacOS or Linux via `Conda `_. +Pre-compiled LAMMPS binaries are available for macOS or Linux via the +`Conda `_ package management system. First, one must setup the Conda package manager on your system. Follow the instructions to install `Miniconda `_, then create a conda @@ -10,15 +11,15 @@ install: .. code-block:: bash - % conda config --add channels conda-forge - % conda create -n my-lammps-env + conda config --add channels conda-forge + conda create -n my-lammps-env Then, you can install LAMMPS on your system with the following command: .. code-block:: bash - % conda activate my-lammps-env - % conda install lammps + conda activate my-lammps-env + conda install lammps The LAMMPS binary is built with the :ref:`KIM package ` which results in Conda also installing the `kim-api` binaries when LAMMPS is @@ -27,7 +28,7 @@ install the `openkim-models` package .. code-block:: bash - % conda install openkim-models + conda install openkim-models If you have problems with the installation you can post issues to `this link `_. diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index a0b141b0ca..99c57044e2 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -41,7 +41,7 @@ create a local copy of the LAMMPS repository with a command like: .. code-block:: bash - $ git clone -b release https://github.com/lammps/lammps.git mylammps + git clone -b release https://github.com/lammps/lammps.git mylammps where "mylammps" is the name of the directory you wish to create on your machine and "release" is one of the 3 branches listed above. @@ -78,10 +78,10 @@ from within the "mylammps" directory: .. code-block:: bash - $ git checkout release # not needed if you always stay in this branch - $ git checkout stable # use one of these 3 checkout commands - $ git checkout develop # to choose the branch to follow - $ git pull + git checkout release # not needed if you always stay in this branch + git checkout stable # use one of these 3 checkout commands + git checkout develop # to choose the branch to follow + git pull Doing a "pull" will not change any files you have added to the LAMMPS directory structure. It will also not change any existing LAMMPS @@ -97,7 +97,7 @@ this is as follows. .. code-block:: bash - $ git checkout tagID + git checkout tagID Stable versions and what tagID to use for a particular stable version are discussed on `this page `_. @@ -138,13 +138,13 @@ changed. How to do this depends on the build system you are using. .. code-block:: bash - $ make purge # remove any deprecated src files - $ make package-update # sync package files with src files - $ make foo # re-build for your machine (mpi, serial, etc) + make purge # remove any deprecated src files + make package-update # sync package files with src files + make foo # re-build for your machine (mpi, serial, etc) to enforce consistency of the source between the src folder and package directories. This is OK to do even if you don't - use any packages. The "make purge" command removes any deprecated + use any packages. The ``make purge`` command removes any deprecated src files if they were removed by the patch from a package sub-directory. @@ -160,9 +160,9 @@ changed. How to do this depends on the build system you are using. :class: note The servers at github.com support the "https://" access protocol for - anonymous, read-only access. If you have a suitably configured GitHub - account, you may also use SSH protocol with the - URL "git@github.com:lammps/lammps.git". + anonymous, read-only access. If you have a suitably configured + GitHub account, you may also use SSH protocol with the URL + "git@github.com:lammps/lammps.git". The LAMMPS GitHub project is currently managed by Axel Kohlmeyer (Temple U, akohlmey at gmail.com). diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index 15a244f117..2d2035d68d 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -34,7 +34,7 @@ To install LAMMPS do the following once: .. code-block:: bash - $ sudo apt-get install lammps + sudo apt-get install lammps This downloads an executable named ``lmp`` to your box and multiple packages with supporting data, examples and libraries as well as any @@ -43,13 +43,13 @@ to run input scripts: .. code-block:: bash - $ lmp -in in.lj + lmp -in in.lj To update LAMMPS to the latest packaged version, do the following: .. code-block:: bash - $ sudo apt-get update + sudo apt-get update which will also update other packages on your system. @@ -61,14 +61,14 @@ package .. code-block:: bash - $ sudo apt-get install openkim-models + sudo apt-get install openkim-models Or use the KIM-API commands to download and install individual models. To un-install LAMMPS, do the following: .. code-block:: bash - $ sudo apt-get remove lammps + sudo apt-get remove lammps Please use ``lmp -help`` to see which compilation options, packages, and styles are included in the binary. @@ -103,9 +103,9 @@ To install LAMMPS with OpenMPI and run an input ``in.lj`` with 2 CPUs do: .. code-block:: bash - $ dnf install lammps-openmpi - $ module load mpi/openmpi-x86_64 - $ mpirun -np 2 lmp -in in.lj + dnf install lammps-openmpi + module load mpi/openmpi-x86_64 + mpirun -np 2 lmp -in in.lj The ``dnf install`` command is needed only once. In case of a new LAMMPS stable release, ``dnf update`` will automatically update to the newer @@ -121,7 +121,7 @@ can install the `openkim-models` package .. code-block:: bash - $ dnf install openkim-models + dnf install openkim-models Please use ``lmp -help`` to see which compilation options, packages, and styles are included in the binary. @@ -162,14 +162,14 @@ in OpenSuse as of Leap 15.0. You can install the package with: .. code-block:: bash - $ zypper install lammps + zypper install lammps This includes support for OpenMPI. The name of the LAMMPS executable is ``lmp``. Thus to run an input in parallel on 2 CPUs you would do: .. code-block:: bash - $ mpirun -np 2 lmp -in in.lj + mpirun -np 2 lmp -in in.lj Please use ``lmp -help`` to see which compilation options, packages, and styles are included in the binary. @@ -181,7 +181,7 @@ can install the `openkim-models` package .. code-block:: bash - $ zypper install openkim-models + zypper install openkim-models Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. @@ -197,7 +197,7 @@ typing: .. code-block:: bash - % emerge --ask lammps + emerge --ask lammps Note that in Gentoo the LAMMPS source is downloaded and the package is built on the your machine. @@ -206,7 +206,7 @@ Certain LAMMPS packages can be enable via USE flags, type .. code-block:: bash - % equery uses lammps + equery uses lammps for details. @@ -229,10 +229,10 @@ any of the above names in-place of lammps. .. code-block:: bash - $ git clone https://aur.archlinux.org/lammps.git - $ cd lammps - $ makepkg -s - $ makepkg -i + git clone https://aur.archlinux.org/lammps.git + cd lammps + makepkg -s + makepkg -i To update, you may repeat the above, or change into the cloned directory, and execute the following, after which, if there are any changes, you may @@ -240,7 +240,7 @@ use makepkg as above. .. code-block:: bash - $ git pull + git pull Alternatively, you may use an AUR helper to install these packages. diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 4bc0dcb88b..3b7be3722c 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -12,7 +12,7 @@ the following commands: .. code-block:: bash - % brew install lammps + brew install lammps This will install the executables "lammps_serial" and "lammps_mpi", as well as the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories. @@ -22,7 +22,7 @@ Lennard-Jones benchmark file: .. code-block:: bash - % brew test lammps -v + brew test lammps -v The LAMMPS binary is built with the :ref:`KIM package ` which results in Homebrew also installing the `kim-api` binaries when LAMMPS is @@ -31,7 +31,7 @@ install the `openkim-models` package .. code-block:: bash - % brew install openkim-models + brew install openkim-models If you have problems with the installation you can post issues to `this link `_. diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 21727a4aeb..e17ab2bd46 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -26,7 +26,7 @@ command: .. code-block:: bash - $ tar -xzvf lammps*.tar.gz + tar -xzvf lammps*.tar.gz This will create a LAMMPS directory with the version date in its name, e.g. lammps-23Jun18. @@ -40,7 +40,7 @@ with the following command, to create a lammps- dir: .. code-block:: bash - $ unzip lammps*.zip + unzip lammps*.zip This version corresponds to the selected LAMMPS patch or stable release. diff --git a/doc/src/Library_config.rst b/doc/src/Library_config.rst index 04b12f35de..481edcee7c 100644 --- a/doc/src/Library_config.rst +++ b/doc/src/Library_config.rst @@ -39,7 +39,7 @@ crashes within LAMMPS may be recovered from by enabling :ref:`exceptions `, avoiding them proactively is a safer approach. -.. code-block:: C +.. code-block:: c :caption: Example for using configuration settings functions #include "library.h" diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 8ccc2e80ce..546db9b3be 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -22,7 +22,7 @@ as the "handle" argument in subsequent function calls until that instance is destroyed by calling :cpp:func:`lammps_close`. Here is a simple example demonstrating its use: -.. code-block:: C +.. code-block:: c #include "library.h" #include diff --git a/doc/src/Library_execute.rst b/doc/src/Library_execute.rst index 201d9c01b0..44b601ba4c 100644 --- a/doc/src/Library_execute.rst +++ b/doc/src/Library_execute.rst @@ -30,7 +30,7 @@ be included in the file or strings, and expansion of variables with ``${name}`` or ``$(expression)`` syntax is performed. Below is a short example using some of these functions. -.. code-block:: C +.. code-block:: c /* define to make the otherwise hidden prototype for "lammps_open()" visible */ #define LAMMPS_LIB_MPI diff --git a/doc/src/Library_properties.rst b/doc/src/Library_properties.rst index dfd72adc95..b3a8f9ea5a 100644 --- a/doc/src/Library_properties.rst +++ b/doc/src/Library_properties.rst @@ -32,7 +32,7 @@ indexed accordingly. Per-atom data can change sizes and ordering at every neighbor list rebuild or atom sort event as atoms migrate between sub-domains and processors. -.. code-block:: C +.. code-block:: c #include "library.h" #include diff --git a/doc/src/Library_utility.rst b/doc/src/Library_utility.rst index 9d16daae0b..e555b79c0b 100644 --- a/doc/src/Library_utility.rst +++ b/doc/src/Library_utility.rst @@ -7,6 +7,7 @@ functions. They do not directly call the LAMMPS library. - :cpp:func:`lammps_encode_image_flags` - :cpp:func:`lammps_decode_image_flags` - :cpp:func:`lammps_set_fix_external_callback` +- :cpp:func:`lammps_fix_external_get_force` - :cpp:func:`lammps_fix_external_set_energy_global` - :cpp:func:`lammps_fix_external_set_energy_peratom` - :cpp:func:`lammps_fix_external_set_virial_global` @@ -44,6 +45,11 @@ where such memory buffers were allocated that require the use of ----------------------- +.. doxygenfunction:: lammps_fix_external_get_force + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_fix_external_set_energy_global :project: progguide diff --git a/doc/src/Modify_bond.rst b/doc/src/Modify_bond.rst index 682237b8bd..58b08de81b 100644 --- a/doc/src/Modify_bond.rst +++ b/doc/src/Modify_bond.rst @@ -13,24 +13,65 @@ Here is a brief description of common methods you define in your new derived class. See bond.h, angle.h, dihedral.h, and improper.h for details and specific additional methods. -+-----------------------+---------------------------------------------------------------------------------------+ -| init | check if all coefficients are set, calls *init_style* (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| init_style | check if style specific conditions are met (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| compute | compute the molecular interactions (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| settings | apply global settings for all types (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ -| coeff | set coefficients for one type (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| equilibrium_distance | length of bond, used by SHAKE (required, bond only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| write & read_restart | writes/reads coeffs to restart files (required) | -+-----------------------+---------------------------------------------------------------------------------------+ -| single | force (bond only) and energy of a single bond or angle (required, bond or angle only) | -+-----------------------+---------------------------------------------------------------------------------------+ -| memory_usage | tally memory allocated by the style (optional) | -+-----------------------+---------------------------------------------------------------------------------------+ ++-----------------------+---------------------------------------------------------------------+ +| Required | "pure" methods that *must* be overridden in a derived class | ++=======================+=====================================================================+ +| compute | compute the molecular interactions for all listed items | ++-----------------------+---------------------------------------------------------------------+ +| coeff | set coefficients for one type | ++-----------------------+---------------------------------------------------------------------+ +| equilibrium_distance | length of bond, used by SHAKE (bond styles only) | ++-----------------------+---------------------------------------------------------------------+ +| equilibrium_angle | opening of angle, used by SHAKE (angle styles only) | ++-----------------------+---------------------------------------------------------------------+ +| write & read_restart | writes/reads coeffs to restart files | ++-----------------------+---------------------------------------------------------------------+ +| single | force/r (bond styles only) and energy of a single bond or angle | ++-----------------------+---------------------------------------------------------------------+ + + ++--------------------------------+----------------------------------------------------------------------+ +| Optional | methods that have a default or dummy implementation | ++================================+======================================================================+ +| init | check if all coefficients are set, calls init_style() | ++--------------------------------+----------------------------------------------------------------------+ +| init_style | check if style specific conditions are met | ++--------------------------------+----------------------------------------------------------------------+ +| settings | apply global settings for all types | ++--------------------------------+----------------------------------------------------------------------+ +| write & read_restart_settings | writes/reads global style settings to restart files | ++--------------------------------+----------------------------------------------------------------------+ +| write_data | write corresponding Coeffs section(s) in data file | ++--------------------------------+----------------------------------------------------------------------+ +| memory_usage | tally memory allocated by the style | ++--------------------------------+----------------------------------------------------------------------+ +| extract | provide access to internal data (bond or angle styles only) | ++--------------------------------+----------------------------------------------------------------------+ +| reinit | reset all type-based parameters, called by fix adapt (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ +| pack & unpack_forward_comm | copy data to and from buffer in forward communication (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ +| pack & unpack_reverse_comm | copy data to and from buffer in reverse communication (bonds only) | ++--------------------------------+----------------------------------------------------------------------+ + +Here is a list of flags or settings that should be set in the +constructor of the derived class when they differ from the default +setting. + ++---------------------------------+------------------------------------------------------------------------------+---------+ +| Name of flag | Description | default | ++=================================+==============================================================================+=========+ +| writedata | 1 if write_data() is implemented | 1 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| single_extra | number of extra single values calculated (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| partial_flag | 1 if bond type can be set to 0 and deleted (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| reinitflag | 1 if style has reinit() and is compatible with fix adapt | 1 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_forward | size of buffer (in doubles) for forward communication (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_reverse | size of buffer (in doubles) for reverse communication (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ +| comm_reverse_off | size of buffer for reverse communication with newton off (bond styles only) | 0 | ++---------------------------------+------------------------------------------------------------------------------+---------+ diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 6913204504..38f5ade567 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -1,35 +1,121 @@ Pair styles =========== -Classes that compute pairwise interactions are derived from the Pair -class. In LAMMPS, pairwise calculation include many-body potentials -such as EAM or Tersoff where particles interact without a static bond -topology. New styles can be created to add new pair potentials to -LAMMPS. +Classes that compute pairwise non-bonded interactions are derived from +the Pair class. In LAMMPS, pairwise calculation include many-body +potentials such as EAM, Tersoff, or ReaxFF where particles interact +without an explicit bond topology but include interactions beyond +pairwise non-bonded contributions. New styles can be created to add +support for additional pair potentials to LAMMPS. When the +modifications are small, sometimes it is more effective to derive from +an existing pair style class. This latter approach is also used by +:doc:`Accelerator packages ` where the accelerated style +names differ from their base classes by an appended suffix. -Pair_lj_cut.cpp is a simple example of a Pair class, though it -includes some optional methods to enable its use with rRESPA. +The file ``src/pair_lj_cut.cpp`` is an example of a Pair class with a +very simple potential function. It includes several optional methods to +enable its use with :doc:`run_style respa ` and :doc:`compute +group/group `. -Here is a brief description of the class methods in pair.h: +Here is a brief list of some the class methods in the Pair class that +*must* be or *may* be overridden in a derived class. +---------------------------------+---------------------------------------------------------------------+ +| Required | "pure" methods that *must* be overridden in a derived class | ++=================================+=====================================================================+ | compute | workhorse routine that computes pairwise interactions | +---------------------------------+---------------------------------------------------------------------+ -| settings | reads the input script line with arguments you define | +| settings | processes the arguments to the pair_style command | +---------------------------------+---------------------------------------------------------------------+ -| coeff | set coefficients for one i,j type pair | -+---------------------------------+---------------------------------------------------------------------+ -| init_one | perform initialization for one i,j type pair | -+---------------------------------+---------------------------------------------------------------------+ -| init_style | initialization specific to this pair style | -+---------------------------------+---------------------------------------------------------------------+ -| write & read_restart | write/read i,j pair coeffs to restart files | -+---------------------------------+---------------------------------------------------------------------+ -| write & read_restart_settings | write/read global settings to restart files | -+---------------------------------+---------------------------------------------------------------------+ -| single | force/r and energy of a single pairwise interaction between 2 atoms | -+---------------------------------+---------------------------------------------------------------------+ -| compute_inner/middle/outer | versions of compute used by rRESPA | +| coeff | set coefficients for one i,j type pair, called from pair_coeff | +---------------------------------+---------------------------------------------------------------------+ -The inner/middle/outer routines are optional. ++---------------------------------+----------------------------------------------------------------------+ +| Optional | methods that have a default or dummy implementation | ++=================================+======================================================================+ +| init_one | perform initialization for one i,j type pair | ++---------------------------------+----------------------------------------------------------------------+ +| init_style | style initialization: request neighbor list(s), error checks | ++---------------------------------+----------------------------------------------------------------------+ +| init_list | Neighbor class callback function to pass neighbor list to pair style | ++---------------------------------+----------------------------------------------------------------------+ +| single | force/r and energy of a single pairwise interaction between 2 atoms | ++---------------------------------+----------------------------------------------------------------------+ +| compute_inner/middle/outer | versions of compute used by rRESPA | ++---------------------------------+----------------------------------------------------------------------+ +| memory_usage | return estimated amount of memory used by the pair style | ++---------------------------------+----------------------------------------------------------------------+ +| modify_params | process arguments to pair_modify command | ++---------------------------------+----------------------------------------------------------------------+ +| extract | provide access to internal scalar or per-type data like cutoffs | ++---------------------------------+----------------------------------------------------------------------+ +| extract_peratom | provide access to internal per-atom data | ++---------------------------------+----------------------------------------------------------------------+ +| setup | initialization at the beginning of a run | ++---------------------------------+----------------------------------------------------------------------+ +| finish | called at the end of a run, e.g. to print | ++---------------------------------+----------------------------------------------------------------------+ +| write & read_restart | write/read i,j pair coeffs to restart files | ++---------------------------------+----------------------------------------------------------------------+ +| write & read_restart_settings | write/read global settings to restart files | ++---------------------------------+----------------------------------------------------------------------+ +| write_data | write Pair Coeffs section to data file | ++---------------------------------+----------------------------------------------------------------------+ +| write_data_all | write PairIJ Coeffs section to data file | ++---------------------------------+----------------------------------------------------------------------+ +| pack & unpack_forward_comm | copy data to and from buffer if style uses forward communication | ++---------------------------------+----------------------------------------------------------------------+ +| pack & unpack_reverse_comm | copy data to and from buffer if style uses reverse communication | ++---------------------------------+----------------------------------------------------------------------+ +| reinit | reset all type-based parameters, called by fix adapt for example | ++---------------------------------+----------------------------------------------------------------------+ +| reset_dt | called when the time step is changed by timestep or fix reset/dt | ++---------------------------------+----------------------------------------------------------------------+ + +Here is a list of flags or settings that should be set in the +constructor of the derived pair class when they differ from the default +setting. + ++---------------------------------+-------------------------------------------------------------+---------+ +| Name of flag | Description | default | ++=================================+=============================================================+=========+ +| single_enable | 1 if single() method is implemented, 0 if missing | 1 | ++---------------------------------+-------------------------------------------------------------+---------+ +| respa_enable | 1 if pair style has compute_inner/middle/outer() | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| restartinfo | 1 if pair style writes its settings to a restart | 1 | ++---------------------------------+-------------------------------------------------------------+---------+ +| one_coeff | 1 if only a pair_coeff * * command is allowed | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| manybody_flag | 1 if pair style is a manybody potential | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| unit_convert_flag | value != 0 indicates support for unit conversion | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| no_virial_fdotr_compute | 1 if pair style does not call virial_fdotr_compute() | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| writedata | 1 if write_data() and write_data_all() are implemented | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| comm_forward | size of buffer (in doubles) for forward communication | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| comm_reverse | size of buffer (in doubles) for reverse communication | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| ghostneigh | 1 if cutghost is set and style uses neighbors of ghosts | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| finitecutflag | 1 if cutoff depends on diameter of atoms | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| reinitflag | 1 if style has reinit() and is compatible with fix adapt | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| ewaldflag | 1 if compatible with kspace_style ewald | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| pppmflag | 1 if compatible with kspace_style pppm | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| msmflag | 1 if compatible with kspace_style msm | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| dispersionflag | 1 if compatible with ewald/disp or pppm/disp | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| tip4pflag | 1 if compatible with kspace_style pppm/tip4p | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| dipoleflag | 1 if compatible with dipole kspace_style | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ +| spinflag | 1 if compatible with spin kspace_style | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 2a3f5fc391..79d5d872aa 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -68,6 +68,7 @@ page gives those details. * :ref:`KSPACE ` * :ref:`LATBOLTZ ` * :ref:`LATTE ` + * :ref:`LEPTON ` * :ref:`MACHDYN ` * :ref:`MANIFOLD ` * :ref:`MANYBODY ` @@ -80,6 +81,7 @@ page gives those details. * :ref:`ML-HDNNP ` * :ref:`ML-IAP ` * :ref:`ML-PACE ` + * :ref:`ML-POD ` * :ref:`ML-QUIP ` * :ref:`ML-RANN ` * :ref:`ML-SNAP ` @@ -491,22 +493,21 @@ COLVARS package **Contents:** -COLVARS stands for collective variables, which can be used to -implement various enhanced sampling methods, including Adaptive -Biasing Force, Metadynamics, Steered MD, Umbrella Sampling and -Restraints. A :doc:`fix colvars ` command is implemented -which wraps a COLVARS library, which implements these methods. -simulations. +Colvars stands for collective variables, which can be used to implement +various enhanced sampling methods, including Adaptive Biasing Force, +Metadynamics, Steered MD, Umbrella Sampling and Restraints. A :doc:`fix +colvars ` command is implemented which wraps a COLVARS +library, which implements these methods. simulations. -**Authors:** The COLVARS library is written and maintained by -Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) -and Jerome Henin (LISM, CNRS, Marseille, France), originally for -the NAMD MD code, but with portability in mind. Axel Kohlmeyer -(Temple U) provided the interface to LAMMPS. +**Authors:** The COLVARS library is written and maintained by Giacomo +Fiorin (NIH, Bethesda, MD, USA) and Jerome Henin (CNRS, Paris, France), +originally for the NAMD MD code, but with portability in mind. Axel +Kohlmeyer (Temple U) provided the interface to LAMMPS. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on +the :doc:`Build extras ` page. **Supporting info:** @@ -515,6 +516,8 @@ This package has :ref:`specific installation instructions ` on the :doc * src/COLVARS/README * lib/colvars/README * :doc:`fix colvars ` +* :doc:`group2ndx ` +* :doc:`ndx2group ` * examples/PACKAGES/colvars ---------- @@ -559,9 +562,10 @@ CORESHELL package Compute and pair styles that implement the adiabatic core/shell model for polarizability. The pair styles augment Born, Buckingham, and -Lennard-Jones styles with core/shell capabilities. The :doc:`compute temp/cs ` command calculates the temperature of a -system with core/shell particles. See the :doc:`Howto coreshell ` page for an overview of how to use -this package. +Lennard-Jones styles with core/shell capabilities. The :doc:`compute +temp/cs ` command calculates the temperature of a +system with core/shell particles. See the :doc:`Howto coreshell +` page for an overview of how to use this package. **Author:** Hendrik Heenen (Technical U of Munich). @@ -865,7 +869,7 @@ ELECTRODE package The ELECTRODE package allows the user to enforce a constant potential method for groups of atoms that interact with the remaining atoms as electrolyte. -**Authors:** The ELECTRODE library is written and maintained by Ludwig +**Authors:** The ELECTRODE package is written and maintained by Ludwig Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and Robert Meissner (TUHH, Hamburg, Germany). @@ -878,7 +882,7 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* :doc:`fix electrode/conp ` +* :doc:`fix electrode/conp ` ---------- @@ -973,10 +977,11 @@ FEP package **Contents:** -FEP stands for free energy perturbation. This package provides -methods for performing FEP simulations by using a :doc:`fix adapt/fep ` command with soft-core pair potentials, -which have a "soft" in their style name. There are auxiliary tools -for using this package in tools/fep; see its README file. +FEP stands for free energy perturbation. This package provides methods +for performing FEP simulations by using a :doc:`fix adapt/fep +` command with soft-core pair potentials, which have a +"soft" in their style name. There are auxiliary tools for using this +package in tools/fep; see its README file. **Author:** Agilio Padua (ENS de Lyon) @@ -1017,7 +1022,8 @@ Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. **Supporting info:** @@ -1370,7 +1376,8 @@ Cawkwell, Anders Niklasson, and Christian Negre. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on +the :doc:`Build extras ` page. **Supporting info:** @@ -1383,6 +1390,46 @@ This package has :ref:`specific installation instructions ` on the :doc:` ---------- +.. _PKG-LEPTON: + +LEPTON package +-------------- + +**Contents:** + +Styles for pair, bond, and angle forces that evaluate the potential +function from a string using the `Lepton mathematical expression parser +`_. Lepton is a C++ library that is +bundled with `OpenMM `_ and can be used for +parsing, evaluating, differentiating, and analyzing mathematical +expressions. This is a more lightweight and efficient alternative for +evaluating custom potential function to an embedded Python interpreter +as used in the :ref:`PYTHON package `. On the other hand, +since the potentials are evaluated form analytical expressions, they are +more precise than what can be done with :ref:`tabulated potentials +`. + +**Authors:** Axel Kohlmeyer (Temple U). Lepton itself is developed +by Peter Eastman at Stanford University. + +.. versionadded:: TBD + +**Install:** + +This package has :ref:`specific installation instructions ` on +the :doc:`Build extras ` page. + +**Supporting info:** + +* src/LEPTON: filenames -> commands +* lib/lepton/README.md +* :doc:`pair_style lepton ` +* :doc:`bond_style lepton ` +* :doc:`angle_style lepton ` +* :doc:`dihedral_style lepton ` + +---------- + .. _PKG-MACHDYN: MACHDYN package @@ -1485,8 +1532,9 @@ MC package Several fixes and a pair style that have Monte Carlo (MC) or MC-like attributes. These include fixes for creating, breaking, and swapping -bonds, for performing atomic swaps, and performing grand-canonical MC -(GCMC) or similar processes in conjunction with dynamics. +bonds, for performing atomic swaps, and performing grand canonical +MC (GCMC), semi-grand canonical MC (SGCMC), or similar processes in +conjunction with molecular dynamics (MD). **Supporting info:** @@ -1498,6 +1546,7 @@ bonds, for performing atomic swaps, and performing grand-canonical MC * :doc:`fix bond/swap ` * :doc:`fix charge/regulation ` * :doc:`fix gcmc ` +* :doc:`fix sgcmc ` * :doc:`fix tfmc ` * :doc:`fix widom ` * :doc:`pair_style dsmc ` @@ -1796,6 +1845,39 @@ This package has :ref:`specific installation instructions ` on the ---------- +.. _PKG-ML-POD: + +ML-POD package +------------------- + +**Contents:** + +A pair style and fitpod style for Proper Orthogonal Descriptors +(POD). POD is a methodology for deriving descriptors based on the proper +orthogonal decomposition. The ML-POD package provides an efficient +implementation for running simulations with POD potentials, along with +fitting the potentials natively in LAMMPS. + +**Authors:** + +Ngoc Cuong Nguyen (MIT), Andrew Rohskopf (Sandia) + +.. versionadded:: 22Dec2022 + +**Install:** + +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. + +**Supporting info:** + +* src/ML-POD: filenames -> commands +* :doc:`pair_style pod ` +* :doc:`command_style fitpod ` +* examples/PACKAGES/pod + +---------- + .. _PKG-ML-QUIP: ML-QUIP package @@ -2508,17 +2590,18 @@ REACTION package **Contents:** -This package allows for complex bond topology changes (reactions) -during a running MD simulation, when using classical force fields. -Topology changes are defined in pre- and post-reaction molecule -templates and can include creation and deletion of bonds, angles, -dihedrals, impropers, atom types, bond types, angle types, dihedral -types, improper types, and/or atomic charges. Other options currently -available include reaction constraints (e.g. angle and Arrhenius -constraints), deletion of reaction byproducts or other small -molecules, and chiral-sensitive reactions. +This package implements the REACTER protocol, which allows for complex +bond topology changes (reactions) during a running MD simulation when +using classical force fields. Topology changes are defined in pre- and +post-reaction molecule templates and can include creation and deletion +of bonds, angles, dihedrals, impropers, atom types, bond types, angle +types, dihedral types, improper types, and/or atomic charges. Other +options currently available include reaction constraints (e.g., angle +and Arrhenius constraints), deletion of reaction byproducts or other +small molecules, creation of new atoms or molecules bonded to existing +atoms, and using LAMMPS variables for input parameters. -**Author:** Jacob R. Gissinger (CU Boulder) while at NASA Langley Research Center. +**Author:** Jacob R. Gissinger (NASA Langley Research Center). **Supporting info:** @@ -2528,7 +2611,8 @@ molecules, and chiral-sensitive reactions. * examples/PACKAGES/reaction * `2017 LAMMPS Workshop `_ * `2019 LAMMPS Workshop `_ -* reacter.org +* `2021 LAMMPS Workshop `_ +* `REACTER website (reacter.org) `_ ---------- diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index cfe0460d05..9e5727bb0e 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -8,10 +8,10 @@ Packages are supported by either the LAMMPS developers or the contributing authors and written in a syntax and style consistent with the rest of LAMMPS. -The "Example" column is a sub-directory in the examples directory of the -distribution which has an input script that uses the package. +The "Examples" column is a sub-directory in the examples directory of the +distribution which has one or more input scripts that use the package. E.g. "peptide" refers to the examples/peptide directory; PACKAGES/atc refers -to the examples/PACKAGES/atc directory. The "Library" column indicates +to the examples/PACKAGES/atc directory. The "Lib" column indicates whether an extra library is needed to build and use the package: * no = no library @@ -26,8 +26,8 @@ whether an extra library is needed to build and use the package: * - Package - Description - Doc page - - Example - - Library + - Examples + - Lib * - :ref:`ADIOS ` - dump output via ADIOS - :doc:`dump adios ` @@ -94,7 +94,7 @@ whether an extra library is needed to build and use the package: - colloid - no * - :ref:`COLVARS ` - - collective variables library + - `Colvars collective variables library `_ - :doc:`fix colvars ` - PACKAGES/colvars - int @@ -125,7 +125,7 @@ whether an extra library is needed to build and use the package: - no * - :ref:`DPD-BASIC ` - basic DPD models - - :doc:`pair_styles dpd dpd/tstat ` :doc:`dpd/ext dpd/ext/tstat ` + - :doc:`pair_styles dpd ` :doc:`dpd/ext ` - PACKAGES/dpd-basic - no * - :ref:`DPD-MESO ` @@ -155,7 +155,7 @@ whether an extra library is needed to build and use the package: - no * - :ref:`ELECTRODE ` - electrode charges to match potential - - :doc:`fix electrode/conp ` + - :doc:`fix electrode/conp ` - PACKAGES/electrode - no * - :ref:`EXTRA-COMPUTE ` @@ -238,6 +238,11 @@ whether an extra library is needed to build and use the package: - :doc:`fix latte ` - latte - ext + * - :ref:`LEPTON ` + - evaluate strings as potential function + - :doc:`pair_style lepton ` + - PACKAGES/lepton + - int * - :ref:`MACHDYN ` - smoothed Mach dynamics - `SMD User Guide `_ @@ -298,6 +303,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair pace ` - PACKAGES/pace - ext + * - :ref:`ML-POD ` + - Proper orthogonal decomposition potentials + - :doc:`pair pod ` + - pod + - ext * - :ref:`ML-QUIP ` - QUIP/libatoms interface - :doc:`pair_style quip ` @@ -374,7 +384,7 @@ whether an extra library is needed to build and use the package: - plugins - no * - :ref:`PLUMED ` - - :ref:`PLUMED ` free energy library + - `PLUMED free energy library `_ - :doc:`fix plumed ` - PACKAGES/plumed - ext @@ -440,7 +450,7 @@ whether an extra library is needed to build and use the package: - no * - :ref:`SMTBQ ` - second moment tight binding potentials - - :doc:`pair_style smtbq ` :doc:`pair_style smatb ` + - pair styles :doc:`smtbq `, :doc:`smatb ` - PACKAGES/smtbq - no * - :ref:`SPH ` diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst index be0d4ff800..2cb5c695e8 100644 --- a/doc/src/Python_atoms.rst +++ b/doc/src/Python_atoms.rst @@ -58,7 +58,7 @@ against invalid accesses. Each element of this list is a :py:class:`Atom ` or :py:class:`Atom2D ` object. The attributes of these objects provide access to their data (id, type, position, velocity, force, etc.): - .. code-block:: Python + .. code-block:: python # access first atom L.atoms[0].id @@ -71,7 +71,7 @@ against invalid accesses. Some attributes can be changed: - .. code-block:: Python + .. code-block:: python # set position in 2D simulation L.atoms[0].position = (1.0, 0.0) diff --git a/doc/src/Python_config.rst b/doc/src/Python_config.rst index 38f0ef0baf..ccbc74a46c 100644 --- a/doc/src/Python_config.rst +++ b/doc/src/Python_config.rst @@ -4,7 +4,7 @@ Configuration information The following methods can be used to query the LAMMPS library about compile time settings and included packages and styles. -.. code-block:: Python +.. code-block:: python :caption: Example for using configuration settings functions from lammps import lammps diff --git a/doc/src/Python_create.rst b/doc/src/Python_create.rst index ec4241f36a..939aad2f32 100644 --- a/doc/src/Python_create.rst +++ b/doc/src/Python_create.rst @@ -74,7 +74,7 @@ Here are simple examples using all three Python interfaces: :py:class:`PyLammps ` objects can also be created on top of an existing :py:class:`lammps ` object: - .. code-block:: Python + .. code-block:: python from lammps import lammps, PyLammps ... @@ -113,7 +113,7 @@ Here are simple examples using all three Python interfaces: You can also initialize IPyLammps on top of an existing :py:class:`lammps` or :py:class:`PyLammps` object: - .. code-block:: Python + .. code-block:: python from lammps import lammps, IPyLammps ... @@ -142,7 +142,7 @@ the MPI and/or Kokkos environment if enabled and active. Note that you can create multiple LAMMPS objects in your Python script, and coordinate and run multiple simulations, e.g. -.. code-block:: Python +.. code-block:: python from lammps import lammps lmp1 = lammps() diff --git a/doc/src/Python_error.rst b/doc/src/Python_error.rst index 744a8dd3de..5dbd940723 100644 --- a/doc/src/Python_error.rst +++ b/doc/src/Python_error.rst @@ -7,7 +7,7 @@ current Python process with an error message. C++ exceptions allow capturing them on the C++ side and rethrowing them on the Python side. This way LAMMPS errors can be handled through the Python exception handling mechanism. -.. code-block:: Python +.. code-block:: python from lammps import lammps, MPIAbortException diff --git a/doc/src/Python_execute.rst b/doc/src/Python_execute.rst index 59faa34438..01cf0e920f 100644 --- a/doc/src/Python_execute.rst +++ b/doc/src/Python_execute.rst @@ -60,7 +60,7 @@ it is possible to "compute" what the next LAMMPS command should be. can be executed using with the lammps API with the following Python code if ``lmp`` is an instance of :py:class:`lammps `: - .. code-block:: Python + .. code-block:: python from lammps import lammps @@ -73,7 +73,7 @@ it is possible to "compute" what the next LAMMPS command should be. The arguments of the command can be passed as one string, or individually. - .. code-block:: Python + .. code-block:: python from lammps import PyLammps @@ -93,14 +93,14 @@ it is possible to "compute" what the next LAMMPS command should be. parameterization. In the lammps API parameterization needed to be done manually by creating formatted command strings. - .. code-block:: Python + .. code-block:: python lmp.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) In contrast, methods of PyLammps accept parameters directly and will convert them automatically to a final command string. - .. code-block:: Python + .. code-block:: python L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) diff --git a/doc/src/Python_install.rst b/doc/src/Python_install.rst index e5431a4a81..f6b0cba6e0 100644 --- a/doc/src/Python_install.rst +++ b/doc/src/Python_install.rst @@ -54,7 +54,7 @@ folder that the dynamic loader searches or inside of the installed ``-DBUILD_SHARED_LIBS=on``, ``-DLAMMPS_EXCEPTIONS=on`` and ``-DPKG_PYTHON=on`` (The first option is required, the other two are optional by recommended). The exact file name of the shared - library depends on the platform (Unix/Linux, MacOS, Windows) and + library depends on the platform (Unix/Linux, macOS, Windows) and the build configuration being used. The installation base folder is already set by default to the ``$HOME/.local`` directory, but it can be changed to a custom location defined by the @@ -121,7 +121,7 @@ folder that the dynamic loader searches or inside of the installed the folder containing the LAMMPS shared library is either included in a path searched by the shared linker (e.g. like ``/usr/lib64/``) or part of the ``LD_LIBRARY_PATH`` environment - variable (or ``DYLD_LIBRARY_PATH`` on MacOS). Otherwise you will + variable (or ``DYLD_LIBRARY_PATH`` on macOS). Otherwise you will get an error when trying to create a LAMMPS object through the Python module. @@ -130,7 +130,7 @@ folder that the dynamic loader searches or inside of the installed # Unix/Linux export LD_LIBRARY_PATH=$HOME/.local/lib:$LD_LIBRARY_PATH - # MacOS + # macOS export DYLD_LIBRARY_PATH=$HOME/.local/lib:$DYLD_LIBRARY_PATH If you plan to use the LAMMPS executable (e.g., ``lmp``), you may @@ -214,7 +214,7 @@ folder that the dynamic loader searches or inside of the installed .. code-block:: bash - $ python install.py -p -l [-n] + python install.py -p -l [-n] * The ``-p`` flag points to the ``lammps`` Python package folder to be installed, * the ``-l`` flag points to the LAMMPS shared library file to be installed, @@ -294,7 +294,7 @@ folder that the dynamic loader searches or inside of the installed script in a similar fashion you need to update your ``$HOME/.bashrc`` file to include the shared library and executable locations in ``LD_LIBRARY_PATH`` (or - ``DYLD_LIBRARY_PATH`` on MacOS) and ``PATH``, respectively. + ``DYLD_LIBRARY_PATH`` on macOS) and ``PATH``, respectively. For example with: @@ -303,7 +303,7 @@ folder that the dynamic loader searches or inside of the installed # Unix/Linux echo 'export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$LD_LIBRARY_PATH' >> $HOME/myenv/bin/activate - # MacOS + # macOS echo 'export DYLD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$DYLD_LIBRARY_PATH' >> $HOME/myenv/bin/activate .. tab:: In place usage @@ -313,7 +313,7 @@ folder that the dynamic loader searches or inside of the installed package inside the source/compilation folders. Instead of copying the files where they can be found, you need to set the environment variables ``PYTHONPATH`` (for the Python package) and - ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH`` on MacOS + ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH`` on macOS For Bourne shells (bash, ksh and similar) the commands are: @@ -329,7 +329,7 @@ folder that the dynamic loader searches or inside of the installed setenv PYTHONPATH ${PYTHONPATH}:${HOME}/lammps/python setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:${HOME}/lammps/src - On MacOS you may also need to set ``DYLD_LIBRARY_PATH`` accordingly. + On macOS you may also need to set ``DYLD_LIBRARY_PATH`` accordingly. You can make those changes permanent by editing your ``$HOME/.bashrc`` or ``$HOME/.login`` files, respectively. @@ -343,7 +343,7 @@ Python interpreter, load the ``lammps`` Python module and create a LAMMPS instance. This should not generate an error message and produce output similar to the following: - .. code-block:: bash + .. code-block:: console $ python Python 3.8.5 (default, Sep 5 2020, 10:50:12) @@ -403,7 +403,7 @@ follows: - Via ``pip`` into a virtual environment (see above): - .. code-block:: bash + .. code-block:: console $ source $HOME/myenv/activate (myenv)$ pip install mpi4py @@ -449,7 +449,7 @@ on a simple test script .. code-block:: bash - $ mpirun -np 4 python3 test.py + mpirun -np 4 python3 test.py where ``test.py`` contains the lines @@ -459,11 +459,11 @@ where ``test.py`` contains the lines comm = MPI.COMM_WORLD print("Proc %d out of %d procs" % (comm.Get_rank(),comm.Get_size())) -and see one line of output for each processor you run on. +and see one line of output for each processor you run on. Please note +that the order of the lines is not deterministic -.. code-block:: bash +.. code-block:: console - # NOTE: the line order is not deterministic $ mpirun -np 4 python3 test.py Proc 0 out of 4 procs Proc 1 out of 4 procs diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst index 500a107977..ded696ad8b 100644 --- a/doc/src/Python_launch.rst +++ b/doc/src/Python_launch.rst @@ -6,15 +6,15 @@ interactively from the ``bench`` directory: .. code-block:: python - >>> from lammps import lammps - >>> lmp = lammps() - >>> lmp.file("in.lj") + from lammps import lammps + lmp = lammps() + lmp.file("in.lj") Or put the same lines in the file ``test.py`` and run it as .. code-block:: bash - $ python3 test.py + python3 test.py Either way, you should see the results of running the ``in.lj`` benchmark on a single processor appear on the screen, the same as if you had @@ -46,17 +46,17 @@ You can run the script in parallel as: .. code-block:: bash - $ mpirun -np 4 python3 test.py + mpirun -np 4 python3 test.py and you should see the same output as if you had typed .. code-block:: bash - $ mpirun -np 4 lmp_mpi -in in.lj + mpirun -np 4 lmp_mpi -in in.lj Note that without the mpi4py specific lines from ``test.py`` -.. code-block:: Python +.. code-block:: python from lammps import lammps lmp = lammps() @@ -82,9 +82,9 @@ one of several ways: .. code-block:: bash - $ python script.py - $ python -i script.py - $ ./script.py + python script.py + python -i script.py + ./script.py The last command requires that the first line of the script be something like this: @@ -92,17 +92,23 @@ something like this: .. code-block:: bash #!/usr/bin/python - #!/usr/bin/python -i -where the path points to where you have Python installed, and that you -have made the script file executable: +or .. code-block:: bash - $ chmod +x script.py + #!/usr/bin/env python + +where the path in the first case needs to point to where you have Python +installed (the second option is workaround for when this may change), +and that you have made the script file executable: + +.. code-block:: bash + + chmod +x script.py Without the ``-i`` flag, Python will exit when the script finishes. With the ``-i`` flag, you will be left in the Python interpreter when -the script finishes, so you can type subsequent commands. As -mentioned above, you can only run Python interactively when running -Python on a single processor, not in parallel. +the script finishes, so you can type subsequent commands. As mentioned +above, you can only run Python interactively when running Python on a +single processor, not in parallel. diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst index 4a1496632e..6e3a329a27 100644 --- a/doc/src/Python_objects.rst +++ b/doc/src/Python_objects.rst @@ -76,7 +76,7 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. To define a variable you can use the :doc:`variable ` command: - .. code-block:: Python + .. code-block:: python L.variable("a index 2") @@ -85,14 +85,14 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. you can access an individual variable by retrieving a variable object from the ``L.variables`` dictionary by name - .. code-block:: Python + .. code-block:: python a = L.variables['a'] The variable value can then be easily read and written by accessing the value property of this object. - .. code-block:: Python + .. code-block:: python print(a.value) a.value = 4 diff --git a/doc/src/Python_overview.rst b/doc/src/Python_overview.rst index 2dfc193f8d..a13da0d512 100644 --- a/doc/src/Python_overview.rst +++ b/doc/src/Python_overview.rst @@ -32,7 +32,7 @@ standard Python distribution since version 2.5. You can check which version of Python you have by simply typing "python" at a shell prompt. Below is an example output for Python version 3.8.5. -.. code-block:: +.. code-block:: console $ python Python 3.8.5 (default, Aug 12 2020, 00:00:00) @@ -43,12 +43,16 @@ Below is an example output for Python version 3.8.5. .. warning:: - The options described in this section of the manual for using Python with - LAMMPS currently support either Python 2 or 3. Specifically version 2.7 or - later and 3.6 or later. Since the Python community no longer maintains Python - 2 (see `this notice `_), we - recommend use of Python 3 with LAMMPS. While Python 2 code should continue to - work, that is not something we can guarantee long-term. + The options described in this section of the manual for using Python + with LAMMPS currently support either Python 2 or 3. Specifically + version 2.7 or later and 3.6 or later. Since the Python community no + longer maintains Python 2 (see `this notice + `_), we recommend use of + Python 3 with LAMMPS. While Python 2 code should continue to work, + that is not something we can guarantee long-term. If you notice + Python code in the LAMMPS distribution that is not compatible with + Python 3, please contact the LAMMPS developers or submit `and issue + on GitHub `_ --------- diff --git a/doc/src/Python_properties.rst b/doc/src/Python_properties.rst index 02af03bbb8..227a729622 100644 --- a/doc/src/Python_properties.rst +++ b/doc/src/Python_properties.rst @@ -105,7 +105,7 @@ against invalid accesses. variables, compute or fix data (see :doc:`Howto_output`): - .. code-block:: Python + .. code-block:: python result = L.eval("ke") # kinetic energy result = L.eval("pe") # potential energy diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst index 113b98d354..002a36cc98 100644 --- a/doc/src/Python_scatter.rst +++ b/doc/src/Python_scatter.rst @@ -1,7 +1,7 @@ Scatter/gather operations ========================= -.. code-block:: Python +.. code-block:: python data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID # name = "x", "charge", "type", etc @@ -42,7 +42,7 @@ For the scatter methods, the array of coordinates passed to must be a ctypes vector of ints or doubles, allocated and initialized something like this: -.. code-block:: Python +.. code-block:: python from ctypes import c_double natoms = lmp.get_natoms() diff --git a/doc/src/Run_basics.rst b/doc/src/Run_basics.rst index d2810f5986..02adfe038c 100644 --- a/doc/src/Run_basics.rst +++ b/doc/src/Run_basics.rst @@ -12,15 +12,15 @@ build LAMMPS: .. code-block:: bash - $ lmp_serial -in in.file - $ lmp_serial < in.file - $ lmp -in in.file - $ lmp < in.file - $ /path/to/lammps/src/lmp_serial -i in.file - $ mpirun -np 4 lmp_mpi -in in.file - $ mpiexec -np 4 lmp -in in.file - $ mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file - $ mpiexec -n 6 /usr/local/bin/lmp -in in.file + lmp_serial -in in.file + lmp_serial < in.file + lmp -in in.file + lmp < in.file + /path/to/lammps/src/lmp_serial -i in.file + mpirun -np 4 lmp_mpi -in in.file + mpiexec -np 4 lmp -in in.file + mpirun -np 8 /path/to/lammps/src/lmp_mpi -in in.file + mpiexec -n 6 /usr/local/bin/lmp -in in.file You normally run the LAMMPS command in the directory where your input script is located. That is also where output files are produced by @@ -78,8 +78,8 @@ variable OMP_NUM_THREADS, before you launch LAMMPS: .. code-block:: bash - $ export OMP_NUM_THREADS=2 # bash - $ setenv OMP_NUM_THREADS 2 # csh or tcsh + export OMP_NUM_THREADS=2 # bash + setenv OMP_NUM_THREADS 2 # csh or tcsh This can also be done via the :doc:`package ` command or via the :doc:`-pk command-line switch ` which invokes the diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 73fc37183e..75bb2cf288 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -31,8 +31,8 @@ For example, the lmp_mpi executable might be launched as follows: .. code-block:: bash - $ mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy - $ mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy + mpirun -np 16 lmp_mpi -v f tmp.out -l my.log -sc none -i in.alloy + mpirun -np 16 lmp_mpi -var f tmp.out -log my.log -screen none -in in.alloy ---------- @@ -444,7 +444,7 @@ the LAMMPS simulation domain. .. _restart2data: -**-restart2data restartfile [remap] datafile keyword value ...** +**-restart2data restartfile datafile keyword value ...** Convert the restart file into a data file and immediately exit. This is the same operation as if the following 2-line input script were @@ -452,7 +452,7 @@ run: .. code-block:: LAMMPS - read_restart restartfile [remap] + read_restart restartfile write_data datafile keyword value ... The specified restartfile and/or datafile name may contain the wild-card @@ -464,28 +464,21 @@ Note that a filename such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Following restartfile argument, the optional word "remap" may be used. -This has the same effect like adding it to a -:doc:`read_restart ` command, and operates as explained on -its doc page. This is useful if reading the restart file triggers an -error that atoms have been lost. In that case, use of the remap flag -should allow the data file to still be produced. - -The syntax following restartfile (or remap), namely +The syntax following restartfile, namely .. parsed-literal:: datafile keyword value ... is identical to the arguments of the :doc:`write_data ` -command. See its page for details. This includes its +command. See its documentation page for details. This includes its optional keyword/value settings. ---------- .. _restart2dump: -**-restart2dump restartfile [remap] group-ID dumpstyle dumpfile arg1 arg2 ...** +**-restart2dump restartfile group-ID dumpstyle dumpfile arg1 arg2 ...** Convert the restart file into a dump file and immediately exit. This is the same operation as if the following 2-line input script were @@ -493,7 +486,7 @@ run: .. code-block:: LAMMPS - read_restart restartfile [remap] + read_restart restartfile write_dump group-ID dumpstyle dumpfile arg1 arg2 ... Note that the specified restartfile and dumpfile names may contain @@ -505,24 +498,17 @@ such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Note that following the restartfile argument, the optional word "remap" -can be used. This has the effect as adding it to the -:doc:`read_restart ` command, as explained on its doc page. -This is useful if reading the restart file triggers an error that atoms -have been lost. In that case, use of the remap flag should allow the -dump file to still be produced. - -The syntax following restartfile (or remap), namely +The syntax following restartfile, namely .. code-block:: LAMMPS group-ID dumpstyle dumpfile arg1 arg2 ... is identical to the arguments of the :doc:`write_dump ` -command. See its page for details. This includes what per-atom -fields are written to the dump file and optional dump_modify settings, -including ones that affect how parallel dump files are written, e.g. -the *nfile* and *fileper* keywords. See the +command. See its documentation page for details. This includes what +per-atom fields are written to the dump file and optional dump_modify +settings, including ones that affect how parallel dump files are written, +e.g. the *nfile* and *fileper* keywords. See the :doc:`dump_modify ` page for details. ---------- diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 73345b7e88..4c0d6ae768 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -212,14 +212,15 @@ threads/task as Nt. The product of these two values should be N, i.e. .. note:: The default for the :doc:`package kokkos ` command when - running on KNL is to use "half" neighbor lists and set the Newton flag - to "on" for both pairwise and bonded interactions. This will typically - be best for many-body potentials. For simpler pairwise potentials, it - may be faster to use a "full" neighbor list with Newton flag to "off". - Use the "-pk kokkos" :doc:`command-line switch ` to change - the default :doc:`package kokkos ` options. See its page for - details and default settings. Experimenting with its options can provide - a speed-up for specific calculations. For example: + running on KNL is to use "half" neighbor lists and set the Newton + flag to "on" for both pairwise and bonded interactions. This will + typically be best for many-body potentials. For simpler pairwise + potentials, it may be faster to use a "full" neighbor list with + Newton flag to "off". Use the "-pk kokkos" :doc:`command-line switch + ` to change the default :doc:`package kokkos ` + options. See its documentation page for details and default + settings. Experimenting with its options can provide a speed-up for + specific calculations. For example: .. code-block:: bash @@ -271,17 +272,18 @@ one or more nodes, each with two GPUs: .. note:: The default for the :doc:`package kokkos ` command when - running on GPUs is to use "full" neighbor lists and set the Newton flag - to "off" for both pairwise and bonded interactions, along with threaded - communication. When running on Maxwell or Kepler GPUs, this will - typically be best. For Pascal GPUs and beyond, using "half" neighbor lists and - setting the Newton flag to "on" may be faster. For many pair styles, - setting the neighbor binsize equal to twice the CPU default value will - give speedup, which is the default when running on GPUs. Use the "-pk - kokkos" :doc:`command-line switch ` to change the default - :doc:`package kokkos ` options. See its page for details and - default settings. Experimenting with its options can provide a speed-up - for specific calculations. For example: + running on GPUs is to use "full" neighbor lists and set the Newton + flag to "off" for both pairwise and bonded interactions, along with + threaded communication. When running on Maxwell or Kepler GPUs, this + will typically be best. For Pascal GPUs and beyond, using "half" + neighbor lists and setting the Newton flag to "on" may be faster. For + many pair styles, setting the neighbor binsize equal to twice the CPU + default value will give speedup, which is the default when running on + GPUs. Use the "-pk kokkos" :doc:`command-line switch ` + to change the default :doc:`package kokkos ` options. See + its documentation page for details and default + settings. Experimenting with its options can provide a speed-up for + specific calculations. For example: .. code-block:: bash diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index b70c7677e0..05069ce9c5 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -57,7 +57,7 @@ Pre-processing tools * :ref:`msi2lmp ` * :ref:`polybond ` * :ref:`stl_bin2txt ` - + * :ref:`tabulate ` Post-processing tools ===================== @@ -683,7 +683,7 @@ or (as administrator) to ``/etc/magic`` (for a system-wide installation). Afterwards the ``file`` command should be able to detect most LAMMPS restarts, dump, data and log files. Examples: -.. code-block:: bash +.. code-block:: console $ file *.* dihedral-quadratic.restart: LAMMPS binary restart file (rev 2), Version 10 Mar 2021, Little Endian @@ -1100,18 +1100,18 @@ for Tcl with: .. code-block:: bash - $ swig -tcl -module tcllammps lammps.i - $ gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \ + swig -tcl -module tcllammps lammps.i + gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \ lammps_wrap.c -L ../src/ -llammps - $ tclsh + tclsh Or one can build an extended Tcl shell command with the wrapped functions included with: .. code-block:: bash - $ swig -tcl -module tcllmps lammps_shell.i - $ gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \ + swig -tcl -module tcllmps lammps_shell.i + gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \ -DHAVE_CONFIG_H $(pkgconf --cflags tcl) \ $(pkgconf --libs tcl) -L ../src -llammps @@ -1142,20 +1142,34 @@ For illustration purposes below is a part of the Tcl example script. .. code-block:: tcl - % load ./tcllammps.so - % set lmp [lammps_open_no_mpi 0 NULL NULL] - % lammps_command $lmp "units real" - % lammps_command $lmp "lattice fcc 2.5" - % lammps_command $lmp "region box block -5 5 -5 5 -5 5" - % lammps_command $lmp "create_box 1 box" - % lammps_command $lmp "create_atoms 1 box" - % - % set dt [doublep_value [voidp_to_doublep [lammps_extract_global $lmp dt]]] - % puts "LAMMPS version $ver" - % puts [format "Number of created atoms: %g" [lammps_get_natoms $lmp]] - % puts "Current size of timestep: $dt" - % puts "LAMMPS version: [lammps_version $lmp]" - % lammps_close $lmp + load ./tcllammps.so + set lmp [lammps_open_no_mpi 0 NULL NULL] + lammps_command $lmp "units real" + lammps_command $lmp "lattice fcc 2.5" + lammps_command $lmp "region box block -5 5 -5 5 -5 5" + lammps_command $lmp "create_box 1 box" + lammps_command $lmp "create_atoms 1 box" + + set dt [doublep_value [voidp_to_doublep [lammps_extract_global $lmp dt]]] + puts "LAMMPS version $ver" + puts [format "Number of created atoms: %g" [lammps_get_natoms $lmp]] + puts "Current size of timestep: $dt" + puts "LAMMPS version: [lammps_version $lmp]" + lammps_close $lmp + +---------- + +.. _tabulate: + +tabulate tool +-------------- + +.. versionadded:: 22Dec2022 + +The ``tabulate`` folder contains Python scripts scripts to generate tabulated +potential files for LAMMPS. The bulk of the code is in the ``tabulate`` module +in the ``tabulate.py`` file. Some example files demonstrating its use are +included. See the README file for more information. ---------- @@ -1164,8 +1178,8 @@ For illustration purposes below is a part of the Tcl example script. vim tool ------------------ -The files in the tools/vim directory are add-ons to the VIM editor -that allow easier editing of LAMMPS input scripts. See the README.txt +The files in the ``tools/vim`` directory are add-ons to the VIM editor +that allow easier editing of LAMMPS input scripts. See the ``README.txt`` file for details. These files were provided by Gerolf Ziegenhain (gerolf at diff --git a/doc/src/angle_lepton.rst b/doc/src/angle_lepton.rst new file mode 100644 index 0000000000..ea948c6a5f --- /dev/null +++ b/doc/src/angle_lepton.rst @@ -0,0 +1,94 @@ +.. index:: angle_style lepton +.. index:: angle_style lepton/omp + +angle_style lepton command +========================== + +Accelerator Variants: *lepton/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + angle_style lepton + +Examples +"""""""" + +.. code-block:: LAMMPS + + angle_style lepton + + angle_coeff 1 120.0 "k*theta^2; k=250.0" + angle_coeff 2 90.0 "k2*theta^2 + k3*theta^3 + k4*theta^4; k2=300.0; k3=-100.0; k4=50.0" + angle_coeff 3 109.47 "k*theta^2; k=350.0" + +Description +""""""""""" + +.. versionadded:: TBD + +Angle style *lepton* computes angular interactions between three atoms +with a custom potential function. The potential function must be +provided as an expression string using "theta" as the angle variable +relative to the reference angle :math:`\theta_0` which is provided as an +angle coefficient. For example `"200.0*theta^2"` represents a +:doc:`harmonic angle ` potential with a force constant +*K* of 200.0 energy units: + +.. math:: + + U_{angle,i} = K (\theta_i - \theta_0)^2 = K \theta^2 \qquad \theta = \theta_i - \theta_0 + +The `Lepton library `_, that the +*lepton* angle style interfaces with, evaluates this expression string +at run time to compute the pairwise energy. It also creates an +analytical representation of the first derivative of this expression +with respect to "theta" and then uses that to compute the force between +the angle atoms as defined by the topology data. + +The following coefficients must be defined for each angle type via the +:doc:`angle_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data ` +or :doc:`read_restart ` commands: + +* Lepton expression (energy units) +* :math:`\theta_0` (degrees) + +The Lepton expression must be either enclosed in quotes or must not +contain any whitespace so that LAMMPS recognizes it as a single keyword. +More on valid Lepton expressions below. The :math:`\theta_0` +coefficient is the "equilibrium angle". It is entered in degrees, but +internally converted to radians. Thus the expression must assume +"theta" is in radians. The potential energy function in the Lepton +expression is shifted in such a way, that the potential energy is 0 for +a angle :math:`\theta_i == \theta_0`. + +---------- + +.. include:: lepton_expression.rst + +---------- + +.. include:: accel_styles.rst + +---------- + +Restrictions +"""""""""""" + +This angle style is part of the LEPTON package and only enabled if LAMMPS +was built with this package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`angle_coeff `, :doc:`angle_style table `, +:doc:`bond_style lepton `,:doc:`dihedral_style lepton ` + +Default +""""""" + +none diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst index 024481ce68..1f1ae72647 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -10,7 +10,7 @@ Syntax angle_style style -* style = *none* or *zero* or *hybrid* or *amoeba* or *charmm* or *class2* or *class2/p6* or *cosine* or *cosine/buck6d* or *cosine/delta* or *cosine/periodic* or *cosine/shift* or *cosine/shift/exp* or *cosine/squared* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *mm3* or *quartic* or *spica* or *table* +* style = *none* or *zero* or *hybrid* or *amoeba* or *charmm* or *class2* or *class2/p6* or *cosine* or *cosine/buck6d* or *cosine/delta* or *cosine/periodic* or *cosine/shift* or *cosine/shift/exp* or *cosine/squared* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *lepton* or *mm3* or *quartic* or *spica* or *table* Examples """""""" @@ -90,6 +90,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`fourier/simple ` - angle with a single cosine term * :doc:`gaussian ` - multi-centered Gaussian-based angle potential * :doc:`harmonic ` - harmonic angle +* :doc:`lepton ` - angle potential from evaluating a string * :doc:`mesocnt ` - piecewise harmonic and linear angle for bending-buckling of nanotubes * :doc:`mm3 ` - anharmonic angle * :doc:`quartic ` - angle with cubic and quartic terms diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst index b8aeae780b..fba41db045 100644 --- a/doc/src/angle_table.rst +++ b/doc/src/angle_table.rst @@ -59,6 +59,13 @@ format of this file is described below. ---------- +Suitable tables for use with this angle style can be created by LAMMPS +itself from existing angle styles using the :doc:`angle_write +` command. This can be useful to have a template file for +testing the angle style settings and to build a compatible custom file. +Another option to generate tables is the Python code in the +``tools/tabulate`` folder of the LAMMPS source code distribution. + The format of a tabulated file is as follows (without the parenthesized comments): @@ -150,7 +157,7 @@ for more info. Related commands """""""""""""""" -:doc:`angle_coeff ` +:doc:`angle_coeff `, :doc:`angle_write ` Default """"""" diff --git a/doc/src/angle_write.rst b/doc/src/angle_write.rst new file mode 100644 index 0000000000..1541a7120a --- /dev/null +++ b/doc/src/angle_write.rst @@ -0,0 +1,99 @@ +.. index:: angle_write + +angle_write command +=================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + angle_write atype N file keyword + +* atype = angle type +* N = # of values +* file = name of file to write values to +* keyword = section name in file for this set of tabulated values + +Examples +"""""""" + +.. code-block:: LAMMPS + + angle_write 1 500 table.txt Harmonic_1 + angle_write 3 1000 table.txt Harmonic_3 + +Description +""""""""""" + +.. versionadded:: TBD + +Write energy and force values to a file as a function of angle for the +currently defined angle potential. Force in this context means the +force with respect to the angle, not the force on individual atoms. +This is useful for plotting the potential function or otherwise +debugging its values. The resulting file can also be used as input for +use with :doc:`angle style table `. + +If the file already exists, the table of values is appended to the end +of the file to allow multiple tables of energy and force to be included +in one file. The individual sections may be identified by the *keyword*. + +The energy and force values are computed for angles ranging from 0 +degrees to 180 degrees for 3 interacting atoms forming an angle type +atype, using the appropriate :doc:`angle_coeff ` +coefficients. N evenly spaced angles are used. + +For example, for N = 6, values are computed at :math:`\theta = 0, 36, +72, 108, 144, 180`. + +The file is written in the format used as input for the +:doc:`angle_style table ` option with *keyword* as the +section name. Each line written to the file lists an index number +(1-N), an angle (in degrees), an energy (in energy units), and a force +(in force units per radians^2). In case a new file is created, the +first line will be a comment with a "DATE:" and "UNITS:" tag with the +current date and :doc:`units ` settings. For subsequent +invocations of the *angle_write* command for the same file, data will be +appended and the current units settings will be compared to the data +from the header, if present. The *angle_write* will refuse to add a +table to an existing file if the units are not the same. + +Restrictions +"""""""""""" + +All force field coefficients for angle and other kinds of interactions +must be set before this command can be invoked. + +The table of the angle energy and force data data is created by using a +separate, internally created, new LAMMPS instance with a dummy system of +3 atoms for which the angle potential energy is computed after +transferring the angle style and coefficients and arranging the 3 atoms +into the corresponding geometries. The angle force is then determined +from the potential energies through numerical differentiation. As a +consequence of this approach, not all angle styles are compatible. The +following conditions must be met: + +- The angle style must be able to write its coefficients to a data file. + This condition excludes for example :doc:`angle style hybrid ` and + :doc:`angle style table `. +- The potential function must not have any terms that depend on geometry + properties other than the angle. This condition excludes for example + :doc:`angle style class2 ` all angle types for + :doc:`angle style charmm ` that have non-zero + Urey-Bradley terms. Please note that the *write_angle* command has no + way of checking for this condition, so the resulting tables may be + bogus if the requirement is not met. It is thus recommended to make + careful tests for any created tables. + +Related commands +"""""""""""""""" + +:doc:`angle_style table `, :doc:`bond_write `, +:doc:`dihedral_write `, :doc:`angle_style `, +:doc:`angle_coeff ` + +Default +""""""" + +none diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index fb1db04b27..d9d0f160fb 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -69,7 +69,7 @@ which is proportional to the tangential shear displacement with a stiffness of :math:`k_s`. This tangential force also induces a torque. In addition, bending and twisting torques are also applied to particles which are proportional to angular bending and twisting -displacements with stiffnesses of :math`k_b` and :math:`k_t', +displacements with stiffnesses of :math:`k_b` and :math:`k_t`, respectively. Details on the calculations of shear displacements and angular displacements can be found in :ref:`(Wang) ` and :ref:`(Wang and Mora) `. diff --git a/doc/src/bond_lepton.rst b/doc/src/bond_lepton.rst new file mode 100644 index 0000000000..91f040e183 --- /dev/null +++ b/doc/src/bond_lepton.rst @@ -0,0 +1,92 @@ +.. index:: bond_style lepton +.. index:: bond_style lepton/omp + +bond_style lepton command +========================= + +Accelerator Variants: *lepton/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + bond_style lepton + +Examples +"""""""" + +.. code-block:: LAMMPS + + bond_style lepton + + bond_coeff 1 1.5 "k*r^2; k=250.0" + bond_coeff 2 1.1 "k2*r^2 + k3*r^3 + k4*r^4; k2=300.0; k3=-100.0; k4=50.0" + bond_coeff 3 1.3 "k*r^2; k=350.0" + +Description +""""""""""" + +.. versionadded:: TBD + +Bond style *lepton* computes bonded interactions between two atoms with +a custom function. The potential function must be provided as an +expression string using "r" as the distance variable relative to the +reference distance :math:`r_0` which is provided as a bond coefficient. +For example `"200.0*r^2"` represents a harmonic potential with a force +constant *K* of 200.0 energy units: + +.. math:: + + U_{bond,i} = K (r_i - r_0)^2 = K r^2 \qquad r = r_i - r_0 + +The `Lepton library `_, that the +*lepton* bond style interfaces with, evaluates this expression string at +run time to compute the pairwise energy. It also creates an analytical +representation of the first derivative of this expression with respect to +"r" and then uses that to compute the force between the atom pairs forming +bonds as defined by the topology data. + +The following coefficients must be defined for each bond type via the +:doc:`bond_coeff ` command as in the examples above, or in +the data file or restart files read by the :doc:`read_data ` +or :doc:`read_restart ` commands: + +* Lepton expression (energy units) +* :math:`r_0` (distance) + +The Lepton expression must be either enclosed in quotes or must not +contain any whitespace so that LAMMPS recognizes it as a single keyword. +More on valid Lepton expressions below. The :math:`r_0` is the +"equilibrium distance". The potential energy function in the Lepton +expression is shifted in such a way, that the potential energy is 0 for +a bond length :math:`r_i == r_0`. + +---------- + +.. include:: lepton_expression.rst + +---------- + +.. include:: accel_styles.rst + +---------- + +Restrictions +"""""""""""" + +This bond style is part of the LEPTON package and only enabled if LAMMPS +was built with this package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`bond_coeff `, :doc:`bond_style table `, +:doc:`bond_write `, :doc:`angle_style lepton `, +:doc:`dihedral_style lepton ` + +Default +""""""" + +none diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index 9197e6c4eb..23b89d00a2 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -10,7 +10,7 @@ Syntax bond_style style args -* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/shift* or *harmonic/shift/cut* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table* +* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/shift* or *harmonic/shift/cut* or *lepton* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table* * args = none for any style except *hybrid* @@ -95,6 +95,7 @@ accelerated styles exist. * :doc:`harmonic ` - harmonic bond * :doc:`harmonic/shift ` - shifted harmonic bond * :doc:`harmonic/shift/cut ` - shifted harmonic bond with a cutoff +* :doc:`lepton ` - bond potential from evaluating a string * :doc:`mesocnt ` - Harmonic bond wrapper with parameterization presets for nanotubes * :doc:`mm3 ` - MM3 anharmonic bond * :doc:`morse ` - Morse bond diff --git a/doc/src/bond_table.rst b/doc/src/bond_table.rst index 898503b951..51e677d74a 100644 --- a/doc/src/bond_table.rst +++ b/doc/src/bond_table.rst @@ -59,6 +59,13 @@ this file is described below. ---------- +Suitable tables for use with this bond style can be created by LAMMPS +itself from existing bond styles using the :doc:`bond_write +` command. This can be useful to have a template file for +testing the bond style settings and to build a compatible custom file. +Another option to generate tables is the Python code in the +``tools/tabulate`` folder of the LAMMPS source code distribution. + The format of a tabulated file is as follows (without the parenthesized comments): @@ -149,7 +156,8 @@ info. Related commands """""""""""""""" -:doc:`bond_coeff `, :doc:`delete_bonds ` +:doc:`bond_coeff `, :doc:`delete_bonds `, +:doc:`bond_write ` Default """"""" diff --git a/doc/src/bond_write.rst b/doc/src/bond_write.rst index 4170029239..43015e25e7 100644 --- a/doc/src/bond_write.rst +++ b/doc/src/bond_write.rst @@ -10,7 +10,7 @@ Syntax bond_write btype N inner outer file keyword itype jtype -* btype = bond types +* btype = bond type * N = # of values * inner,outer = inner and outer bond length (distance units) * file = name of file to write values to @@ -29,31 +29,34 @@ Description """"""""""" Write energy and force values to a file as a function of distance for -the currently defined bond potential. This is useful for plotting the -potential function or otherwise debugging its values. If the file -already exists, the table of values is appended to the end of the file -to allow multiple tables of energy and force to be included in one -file. +the currently defined :doc:`bond style ` for a selected bond +type. This is useful for plotting the potential function or otherwise +debugging its values. The resulting file can also be used as input for +use with :doc:`bond style table `. -The energy and force values are computed at distances from inner to -outer for 2 interacting atoms forming a bond of type btype, using the -appropriate :doc:`bond_coeff ` coefficients. N evenly spaced -distances are used. +If the file already exists, the table of values is appended to the end +of the file to allow multiple tables of energy and force to be included +in one file. The individual sections may be identified by the *keyword*. + +The energy and force values are computed at distances from *inner* to +*outer* for 2 interacting atoms forming a bond of type *btype*, using +the appropriate :doc:`bond_coeff ` coefficients. N evenly +spaced distances are used. For example, for N = 7, inner = 1.0, and outer = 4.0, values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0. -The file is written in the format used as input for the -:doc:`bond_style ` *table* option with *keyword* as the -section name. Each line written to the file lists an index number -(1-N), a distance (in distance units), an energy (in energy units), -and a force (in force units). In case a new file is created, the first -line will be a comment with a "DATE:" and "UNITS:" tag with the current -date and :doc:`units ` settings. For subsequent invocations of -the bond_write command for the same file, data will be appended and the -current units settings will be compared to the data from the header, if -present, and bond_write will refuse to add a table if the units are not -the same. +The file is written in the format used as input for the :doc:`bond_style +table ` option with *keyword* as the section name. Each +line written to the file lists an index number (1-N), a distance (in +distance units), an energy (in energy units), and a force (in force +units). In case a new file is created, the first line will be a comment +with a "DATE:" and "UNITS:" tag with the current date and :doc:`units +` settings. For subsequent invocations of the *bond_write* +command for the same file, data will be appended and the current units +settings will be compared to the data from the header, if present. The +*bond_write* command will refuse to add a table to an existing file if +the units are not the same. Restrictions """""""""""" @@ -67,7 +70,7 @@ be specified even if the potential has a finite value at r = 0.0. Related commands """""""""""""""" -:doc:`bond_style table `, +:doc:`bond_style table `, `angle_write `, :doc:`bond_style `, :doc:`bond_coeff ` Default diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index 9adc397138..cea237f14e 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -6,6 +6,7 @@ Commands angle_coeff angle_style + angle_write atom_modify atom_style balance @@ -27,6 +28,7 @@ Commands dielectric dihedral_coeff dihedral_style + dihedral_write dimension displace_atoms dump @@ -42,6 +44,7 @@ Commands echo fix fix_modify + fitpod_command group group2ndx hyper diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 7d1e423e93..27f2609696 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -43,29 +43,38 @@ underscores. ---------- -Computes calculate one of three styles of quantities: global, -per-atom, or local. A global quantity is one or more system-wide -values (e.g., the temperature of the system). A per-atom quantity is -one or more values per atom (e.g., the kinetic energy of each atom). -Per-atom values are set to 0.0 for atoms not in the specified compute -group. Local quantities are calculated by each processor based on the -atoms it owns, but there may be zero or more per atom (e.g., a list of -bond distances). Computes that produce per-atom quantities have the -word "atom" in their style (e.g., *ke/atom*\ ). Computes that produce -local quantities have the word "local" in their style -(e.g., *bond/local*\ ). Styles with neither "atom" or "local" in their -style produce global quantities. +Computes calculate one or more of four styles of quantities: global, +per-atom, local, or per-atom. A global quantity is one or more +system-wide values, e.g. the temperature of the system. A per-atom +quantity is one or more values per atom, e.g. the kinetic energy of +each atom. Per-atom values are set to 0.0 for atoms not in the +specified compute group. Local quantities are calculated by each +processor based on the atoms it owns, but there may be zero or more +per atom, e.g. a list of bond distances. Per-grid quantities are +calculated on a regular 2d or 3d grid which overlays a 2d or 3d +simulation domain. The grid points and the data they store are +distributed across processors; each processor owns the grid points +which fall within its sub-domain. -Note that a single compute can produce either global or per-atom or -local quantities, but not both global and per-atom. It can produce -local quantities in tandem with global or per-atom quantities. The -compute page will explain. +Computes that produce per-atom quantities have the word "atom" at the +end of their style, e.g. *ke/atom*\ . Computes that produce local +quantities have the word "local" at the end of their style, +e.g. *bond/local*\ . Computes that produce per-grid quantities have +the word "grid" at the end of their style, e.g. *property/grid*\ . +Styles with neither "atom" or "local" or "grid" at the end of their +style name produce global quantities. -Global, per-atom, and local quantities each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for each compute describes the style and kind of values it -produces (e.g., a per-atom vector). Some computes produce more than one -kind of a single style (e.g., a global scalar and a global vector). +Note that a single compute typically produces either global or +per-atom or local or per-grid values. It does not compute both global +and per-atom values. It can produce local values or per-grid values +in tandem with global or per-atom quantities. The compute doc page +will explain the details. + +Global, per-atom, local, and per-grid quantities come in three kinds: +a single scalar value, a vector of values, or a 2d array of values. +The doc page for each compute describes the style and kind of values +it produces, e.g. a per-atom vector. Some computes produce more than +one kind of a single style, e.g. a global scalar and a global vector. When a compute quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -202,6 +211,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`dpd/atom ` - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature * :doc:`edpd/temp/atom ` - per-atom temperature for each eDPD particle in a group * :doc:`efield/atom ` - electric field at each atom +* :doc:`efield/wolf/atom ` - electric field at each atom * :doc:`entropy/atom ` - pair entropy fingerprint of each atom * :doc:`erotate/asphere ` - rotational energy of aspherical particles * :doc:`erotate/rigid ` - rotational energy of rigid bodies @@ -252,7 +262,8 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`pressure/uef ` - pressure tensor in the reference frame of an applied flow field * :doc:`property/atom ` - convert atom attributes to per-atom vectors/arrays * :doc:`property/chunk ` - extract various per-chunk attributes -* :doc:`property/local ` - convert local attributes to localvectors/arrays +* :doc:`property/grid ` - convert per-grid attributes to per-grid vectors/arrays +* :doc:`property/local ` - convert local attributes to local vectors/arrays * :doc:`ptm/atom ` - determines the local lattice structure based on the Polyhedral Template Matching method * :doc:`rdf ` - radial distribution function :math:`g(r)` histogram of group of atoms * :doc:`reduce ` - combine per-atom quantities into a single global value diff --git a/doc/src/compute_efield_wolf_atom.rst b/doc/src/compute_efield_wolf_atom.rst new file mode 100644 index 0000000000..c6845c5045 --- /dev/null +++ b/doc/src/compute_efield_wolf_atom.rst @@ -0,0 +1,126 @@ +.. index:: compute efield/wolf/atom + +compute efield/wolf/atom command +================================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID efield/wolf/atom alpha keyword val + +* ID, group-ID are documented in :doc:`compute ` command +* efield/atom/wolf = style name of this compute command +* alpha = damping parameter (inverse distance units) +* zero or more keyword/value pairs may be appended +* keyword = *limit* or *cutoff* + + .. parsed-literal:: + + *limit* group2-ID = limit computing the electric field contributions to a group (default: all) + *cutoff* value = set cutoff for computing contributions to this value (default: maximum cutoff of pair style) + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all efield/wolf/atom 0.2 + compute 1 mols efield/wolf/atom 0.25 limit water cutoff 10.0 + +Description +""""""""""" + +.. versionadded:: TBD + +Define a computation that approximates the electric field at each atom in a group. + +.. math:: + + \vec{E}_i = \frac{\vec{F}coul_i}{q_i} = \sum_{j \neq i} \frac{q_j}{r_{ij}^2} \qquad r < r_c + +The electric field at the position of the atom *i* is the coulomb force +on a unit charge at that point, which is equivalent to dividing the +Coulomb force by the charge of the individual atom. + +In this compute the electric field is approximated as the derivative of +the potential energy using the Wolf summation method, described in +:ref:`Wolf `, given by: + +.. math:: + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + +where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* +are error-function and complementary error-function terms. This +potential is essentially a short-range, spherically-truncated, +charge-neutralized, force-shifted, pairwise *1/r* summation. With a +manipulation of adding and subtracting a self term (for i = j) to the +first and second term on the right-hand-side, respectively, and a small +enough :math:`\alpha` damping parameter, the second term shrinks and the +potential becomes a rapidly-converging real-space summation. With a +long enough cutoff and small enough :math:`\alpha` parameter, the +electric field calculated by the Wolf summation method approaches that +computed using the Ewald sum. + +The value of the electric field components will be 0.0 for atoms not in +the specified compute group. + +When the *limit* keyword is used, only contributions from atoms in the +selected group will be considered, otherwise contributions from all +atoms within the cutoff are included. + +When the *cutoff* keyword is used, the cutoff used for the electric +field approximation can be set explicitly. By default it is the largest +cutoff of any pair style force computation. + +.. admonition:: Computational Efficiency + :class: note + + This compute will loop over a full neighbor list just like a pair + style does when computing forces, thus it can be quite time consuming + and slow down a calculation significantly when its data is used in + every time step. The :doc:`compute efield/atom + ` command of the DIELECTRIC package is more + efficient in comparison, since the electric field data is collected + and stored as part of the force computation at next to no extra + computational cost. + +Output info +""""""""""" + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +the :doc:`Howto output ` page for an overview of +LAMMPS output options. + +The vector contains 3 values per atom which are the x-, y-, and +z-direction electric field components in force units. + +Restrictions +"""""""""""" + +This compute is part of the EXTRA-COMPUTE package. It is only enabled if +LAMMPS was built with that package. + +Related commands +"""""""""""""""" + +:doc:`pair_style coul/wolf `, +:doc:`compute efield/atom ` + +Default +""""""" + +The option defaults are *limit* = all and *cutoff* = largest cutoff +for pair styles. + +---------- + +.. _Wolf4: + +**(Wolf)** D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem +Phys, 110, 8254 (1999). diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst index 947a610b88..7cb5d36d18 100644 --- a/doc/src/compute_modify.rst +++ b/doc/src/compute_modify.rst @@ -37,27 +37,29 @@ Description Modify one or more parameters of a previously defined compute. Not all compute styles support all parameters. -The *extra/dof* or *extra* keyword refers to how many degrees of freedom are -subtracted (typically from :math:`3N`) as a normalizing +The *extra/dof* or *extra* keyword refers to how many degrees of +freedom are subtracted (typically from :math:`3N`) as a normalizing factor in a temperature computation. Only computes that compute a -temperature use this option. The default is 2 or 3 for -:doc:`2d or 3d systems `, which is a correction factor for an -ensemble of velocities with zero total linear momentum. For compute -temp/partial, if one or more velocity components are excluded, the -value used for *extra* is scaled accordingly. You can use a negative -number for the *extra* parameter if you need to add -degrees-of-freedom. See the :doc:`compute temp/asphere ` command for an example. +temperature use this option. The default is 2 or 3 for :doc:`2d or 3d +systems ` which is a correction factor for an ensemble of +velocities with zero total linear momentum. For compute temp/partial, +if one or more velocity components are excluded, the value used for +*extra* is scaled accordingly. You can use a negative number for the +*extra* parameter if you need to add degrees-of-freedom. See the +:doc:`compute temp/asphere ` command for an +example. The *dynamic/dof* or *dynamic* keyword determines whether the number -of atoms :math:`N` in the compute group and their associated degrees of -freedom (DOF) are re-computed each time a temperature is computed. Only -compute styles that calculate a temperature use this option. By -default, :math:`N` and their DOF are assumed to be constant. If you are -adding atoms or molecules to the system (see the :doc:`fix pour `, -:doc:`fix deposit `, and :doc:`fix gcmc ` commands) or -expect atoms or molecules to be lost (e.g., due to exiting the simulation box -or via :doc:`fix evaporate `), then this option should be used -to ensure the temperature is correctly normalized. +of atoms :math:`N` in the compute group and their associated degrees +of freedom (DOF) are re-computed each time a temperature is computed. +Only compute styles that calculate a temperature use this option. By +default, :math:`N` and their DOF are assumed to be constant. If you +are adding atoms or molecules to the system (see the :doc:`fix pour +`, :doc:`fix deposit `, and :doc:`fix gcmc +` commands) or expect atoms or molecules to be lost +(e.g. due to exiting the simulation box or via :doc:`fix evaporate +`), then this option should be used to insure the +temperature is correctly normalized. .. note:: diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst index bcfec11f80..dace280dee 100644 --- a/doc/src/compute_pair_local.rst +++ b/doc/src/compute_pair_local.rst @@ -59,7 +59,7 @@ commands. The value *dist* is the distance between the pair of atoms. The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the *distance* between the pair of atoms. This value is always the -distance from the atom of lower to the one with the higher id. +distance from the atom of higher to the one with the lower atom ID. The value *eng* is the interaction energy for the pair of atoms. diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst index 7c06b8d51e..9981c6770b 100644 --- a/doc/src/compute_property_chunk.rst +++ b/doc/src/compute_property_chunk.rst @@ -12,7 +12,8 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * property/chunk = style name of this compute command -* input = one or more attributes +* chunkID = ID of :doc:`compute chunk/atom ` command that defines the chunks +* input1,etc = one or more attributes .. parsed-literal:: @@ -26,8 +27,8 @@ Examples .. code-block:: LAMMPS - compute 1 all property/chunk count - compute 1 all property/chunk ID coord1 + compute 1 all property/chunk bin2d id count + compute 1 all property/chunk myChunks id coord1 Description """"""""""" @@ -35,29 +36,28 @@ Description Define a computation that stores the specified attributes of chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a -:doc:`compute chunk/atom ` command, which assigns each atom -to a single chunk (or no chunk). The ID for this command is specified -as chunkID. For example, a single chunk could be the atoms in a molecule or -atoms in a spatial bin. See the :doc:`compute chunk/atom ` -and :doc:`Howto chunk ` doc pages for details of how chunks can be -defined and examples of how they can be used to measure properties of a system. +In LAMMPS, chunks are collections of atoms defined by a :doc:`compute +chunk/atom ` command, which assigns each atom to a +single chunk (or no chunk). The ID for this command is specified as +chunkID. For example, a single chunk could be the atoms in a molecule +or atoms in a spatial bin. See the :doc:`compute chunk/atom +` and :doc:`Howto chunk ` doc pages +for details of how chunks can be defined and examples of how they can +be used to measure properties of a system. This compute calculates and stores the specified attributes of chunks -as global data so they can be accessed by other -:doc:`output commands ` and used in conjunction with other -commands that generate per-chunk data, such as -:doc:`compute com/chunk ` or -:doc:`compute msd/chunk `. +as global data so they can be accessed by other :doc:`output commands +` and used in conjunction with other commands that +generate per-chunk data, such as :doc:`compute com/chunk +` or :doc:`compute msd/chunk `. Note that only atoms in the specified group contribute to the -calculation of the *count* attribute. The -:doc:`compute chunk/atom ` command defines its own group; -atoms will have a chunk ID = 0 if they are not in that group, -signifying they are not assigned to a chunk, and will thus also not -contribute to this calculation. You can specify the "all" group for -this command if you simply want to include atoms with non-zero chunk -IDs. +calculation of the *count* attribute. The :doc:`compute chunk/atom +` command defines its own group; atoms will have a +chunk ID = 0 if they are not in that group, signifying they are not +assigned to a chunk, and will thus also not contribute to this +calculation. You can specify the "all" group for this command if you +simply want to include atoms with non-zero chunk IDs. The *count* attribute is the number of atoms in the chunk. @@ -66,21 +66,24 @@ can only be used if the *compress* keyword was set to *yes* for the :doc:`compute chunk/atom ` command referenced by chunkID. This means that the original chunk IDs (e.g., molecule IDs) will have been compressed to remove chunk IDs with no atoms assigned -to them. Thus a compressed chunk ID of 3 may correspond to an original -chunk ID (molecule ID in this case) of 415. The *id* attribute will -then be 415 for the third chunk. +to them. Thus a compressed chunk ID of 3 may correspond to an +original chunk ID (molecule ID in this case) of 415. The *id* +attribute will then be 415 for the third chunk. The *coordN* attributes can only be used if a *binning* style was used -in the :doc:`compute chunk/atom ` command referenced -by chunkID. For *bin/1d*, *bin/2d*, and *bin/3d* styles the attribute -is the center point of the bin in the corresponding dimension. Style -*bin/1d* only defines a *coord1* attribute. Style *bin/2d* adds a -*coord2* attribute. Style *bin/3d* adds a *coord3* attribute. -Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command ` is *box* or *lattice*, the -*coordN* attributes will be in distance :doc:`units `. If the -value of the *units* keyword is *reduced*, the *coordN* attributes -will be in unitless reduced units (0--1). +in the :doc:`compute chunk/atom ` command +referenced by chunkID. For *bin/1d*, *bin/2d*, and *bin/3d* styles +the attribute is the center point of the bin in the corresponding +dimension. Style *bin/1d* only defines a *coord1* attribute. Style +*bin/2d* adds a *coord2* attribute. Style *bin/3d* adds a *coord3* +attribute. + +Note that if the value of the *units* keyword used in the +:doc:`compute chunk/atom command ` is *box* or +*lattice*, the *coordN* attributes will be in distance :doc:`units +`. If the value of the *units* keyword is *reduced*, the +*coordN* attributes will be in unitless reduced units (0-1). The simplest way to output the results of the compute property/chunk calculation to a file is to use the :doc:`fix ave/time ` diff --git a/doc/src/compute_property_grid.rst b/doc/src/compute_property_grid.rst new file mode 100644 index 0000000000..90b48d3a7c --- /dev/null +++ b/doc/src/compute_property_grid.rst @@ -0,0 +1,114 @@ +.. index:: compute property/grid + +compute property/grid command +============================= + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID property/grid Nx Ny Nz input1 input2 ... + +* ID, group-ID are documented in :doc:`compute ` command +* property/grid = style name of this compute command +* Nx, Ny, Nz = grid size in each dimension +* input1,etc = one or more attributes + + .. parsed-literal:: + + attributes = id, ix, iy, iz, x, y, z, xs, ys, zs, xc, yc, zc, xsc, ysc, zsc + id = ID of grid cell, x fastest, y next, z slowest + ix,iy,iz = grid indices in each dimension (1 to N inclusive) + x,y,z = coords of lower left corner of grid cell + xs,ys,zs = scaled coords of lower left corner of grid cell (0.0 to 1.0) + xc,yc,zc = coords of center point of grid cell + xsc,ysc,zsc = scaled coords of center point of grid cell (0.0 to 1.0) + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all property/grid id ix iy iz + compute 1 all property/grid id xc yc zc + +Description +""""""""""" + +Define a computation that stores the specified attributes of a +distributed grid. In LAMMPS, distributed grids are regular 2d or 3d +grids which overlay a 2d or 3d simulation domain. Each processor owns +the grid cells whose center points lie within its sub-domain. See the +:doc:`Howto grid ` doc page for details of how distributed +grids can be defined by various commands and referenced. + +This compute stores the specified attributes of grids as per-grid data +so they can be accessed by other :doc:`output commands ` +such as :doc:`dump grid `. + +*Nx*, *Ny*, and *Nz* define the size of the grid. For a 2d simulation +*Nz* must be 1. When this compute is used by :doc:`dump grid `, +to output per-grid values from other computes of fixes, the grid size +specified for this command must be consistent with the grid sizes +used by the other commands. + +The *id* attribute stores the grid ID for each grid cell. For a +global grid of size Nx by Ny by Nz (in 3d simulations) the grid IDs +range from 1 to Nx*Ny*Nz. They are ordered with the X index of the 3d +grid varying fastest, then Y, then Z slowest. For 2d grids (in 2d +simulations), the grid IDs range from 1 to Nx*Ny, with X varying +fastest and Y slowest. + +The *ix*, *iy*, *iz* attributes are the indices of a grid cell in +each dimension. They range from 1 to Nx inclusive in the X dimension, +and similar for Y and Z. + +The *x*, *y*, *z* attributes are the coordinates of the lower left +corner point of each grid cell. + +The *xs*, *ys*, *zs* attributes are also coordinates of the lower left +corner point of each grid cell, except in scaled coordinates, where +the lower-left corner of the entire simulation box is (0,0,0) and the +upper right corner is (1,1,1). + +The *xc*, *yc*, *zc* attributes are the coordinates of the center +point of each grid cell. + +The *xsc*, *ysc*, *zsc* attributes are also coordinates of the center +point each grid cell, except in scaled coordinates, where the +lower-left corner of the entire simulation box is (0,0,0) and the upper +right corner is (1,1,1). + +For :doc:`triclinic simulation boxes `, the grid +point coordinates for (x,y,z) and (xc,yc,zc) will reflect the +triclinic geometry. For (xs,yz,zs) and (xsc,ysc,zsc), the coordinates +are the same for orthogonal versus triclinic boxes. + +Output info +""""""""""" + +This compute calculates a per-grid vector or array depending on the +number of input values. The length of the vector or number of array +rows (distributed across all processors) is Nx * Ny * Nz. For access +by other commands, the name of the single grid produced by this +command is "grid". The name of its per-grid data is "data". + +The (x,y,z) and (xc,yc,zc) coordinates are in distance :doc:`units +`. + +Restrictions +"""""""""""" + +For 2d simulations, the attributes which refer to +the Z dimension cannot be used. + +Related commands +"""""""""""""""" + +:doc:`dump grid ` + +Default +""""""" + +none diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst index f1234ade09..a21e6d4058 100644 --- a/doc/src/compute_property_local.rst +++ b/doc/src/compute_property_local.rst @@ -85,10 +85,11 @@ Description """"""""""" Define a computation that stores the specified attributes as local -data so it can be accessed by other :doc:`output commands `. If the input attributes refer to bond -information, then the number of datums generated, aggregated across -all processors, equals the number of bonds in the system. Ditto for -pairs, angles, etc. +data so it can be accessed by other :doc:`output commands +`. If the input attributes refer to bond information, +then the number of datums generated, aggregated across all processors, +equals the number of bonds in the system. Ditto for pairs, angles, +etc. If multiple attributes are specified then they must all generate the same amount of information, so that the resulting local array has the @@ -129,17 +130,20 @@ specified compute group. Likewise for angles, dihedrals, etc. For bonds and angles, a bonds/angles that have been broken by setting their bond/angle type to 0 will not be included. Bonds/angles that have been turned off (see the :doc:`fix shake ` or -:doc:`delete_bonds ` commands) by setting their bond/angle -type negative are written into the file. This is consistent with the -:doc:`compute bond/local ` and :doc:`compute angle/local ` commands +:doc:`delete_bonds ` commands) by setting their +bond/angle type negative are written into the file. This is +consistent with the :doc:`compute bond/local ` and +:doc:`compute angle/local ` commands Note that as atoms migrate from processor to processor, there will be no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, output from the :doc:`compute bond/local ` command can be combined with bond -atom indices from this command and output by the :doc:`dump local ` command in a consistent way. +For example, output from the :doc:`compute bond/local +` command can be combined with bond atom indices +from this command and output by the :doc:`dump local ` command +in a consistent way. The *natom1* and *natom2* or *patom1* and *patom2* attributes refer to the atom IDs of the 2 atoms in each pairwise interaction computed @@ -177,9 +181,8 @@ the array is the number of bonds, angles, etc. If a single input is specified, a local vector is produced. If two or more inputs are specified, a local array is produced where the number of columns = the number of inputs. The vector or array can be accessed by any command -that uses local values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +that uses local values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The vector or array values will be integers that correspond to the specified attribute. diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index 1d5a62d6f6..8f6f9f225f 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -29,8 +29,9 @@ Description Define a computation that calculates the temperature of a group of atoms. A compute of this style can be used by any command that -computes a temperature (e.g., :doc:`thermo_modify `, -:doc:`fix temp/rescale `, :doc:`fix npt `) +computes a temperature, e.g. :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `, +etc. The temperature is calculated by the formula @@ -39,17 +40,17 @@ The temperature is calculated by the formula \text{KE} = \frac{\text{dim}}{2} N k_B T, where KE = total kinetic energy of the group of atoms (sum of -:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, -:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann -constant, and :math:`T` is the absolute temperature. +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is the number of atoms in the group, :math:`k_B` +is the Boltzmann constant, and :math:`T` is the absolute temperature. A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by -:math:`v_x v_y` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +the above formula, except that :math:`v^2` is replaced by :math:`v_x +v_y` for the :math:`xy` component, and so on. The six components of +the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, +:math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -85,11 +86,10 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length six (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length six (KE tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. See the :doc:`Howto output +` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". @@ -104,7 +104,9 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp/partial `, :doc:`compute temp/region `, :doc:`compute pressure ` +:doc:`compute temp/partial `, +:doc:`compute temp/region `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/dihedral_lepton.rst b/doc/src/dihedral_lepton.rst new file mode 100644 index 0000000000..e030c3b7c4 --- /dev/null +++ b/doc/src/dihedral_lepton.rst @@ -0,0 +1,89 @@ +.. index:: dihedral_style lepton +.. index:: dihedral_style lepton/omp + +dihedral_style lepton command +============================= + +Accelerator Variants: *lepton/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + dihedral_style lepton + +Examples +"""""""" + +.. code-block:: LAMMPS + + dihedral_style lepton + + dihedral_coeff 1 "k*(1 + d*cos(n*phi)); k=75.0; d=1; n=2" + dihedral_coeff 2 "45*(1-cos(4*phi))" + dihedral_coeff 2 "k2*cos(phi) + k3*cos(phi)^2; k2=100.0" + dihedral_coeff 3 "k*(phi-phi0)^2; k=85.0; phi0=120.0" + +Description +""""""""""" + +.. versionadded:: TBD + +Dihedral style *lepton* computes dihedral interactions between four +atoms forming a dihedral angle with a custom potential function. The +potential function must be provided as an expression string using "phi" +as the dihedral angle variable. For example `"200.0*(phi-120.0)^2"` +represents a :doc:`quadratic dihedral ` potential +around a 120 degree dihedral angle with a force constant *K* of 200.0 +energy units: + +.. math:: + + U_{dihedral,i} = K (\phi_i - \phi_0)^2 + +The `Lepton library `_, that the +*lepton* dihedral style interfaces with, evaluates this expression +string at run time to compute the pairwise energy. It also creates an +analytical representation of the first derivative of this expression +with respect to "phi" and then uses that to compute the force between +the dihedral atoms as defined by the topology data. + +The potential function expression for each dihedral type is provided via the +:doc:`dihedral_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data ` +or :doc:`read_restart ` commands. The expression is in energy units. + +The Lepton expression must be either enclosed in quotes or must not +contain any whitespace so that LAMMPS recognizes it as a single keyword. +More on valid Lepton expressions below. Dihedral angles are internally +computed in radians and thus the expression must assume "phi" is in +radians. + +---------- + +.. include:: lepton_expression.rst + +---------- + +.. include:: accel_styles.rst + +---------- + +Restrictions +"""""""""""" + +This dihedral style is part of the LEPTON package and only enabled if LAMMPS +was built with this package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`dihedral_coeff `, :doc:`dihedral_style table `, +:doc:`bond_style lepton `, :doc:`angle_style lepton ` + +Default +""""""" + +none diff --git a/doc/src/dihedral_nharmonic.rst b/doc/src/dihedral_nharmonic.rst index d4ba345bf4..dffdb8ee96 100644 --- a/doc/src/dihedral_nharmonic.rst +++ b/doc/src/dihedral_nharmonic.rst @@ -28,7 +28,7 @@ The *nharmonic* dihedral style uses the potential: .. math:: - E = \sum_{n=1,n} A_n \cos^{n-1}(\phi) + E = \sum_{i=1,n} A_i \cos^{i-1}(\phi) The following coefficients must be defined for each dihedral type via the :doc:`dihedral_coeff ` command as in the example above, or in diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst index 4e56d1f787..45dd66e750 100644 --- a/doc/src/dihedral_style.rst +++ b/doc/src/dihedral_style.rst @@ -10,7 +10,7 @@ Syntax dihedral_style style -* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *osine/shift/exp* or *fourier* or *harmonic* or *helix* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut* +* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *cosine/shift/exp* or *fourier* or *harmonic* or *helix* or *lepton* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut* Examples """""""" @@ -108,6 +108,7 @@ exist. * :doc:`fourier ` - dihedral with multiple cosine terms * :doc:`harmonic ` - harmonic dihedral * :doc:`helix ` - helix dihedral +* :doc:`lepton ` - dihedral potential from evaluating a string * :doc:`multi/harmonic ` - dihedral with 5 harmonic terms * :doc:`nharmonic ` - same as multi-harmonic with N terms * :doc:`opls ` - OPLS dihedral diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst index e0830b523c..33a99a0e4a 100644 --- a/doc/src/dihedral_table.rst +++ b/doc/src/dihedral_table.rst @@ -80,10 +80,10 @@ For dihedral style *table/cut* the following coefficients must be defined for each dihedral type via the :doc:`dihedral_coeff ` command as in the example above. -* style (aat) -* cutoff prefactor -* cutoff angle1 -* cutoff angle2 +* style (= aat) +* cutoff prefactor (unitless) +* cutoff angle1 (degrees) +* cutoff angle2 (degrees) * filename * keyword @@ -95,9 +95,9 @@ cutoff function: f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\ f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2 -The cutoff specifies an prefactor to the cutoff function. While this -value would ordinarily equal 1 there may be situations where the value -should change. +The cutoff includes a prefactor *K* to the cutoff function :math:`f(\theta)`. +While this value would ordinarily be 1, there may be situations where the value +could be different. The cutoff :math:`\theta_1` specifies the angle (in degrees) below which the dihedral interaction is unmodified, i.e. the cutoff function is 1. @@ -114,6 +114,10 @@ below. ---------- +Suitable tables for use with this dihedral style can be created using +the Python code in the ``tools/tabulate`` folder of the LAMMPS source +code distribution. + The format of a tabulated file is as follows (without the parenthesized comments). It can begin with one or more comment or blank lines. diff --git a/doc/src/dihedral_write.rst b/doc/src/dihedral_write.rst new file mode 100644 index 0000000000..94fa3da0fa --- /dev/null +++ b/doc/src/dihedral_write.rst @@ -0,0 +1,101 @@ +.. index:: dihedral_write + +dihedral_write command +====================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + dihedral_write dtype N file keyword + +* dtype = dihedral type +* N = # of values +* file = name of file to write values to +* keyword = section name in file for this set of tabulated values + +Examples +"""""""" + +.. code-block:: LAMMPS + + dihedral_write 1 500 table.txt Harmonic_1 + dihedral_write 3 1000 table.txt Harmonic_3 + +Description +""""""""""" + +.. versionadded:: TBD + +Write energy and force values to a file as a function of the dihedral +angle for the currently defined dihedral potential. Force in this +context means the force with respect to the dihedral angle, not the +force on individual atoms. This is useful for plotting the potential +function or otherwise debugging its values. The resulting file can also +be used as input for use with :doc:`dihedral style table +`. + +If the file already exists, the table of values is appended to the end +of the file to allow multiple tables of energy and force to be included +in one file. The individual sections may be identified by the *keyword*. + +The energy and force values are computed for dihedrals ranging from 0 +degrees to 360 degrees for 4 interacting atoms forming an dihedral type +dtype, using the appropriate :doc:`dihedral_coeff ` +coefficients. N evenly spaced dihedrals are used. Since 0 and 360 +degrees are the same dihedral angle, the latter entry is skipped. + +For example, for N = 6, values would be computed at +:math:`\phi = 0, 60, 120, 180, 240, 300`. + +The file is written in the format used as input for the +:doc:`dihedral_style table ` option with *keyword* as +the section name. Each line written to the file lists an index number +(1-N), an dihedral angle (in degrees), an energy (in energy units), and +a force (in force units per radians^2). In case a new file is created, +the first line will be a comment with a "DATE:" and "UNITS:" tag with +the current date and :doc:`units ` settings. For subsequent +invocations of the *dihedral_write* command for the same file, data will +be appended and the current units settings will be compared to the data +from the header, if present. The *dihedral_write* will refuse to add a +table to an existing file if the units are not the same. + +Restrictions +"""""""""""" + +All force field coefficients for dihedrals and other kinds of interactions +must be set before this command can be invoked. + +The table of the dihedral energy and force data data is created by using a +separate, internally created, new LAMMPS instance with a dummy system of +4 atoms for which the dihedral potential energy is computed after +transferring the dihedral style and coefficients and arranging the 4 atoms +into the corresponding geometries. The dihedral force is then determined +from the potential energies through numerical differentiation. As a +consequence of this approach, not all dihedral styles are compatible. The +following conditions must be met: + +- The dihedral style must be able to write its coefficients to a data file. + This condition excludes for example :doc:`dihedral style hybrid ` and + :doc:`dihedral style table `. +- The potential function must not have any terms that depend on geometry + properties other than the dihedral. This condition excludes for + example :doc:`dihedral style class2 `. Please note + that the *write_dihedral* command has no way of checking for this + condition. It will check the style name against an internal list of + known to be incompatible styles. The resulting tables may be bogus + for unlisted dihedral styles if the requirement is not met. It is + thus recommended to make careful tests for any created tables. + +Related commands +"""""""""""""""" + +:doc:`dihedral_style table `, :doc:`bond_write `, +:doc:`angle_write `, :doc:`dihedral_style `, +:doc:`dihedral_coeff ` + +Default +""""""" + +none diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 5f362f4776..ed30811095 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -3,6 +3,8 @@ .. index:: dump cfg .. index:: dump custom .. index:: dump dcd +.. index:: dump grid +.. index:: dump grid/vtk .. index:: dump local .. index:: dump xtc .. index:: dump yaml @@ -57,46 +59,48 @@ Syntax .. code-block:: LAMMPS - dump ID group-ID style N file args + dump ID group-ID style N file attribute1 attribute2 ... * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* +* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *grid* or *grid/vtk* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* * N = dump on timesteps which are multiples of N * file = name of file to write dump info to -* args = list of arguments for a particular style +* attribute1,attribute2,... = list of attributes for a particular style .. parsed-literal:: - *atom* args = none - *atom/adios* args = none, discussed on :doc:`dump atom/adios ` page - *atom/gz* args = none - *atom/zstd* args = none - *atom/mpiio* args = none - *cfg* args = same as *custom* args, see below - *cfg/gz* args = same as *custom* args, see below - *cfg/zstd* args = same as *custom* args, see below - *cfg/mpiio* args = same as *custom* args, see below - *cfg/uef* args = same as *custom* args, discussed on :doc:`dump cfg/uef ` page - *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* args = see below - *custom/adios* args = same as *custom* args, discussed on :doc:`dump custom/adios ` page - *dcd* args = none - *h5md* args = discussed on :doc:`dump h5md ` page - *image* args = discussed on :doc:`dump image ` page - *local*, *local/gz*, *local/zstd* args = see below - *molfile* args = discussed on :doc:`dump molfile ` page - *movie* args = discussed on :doc:`dump image ` page - *netcdf* args = discussed on :doc:`dump netcdf ` page - *netcdf/mpiio* args = discussed on :doc:`dump netcdf ` page - *vtk* args = same as *custom* args, see below, also :doc:`dump vtk ` page - *xtc* args = none - *xyz* args = none - *xyz/gz* args = none - *xyz/zstd* args = none - *xyz/mpiio* args = none - *yaml* args = same as *custom* args, see below + *atom* attributes = none + *atom/adios* attributes = none, discussed on :doc:`dump atom/adios ` page + *atom/gz* attributes = none + *atom/zstd* attributes = none + *atom/mpiio* attributes = none + *cfg* attributes = same as *custom* attributes, see below + *cfg/gz* attributes = same as *custom* attributes, see below + *cfg/zstd* attributes = same as *custom* attributes, see below + *cfg/mpiio* attributes = same as *custom* attributes, see below + *cfg/uef* attributes = same as *custom* attributes, discussed on :doc:`dump cfg/uef ` page + *custom*, *custom/gz*, *custom/zstd*, *custom/mpiio* attributes = see below + *custom/adios* attributes = same as *custom* attributes, discussed on :doc:`dump custom/adios ` page + *dcd* attributes = none + *h5md* attributes = discussed on :doc:`dump h5md ` page + *grid* attributes = see below + *grid/vtk* attributes = see below + *image* attributes = discussed on :doc:`dump image ` page + *local*, *local/gz*, *local/zstd* attributes = see below + *molfile* attributes = discussed on :doc:`dump molfile ` page + *movie* attributes = discussed on :doc:`dump image ` page + *netcdf* attributes = discussed on :doc:`dump netcdf ` page + *netcdf/mpiio* attributes = discussed on :doc:`dump netcdf ` page + *vtk* attributes = same as *custom* attributes, see below, also :doc:`dump vtk ` page + *xtc* attributes = none + *xyz* attributes = none + *xyz/gz* attributes = none + *xyz/zstd* attributes = none + *xyz/mpiio* attributes = none + *yaml* attributes = same as *custom* attributes, see below -* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes +* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* attributes: .. parsed-literal:: @@ -146,7 +150,7 @@ Syntax i2_name[I] = Ith column of custom integer array with name, I can include wildcard (see below) d2_name[I] = Ith column of custom floating point vector with name, I can include wildcard (see below) -* *local* or *local/gz* or *local/zstd* args = list of local attributes +* *local* or *local/gz* or *local/zstd* attributes: .. parsed-literal:: @@ -157,6 +161,18 @@ Syntax f_ID = local vector calculated by a fix with ID f_ID[I] = Ith column of local array calculated by a fix with ID, I can include wildcard (see below) +* *grid* or *grid/vtk* attributes: + + .. parsed-literal:: + + possible attributes = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID, I can include wildcard (see below) + Examples """""""" @@ -179,24 +195,32 @@ Examples Description """"""""""" -Dump a snapshot of atom quantities to one or more files once every -:math:`N` timesteps in one of several styles. The *image* and *movie* -styles are the exception: the *image* style renders a JPG, PNG, or PPM -image file of the atom configuration every :math:`N` timesteps while -the *movie* style combines and compresses them into a movie file; both -are discussed in detail on the :doc:`dump image ` page. -The timesteps on which dump output is written can also be controlled -by a variable. See the :doc:`dump_modify every ` -command. +Dump a snapshot of quantities to one or more files once every +:math:`N` timesteps in one of several styles. The timesteps on which +dump output is written can also be controlled by a variable. See the +:doc:`dump_modify every ` command. + +Almost all the styles output per-atom data, i.e. one or more values +per atom. The exceptions are as follows. The *local* styles output +one or more values per bond (angle, dihedral, improper) or per pair of +interacting atoms (force or neighbor interactions). The *grid* styles +output one or more values per grid cell, which are produced by other +commands which overlay the simulation domain with a regular grid. See +the :doc:`Howto grid ` doc page for details. The *image* +style renders a JPG, PNG, or PPM image file of the system for each +snapshot, while the *movie* style combines and compresses the series +of images into a movie file; both styles are discussed in detail on +the :doc:`dump image ` page. Only information for atoms in the specified group is dumped. The -:doc:`dump_modify thresh and region and refresh ` commands -can also alter what atoms are included. Not all styles support -these options; see details on the :doc:`dump_modify ` doc page. +:doc:`dump_modify thresh and region and refresh ` +commands can also alter what atoms are included. Not all styles +support these options; see details on the :doc:`dump_modify +` doc page. -As described below, the filename determines the kind of output (text -or binary or gzipped, one big file or one per timestep, one big file -or multiple smaller files). +As described below, the filename determines the kind of output: text +or binary or gzipped, one big file or one per timestep, one file for +all the processors or multiple smaller files. .. note:: @@ -210,74 +234,69 @@ or multiple smaller files). .. note:: - Unless the :doc:`dump_modify sort ` option is - invoked, the lines of atom information written to dump files - (typically one line per atom) will be in an indeterminate order for - each snapshot. This is even true when running on a single processor, - if the :doc:`atom_modify sort ` option is on, which it is - by default. In this case atoms are re-ordered periodically during a - simulation, due to spatial sorting. It is also true when running in - parallel, because data for a single snapshot is collected from - multiple processors, each of which owns a subset of the atoms. - -For the *atom*, *custom*, *cfg*, and *local* styles, sorting is off by -default. For the *dcd*, *xtc*, *xyz*, and *molfile* styles, sorting -by atom ID is on by default. See the :doc:`dump_modify ` -page for details. - -The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles -are identical in command syntax to the corresponding styles without -"gz", however, they generate compressed files using the zlib -library. Thus the filename suffix ".gz" is mandatory. This is an -alternative approach to writing compressed files via a pipe, as done by -the regular dump styles, which may be required on clusters where the -interface to the high-speed network disallows using the fork() library -call (which is needed for a pipe). For the remainder of this page, you -should thus consider the *atom* and *atom/gz* styles (etc.) to be -inter-changeable, with the exception of the required filename suffix. - -Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, and -*xyz/zstd* styles are identical to the gz styles, but use the Zstd -compression library instead and require the ".zst" suffix. See the -:doc:`dump_modify ` page for details on how to control the -compression level in both variants. - -As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and -*xyz/mpiio* styles are identical in command syntax and in the format of -the dump files they create, to the corresponding styles without "mpiio", -except the single dump file they produce is written in parallel via the -MPI-IO library. For the remainder of this page, you should thus -consider the *atom* and *atom/mpiio* styles (etc.) to be -inter-changeable. The one exception is how the filename is specified -for the MPI-IO styles, as explained below. + Unless the :doc:`dump_modify sort ` option is invoked, + the lines of atom or grid information written to dump files + (typically one line per atom or grid cell) will be in an + indeterminate order for each snapshot. This is even true when + running on a single processor, if the :doc:`atom_modify sort + ` option is on, which it is by default. In this case + atoms are re-ordered periodically during a simulation, due to + spatial sorting. It is also true when running in parallel, because + data for a single snapshot is collected from multiple processors, + each of which owns a subset of the atoms. .. warning:: - The MPIIO package is currently unmaintained and has become - unreliable. Use with caution. + Without either including atom IDs or using the :doc:`dump_modify sort + ` option, it is impossible for visualization programs + (e.g. OVITO or VMD) or analysis tools to assign data in different + frames consistently to the same atom. This can lead to incorrect + visualizations or results. LAMMPS will print a warning in such cases. -The precision of values output to text-based dump files can be -controlled by the :doc:`dump_modify format ` command and -its options. +For the *atom*, *custom*, *cfg*, *grid*, and *local* styles, sorting +is off by default. For the *dcd*, *grid/vtk*, *xtc*, *xyz*, and +*molfile* styles, sorting by atom ID or grid ID is on by default. See +the :doc:`dump_modify ` page for details. + +The *style* keyword determines what kind of data is written to the +dump file(s) and in what format. + +Note that *atom*, *custom*, *dcd*, *xtc*, *xyz*, and *yaml* style dump +files can be read directly by `VMD `_, +a popular tool for visualizing and analyzing trajectories from atomic +and molecular systems. For reading *netcdf* style dump files, the +netcdf plugin needs to be recompiled from source using a NetCDF version +compatible with the one used by LAMMPS. The bundled plugin binary +uses a very old version of NetCDF that is not compatible with LAMMPS. + +Likewise the `OVITO visualization package `_, +popular for materials modeling, can read the *atom*, *custom*, +*local*, *xtc*, *cfg*, *netcdf*, and *xyz* style atom dump files +directly. With version 3.8 and above, OVITO can also read and +visualize *grid* style dump files with grid cell data, including +iso-surface images of the grid cell values. + +Note that settings made via the :doc:`dump_modify ` +command can also alter the format of individual values and content of +the dump file itself. This includes the precision of values output to +text-based dump files which is controlled by the :doc:`dump_modify +format ` command and its options. ---------- -The *style* keyword determines what atom quantities are written to the -file and in what format. Settings made via the -:doc:`dump_modify ` command can also alter the format of -individual values and the file itself. +Format of native LAMMPS format dump files: -The *atom*, *local*, and *custom* styles create files in a simple text -format that is self-explanatory when viewing a dump file. Some of the -LAMMPS post-processing tools described on the :doc:`Tools ` doc -page, including `Pizza.py `_, -work with this format, as does the :doc:`rerun ` command. +The *atom*, *custom*, *grid*, and *local* styles create files in a +simple LAMMPS-specific text format that is self-explanatory when +viewing a dump file. Many post-processing tools either included with +LAMMPS or third-party tools can read this format, as does the +:doc:`rerun ` command. See tools described on the :doc:`Tools +` doc page for examples, including `Pizza.py +`_. -For post-processing purposes the *atom*, *local*, and *custom* text -files are self-describing in the following sense. - -The dimensions of the simulation box are included in each snapshot. -For an orthogonal simulation box this information is formatted as: +For all these styles, the dimensions of the simulation box are +included in each snapshot. For an orthogonal simulation box this +information is formatted as: .. parsed-literal:: @@ -319,10 +338,13 @@ bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the triclinic parameters, and how to transform those parameters to and from other commonly used triclinic representations. -The "ITEM: ATOMS" line in each snapshot lists column descriptors for -the per-atom lines that follow. For example, the descriptors would be -"id type xs ys zs" for the default *atom* style, and would be the atom -attributes you specify in the dump command for the *custom* style. +The *atom* and *custom* styles output a "ITEM: NUMBER OF ATOMS" line +with the count of atoms in the snapshot. Likewise they output an +"ITEM: ATOMS" line which includes column descriptors for the per-atom +lines that follow. For example, the descriptors would be "id type xs +ys zs" for the default *atom* style, and would be the atom attributes +you specify in the dump command for the *custom* style. Each +subsequent line will list the data for a single atom. For style *atom*, atom coordinates are written to the file, along with the atom ID and atom type. By default, atom coords are written in a @@ -335,12 +357,31 @@ added for each atom via dump_modify. Style *custom* allows you to specify a list of atom attributes to be written to the dump file for each atom. Possible attributes are listed above and will appear in the order specified. You cannot -specify a quantity that is not defined for a particular simulation---such as -*q* for atom style *bond*, since that atom style does not -assign charges. Dumps occur at the very end of a timestep, so atom -attributes will include effects due to fixes that are applied during -the timestep. An explanation of the possible dump custom attributes -is given below. +specify a quantity that is not defined for a particular +simulation---such as *q* for atom style *bond*, since that atom style +does not assign charges. Dumps occur at the very end of a timestep, +so atom attributes will include effects due to fixes that are applied +during the timestep. An explanation of the possible dump custom +attributes is given below. + +.. versionadded:: 22Dec2022 + +For style *grid* the extent of the Nx by Ny by Nz grid that overlays +the simulation domain is output with each snapshot: + +.. parsed-literal:: + + ITEM: GRID EXTENT + nx ny nz + +For 2d simulations, nz will be 1. There will also be an "ITEM: GRID +DATA" line which includes column descriptors for the per grid cell +data. Each subsequent line (Nx * Ny * Nz lines) will list the data +for a single grid cell. If grid cell IDs are included in the output +via the :doc:`compute property/grid ` command, +then the IDs will range from 1 to N = Nx*Ny*Nz. The ordering of IDs +is with the x index varying fastest, then the y index, and the z index +varying slowest. For style *local*, local output generated by :doc:`computes ` and :doc:`fixes ` is used to generate lines of output that is @@ -354,6 +395,17 @@ generate information on bonds, angles, etc. that can be cut and pasted directly into a data file read by the :doc:`read_data ` command. +---------- + +Dump files in other popular formats: + + +.. note:: + + This section only discusses file formats relevant to this doc page. + The top of this page has links to other dump commands (with their + own pages) which write files in additional popular formats. + Style *cfg* has the same command syntax as style *custom* and writes extended CFG format files, as used by the `AtomEye `_ visualization package. @@ -390,15 +442,15 @@ periodic box. Note that these coordinates may thus be far outside the box size stored with the snapshot. The *xtc* style writes XTC files, a compressed trajectory format used -by the GROMACS molecular dynamics package, and described -`here `_. +by the GROMACS molecular dynamics package, and described `here +`_. The precision used in XTC files can be adjusted via the :doc:`dump_modify ` command. The default value of 1000 means that coordinates are stored to 1/1000 nanometer accuracy. XTC -files are portable binary files written in the NFS XDR data format, -so that any machine which supports XDR should be able to read them. -The number of atoms per snapshot cannot change with the *xtc* style. -The *unwrap* option of the :doc:`dump_modify ` command allows +files are portable binary files written in the NFS XDR data format, so +that any machine which supports XDR should be able to read them. The +number of atoms per snapshot cannot change with the *xtc* style. The +*unwrap* option of the :doc:`dump_modify ` command allows XTC coordinates to be written "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the @@ -407,27 +459,41 @@ box. Note that these coordinates may thus be far outside the box size stored with the snapshot. The *xyz* style writes XYZ files, which is a simple text-based -coordinate format that many codes can read. Specifically it has -a line with the number of atoms, then a comment line that is -usually ignored followed by one line per atom with the atom type -and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. -You can use the :doc:`dump_modify element ` option to change the -output from using the (numerical) atom type to an element name (or some other -label). This will help many visualization programs to guess bonds and colors. +coordinate format that many codes can read. Specifically it has a line +with the number of atoms, then a comment line that is usually ignored +followed by one line per atom with the atom type and the :math:`x`-, +:math:`y`-, and :math:`z`-coordinate of that atom. You can use the +:doc:`dump_modify element ` option to change the output +from using the (numerical) atom type to an element name (or some other +label). This will help many visualization programs to guess bonds and +colors. + +.. versionadded:: 22Dec2022 + +The *grid/vtk* style writes VTK files for grid data on a regular +rectilinear grid. Its content is conceptually similar to that of the +text file produced by the *grid* style, except that it in an XML-based +format which visualization programs which support the VTK format can +read, e.g. the `ParaView tool `_. For this +style, there can only be 1 or 3 per grid cell attributes specified. +If it is a single value, it is a scalar quantity. If 3 values are +specified it is encoded in the VTK file as a vector quantity (for each +grid cell). The filename for this style must include a "\*" wildcard +character to produce one file per snapshot; see details below. .. versionadded:: 4May2022 Dump style *yaml* has the same command syntax as style *custom* and -writes YAML format files that can be easily parsed by a variety of data -processing tools and programming languages. Each timestep will be -written as a YAML "document" (i.e., starts with "---" and ends with +writes YAML format files that can be easily parsed by a variety of +data processing tools and programming languages. Each timestep will +be written as a YAML "document" (i.e., starts with "---" and ends with "..."). The style supports writing one file per timestep through the -"\*" wildcard but not multi-processor outputs with the "%" token in the -filename. In addition to per-atom data, :doc:`thermo ` data can -be included in the *yaml* style dump file using the :doc:`dump_modify -thermo yes `. The data included in the dump file uses the -"thermo" tag and is otherwise identical to data specified by the -:doc:`thermo_style ` command. +"\*" wildcard but not multi-processor outputs with the "%" token in +the filename. In addition to per-atom data, :doc:`thermo ` +data can be included in the *yaml* style dump file using the +:doc:`dump_modify thermo yes `. The data included in the +dump file uses the "thermo" tag and is otherwise identical to data +specified by the :doc:`thermo_style ` command. Below is an example for a YAML format dump created by the following commands. @@ -438,13 +504,13 @@ Below is an example for a YAML format dump created by the following commands. The tags "time", "units", and "thermo" are optional and enabled by the dump_modify command. The list under the "box" tag has three lines for -orthogonal boxes and four lines for triclinic boxes, where the first three are -the box boundaries and the fourth the three tilt factors (:math:`xy`, -:math:`xz`, :math:`yz`). The "thermo" data follows the format of the *yaml* -thermo style. The "keywords" tag lists the per-atom properties contained in -the "data" columns, which contain a list with one line per atom. The keywords -may be renamed using the dump_modify command same as for the *custom* dump -style. +orthogonal boxes and four lines for triclinic boxes, where the first +three are the box boundaries and the fourth the three tilt factors +(:math:`xy`, :math:`xz`, :math:`yz`). The "thermo" data follows the +format of the *yaml* thermo style. The "keywords" tag lists the +per-atom properties contained in the "data" columns, which contain a +list with one line per atom. The keywords may be renamed using the +dump_modify command same as for the *custom* dump style. .. code-block:: yaml @@ -482,11 +548,7 @@ style. ---------- -Note that *atom*, *custom*, *dcd*, *xtc*, and *xyz* style dump files -can be read directly by `VMD `_, a -popular molecular viewing program. - ----------- +Frequency of dump output: Dumps are performed on timesteps that are a multiple of :math:`N` (including timestep 0) and on the last timestep of a minimization if @@ -511,29 +573,35 @@ every/time ` command can be used. This can be useful when the timestep size varies during a simulation run, e.g. by use of the :doc:`fix dt/reset ` command. -The specified filename determines how the dump file(s) is written. -The default is to write one large text file, which is opened when the -dump command is invoked and closed when an :doc:`undump ` -command is used or when LAMMPS exits. For the *dcd* and *xtc* styles, -this is a single large binary file. +---------- -Dump filenames can contain two wildcard characters. If a "\*" -character appears in the filename, then one file per snapshot is -written and the "\*" character is replaced with the timestep value. -For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000, -tmp.dump.20000, etc. This option is not available for the *dcd* and -*xtc* styles. Note that the :doc:`dump_modify pad ` -command can be used to insure all timestep numbers are the same length -(e.g., 00010), which can make it easier to read a series of dump files -in order with some post-processing tools. +Dump filenames: + +The specified dump filename determines how the dump file(s) is +written. The default is to write one large text file, which is opened +when the dump command is invoked and closed when an :doc:`undump +` command is used or when LAMMPS exits. For the *dcd* and +*xtc* styles, this is a single large binary file. + +Many of the styles allow dump filenames to contain either or both of +two wildcard characters. If a "\*" character appears in the filename, +then one file per snapshot is written and the "\*" character is +replaced with the timestep value. For example, tmp.dump.\* becomes +tmp.dump.0, tmp.dump.10000, tmp.dump.20000, etc. This option is not +available for the *dcd* and *xtc* styles. Note that the +:doc:`dump_modify pad ` command can be used to insure all +timestep numbers are the same length (e.g., 00010), which can make it +easier to read a series of dump files in order with some +post-processing tools. If a "%" character appears in the filename, then each of P processors writes a portion of the dump file, and the "%" character is replaced -with the processor ID from :math:`0` to :math:`P-1`. For example, tmp.dump.% -becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc. This creates -smaller files and can be a fast mode of output on parallel machines that -support parallel I/O for output. This option is **not** available for the -*dcd*, *xtc*, *xyz*, and *yaml* styles. +with the processor ID from :math:`0` to :math:`P-1`. For example, +tmp.dump.% becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, +etc. This creates smaller files and can be a fast mode of output on +parallel machines that support parallel I/O for output. This option is +**not** available for the *dcd*, *xtc*, *xyz*, *grid/vtk*, and *yaml* +styles. By default, :math:`P` is the the number of processors, meaning one file per processor, but :math:`P` can be set to a smaller value via the *nfile* or @@ -544,47 +612,41 @@ when running on large numbers of processors. Note that using the "\*" and "%" characters together can produce a large number of small dump files! -For the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio* -styles, a single dump file is written in parallel via the MPI-IO -library, which is part of the MPI standard for versions 2.0 and above. -Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO -package installed, viz., - -.. code-block:: bash - - make yes-mpiio # installs the MPIIO package - make mpi # build LAMMPS for your platform - -Second, use a dump filename which contains ".mpiio". Note that it does -not have to end in ".mpiio", just contain those characters. Unlike -MPI-IO restart files, which must be both written and read using MPI-IO, -the dump files produced by these MPI-IO styles are identical in format -to the files produced by their non-MPI-IO style counterparts. This -means you can write a dump file using MPI-IO and use the :doc:`read_dump +For styles that end with *mpiio* an ".mpiio" must appear somewhere in +the specified filename. These styles write their dump file in +parallel via the MPI-IO library, which is part of the MPI standard for +versions 2.0 and above. Note these styles are identical in command +syntax to the corresponding styles without "mpiio". Likewise, the +dump files produced by these MPI-IO styles are identical in format to +the files produced by their non-MPI-IO style counterparts. This means +you can write a dump file using MPI-IO and use the :doc:`read_dump ` command or perform other post-processing, just as if the dump file was not written using MPI-IO. +Because MPI-IO dump files are one large file which all processors +write to, you cannot use the "%" wildcard character described above in +the filename. However you can use the ".bin" or ".lammpsbin" suffix +described below. Again, this file will be written in parallel and +have the same binary format as if it were written without MPI-IO. + .. warning:: - The MPIIO package is currently unmaintained and has become - unreliable. Use with caution. + The MPIIO package within LAMMPS is currently unmaintained and has + become unreliable. Use with caution. -Note that MPI-IO dump files are one large file which all processors -write to. You thus cannot use the "%" wildcard character described -above in the filename since that specifies generation of multiple files. -You can use the ".bin" or ".lammpsbin" suffix described below in an -MPI-IO dump file; again this file will be written in parallel and have -the same binary format as if it were written without MPI-IO. +---------- -If the filename ends with ".bin" or ".lammpsbin", the dump file (or -files, if "\*" or "%" is also used) is written in binary format. A -binary dump file will be about the same size as a text version, but will -typically write out much faster. Of course, when post-processing, you -will need to convert it back to text format (see the :ref:`binary2txt -tool `) or write your own code to read the binary file. The -format of the binary file can be understood by looking at the -:file:`tools/binary2txt.cpp` file. This option is only available for -the *atom* and *custom* styles. +Compression of dump file data: + +If the specified filename ends with ".bin" or ".lammpsbin", the dump +file (or files, if "\*" or "%" is also used) is written in binary +format. A binary dump file will be about the same size as a text +version, but will typically write out much faster. Of course, when +post-processing, you will need to convert it back to text format (see +the :ref:`binary2txt tool `) or write your own code to read +the binary file. The format of the binary file can be understood by +looking at the :file:`tools/binary2txt.cpp` file. This option is only +available for the *atom* and *custom* styles. If the filename ends with ".gz", the dump file (or files, if "\*" or "%" is also used) is written in gzipped format. A gzipped dump file will be @@ -592,19 +654,40 @@ about :math:`3\times` smaller than the text version, but will also take longer to write. This option is not available for the *dcd* and *xtc* styles. +Note that styles that end with *gz* are identical in command syntax to +the corresponding styles without "gz", however, they generate +compressed files using the zlib library. Thus the filename suffix +".gz" is mandatory. This is an alternative approach to writing +compressed files via a pipe, as done by the regular dump styles, which +may be required on clusters where the interface to the high-speed +network disallows using the fork() library call (which is needed for a +pipe). For the remainder of this page, you should thus consider the +*atom* and *atom/gz* styles (etc.) to be inter-changeable, with the +exception of the required filename suffix. + +Similarly, styles that end with *zstd* are identical to the gz styles, +but use the Zstd compression library instead and require a ".zst" +suffix. See the :doc:`dump_modify ` page for details on +how to control the compression level in both variants. + ---------- -Note that in the discussion which follows, for styles which can -reference values from a compute or fix or custom atom property, like the -*custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i` -can be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the number of columns in the array, then an -asterisk with no numeric values means all column indices from 1 to -:math:`N`. A leading asterisk means all indices from 1 to n -(inclusive). A trailing asterisk means all indices from m to :math:`N` -(inclusive). A middle asterisk means all indices from m to n -(inclusive). +Arguments for different styles: + +The sections below describe per-atom, local, and per grid cell +attributes which can be used as arguments to the various styles. + +Note that in the discussion below, for styles which can reference +values from a compute or fix or custom atom property, like the +*custom*\ , *cfg*\ , *grid* or *local* styles, the bracketed index +:math:`i` can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or +"\*n" or "m\*" or "m\*n". If :math:`N` is the number of columns in +the array, then an asterisk with no numeric values means all column +indices from 1 to :math:`N`. A leading asterisk means all indices +from 1 to n (inclusive). A trailing asterisk means all indices from m +to :math:`N` (inclusive). A middle asterisk means all indices from m +to n (inclusive). Using a wildcard is the same as if the individual columns of the array had been listed one by one. For example, these two dump commands are @@ -620,63 +703,7 @@ command creates a per-atom array with six columns: ---------- -This section explains the local attributes that can be specified as -part of the *local* style. - -The *index* attribute can be used to generate an index number from 1 -to :math:`N` for each line written into the dump file, where :math:`N` is the -total number of local datums from all processors, or lines of output that -will appear in the snapshot. Note that because data from different -processors depend on what atoms they currently own, and atoms migrate -between processor, there is no guarantee that the same index will be -used for the same info (e.g., a particular bond) in successive snapshots. - -The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays -calculated by a :doc:`compute ` to be output. The ID in the -attribute should be replaced by the actual ID of the compute that has -been defined previously in the input script. See the -:doc:`compute ` command for details. There are computes for -calculating local information such as indices, types, and energies for -bonds and angles. - -Note that computes which calculate global or per-atom quantities, as -opposed to local quantities, cannot be output in a dump local command. -Instead, global quantities can be output by the :doc:`thermo_style -custom ` command, and per-atom quantities can be output -by the dump custom command. - -If *c_ID* is used as a attribute, then the local vector calculated by -the compute is printed. If *c_ID[i]* is used, then :math:`i` must be in the -range from :math:`1-M`, which will print the Ith column of the local array -with :math:`M` columns calculated by the compute. See the discussion above -for how :math:`i` can be specified with a wildcard asterisk to effectively -specify multiple values. - -The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays -calculated by a :doc:`fix ` to be output. The ID in the attribute -should be replaced by the actual ID of the fix that has been defined -previously in the input script. - -If *f_ID* is used as a attribute, then the local vector calculated by -the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the -range :math:`1`--:math:`M`, which will print the :math:`i`\ th column of the -local with :math:`M` columns calculated by the fix. See the discussion above -for how :math:`i` can be specified with a wildcard asterisk to effectively -specify multiple values. - -Here is an example of how to dump bond info for a system, including -the distance and energy of each bond: - -.. code-block:: LAMMPS - - compute 1 all property/local batom1 batom2 btype - compute 2 all bond/local dist eng - dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] - ----------- - -This section explains the atom attributes that can be specified as -part of the *custom* and *cfg* styles. +Per-atom attributes used as arguments to the *custom* and *cfg* styles: The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. @@ -811,6 +838,97 @@ which could then be output into dump files. ---------- +Attributes used as arguments to the *local* style: + +The *index* attribute can be used to generate an index number from 1 +to N for each line written into the dump file, where N is the total +number of local datums from all processors, or lines of output that +will appear in the snapshot. Note that because data from different +processors depend on what atoms they currently own, and atoms migrate +between processor, there is no guarantee that the same index will be +used for the same info (e.g. a particular bond) in successive +snapshots. + +The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays +calculated by a :doc:`compute ` to be output. The ID in the +attribute should be replaced by the actual ID of the compute that has +been defined previously in the input script. See the +:doc:`compute ` command for details. There are computes for +calculating local information such as indices, types, and energies for +bonds and angles. + +Note that computes which calculate global or per-atom quantities, as +opposed to local quantities, cannot be output in a dump local command. +Instead, global quantities can be output by the :doc:`thermo_style +custom ` command, and per-atom quantities can be output +by the dump custom command. + +If *c_ID* is used as a attribute, then the local vector calculated by +the compute is printed. If *c_ID[I]* is used, then I must be in the +range from 1-M, which will print the Ith column of the local array +with M columns calculated by the compute. See the discussion above +for how I can be specified with a wildcard asterisk to effectively +specify multiple values. + +The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays +calculated by a :doc:`fix ` to be output. The ID in the attribute +should be replaced by the actual ID of the fix that has been defined +previously in the input script. + +If *f_ID* is used as a attribute, then the local vector calculated by +the fix is printed. If *f_ID[I]* is used, then I must be in the +range from 1-M, which will print the Ith column of the local with M +columns calculated by the fix. See the discussion above for how I can +be specified with a wildcard asterisk to effectively specify multiple +values. + +Here is an example of how to dump bond info for a system, including +the distance and energy of each bond: + +.. code-block:: LAMMPS + + compute 1 all property/local batom1 batom2 btype + compute 2 all bond/local dist eng + dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] + +---------- + +Attributes used as arguments to the *grid* and *grid/vtk* styles: + +The attributes that begin with *c_ID* and *f_ID* both take +colon-separated fields *gname* and *dname*. These refer to a grid +name and data field name which is defined by the compute or fix. Note +that a compute or fix can define one or more grids (of different +sizes) and one or more data fields for each of those grids. The sizes +of all grids output in a single dump grid command must be the same. + +The *c_ID:gname:dname* and *c_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`compute ` to +be output. The ID in the attribute should be replaced by the actual +ID of the compute that has been defined previously in the input +script. + +If *c_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the compute is printed. If *c_ID:gname:dname[I]* is +used, then I must be in the range from 1-M, which will print the Ith +column of the per-grid array with M columns calculated by the compute. +See the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +The *f_ID:gname:dname* and *f_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`fix ` to be +output. The ID in the attribute should be replaced by the actual ID +of the fix that has been defined previously in the input script. + +If *f_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the fix is printed. If *f_ID:gname:dname[I]* is used, +then I must be in the range from 1-M, which will print the Ith column +of the per-grid with M columns calculated by the fix. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +---------- + Restrictions """""""""""" @@ -819,9 +937,9 @@ To write gzipped dump files, you must either compile LAMMPS with the See the :doc:`Build settings ` page for details. While a dump command is active (i.e., has not been stopped by using -the :doc:`undump command `), no commands may be used that will change -the timestep (e.g., :doc:`reset_timestep `). LAMMPS -will terminate with an error otherwise. +the :doc:`undump command `), no commands may be used that will +change the timestep (e.g., :doc:`reset_timestep `). +LAMMPS will terminate with an error otherwise. The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of the COMPRESS package. They are only enabled if LAMMPS was built with diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index c9e838b7cf..fe13e9e5a4 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -24,7 +24,7 @@ Syntax * color = atom attribute that determines color of each atom * diameter = atom attribute that determines size of each atom * zero or more keyword/value pairs may be appended -* keyword = *atom* or *adiam* or *bond* or *line* or *tri* or *body* or *fix* or *size* or *view* or *center* or *up* or *zoom* or *box* or *axes* or *subbox* or *shiny* or *ssao* +* keyword = *atom* or *adiam* or *bond* or *grid* or *line* or *tri* or *body* or *fix* or *size* or *view* or *center* or *up* or *zoom* or *box* or *axes* or *subbox* or *shiny* or *ssao* .. parsed-literal:: @@ -34,6 +34,14 @@ Syntax color = *atom* or *type* or *none* width = number or *atom* or *type* or *none* number = numeric value for bond width (distance units) + *grid* = per-grid value to use when coloring each grid cell + per-grid value = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID *line* = color width color = *type* width = numeric value for line width (distance units) @@ -95,7 +103,7 @@ Syntax dump_modify dump-ID keyword values ... * these keywords apply only to the *image* and *movie* styles and are documented on this page -* keyword = *acolor* or *adiam* or *amap* or *backcolor* or *bcolor* or *bdiam* or *boxcolor* or *color* or *bitrate* or *framerate* +* keyword = *acolor* or *adiam* or *amap* or *gmap* or *backcolor* or *bcolor* or *bdiam* or *bitrate* or *boxcolor* or *color* or *framerate* or *gmap* * see the :doc:`dump modify ` doc page for more general keywords .. parsed-literal:: @@ -134,15 +142,16 @@ Syntax *bdiam* args = type diam type = bond type or range of types (see below) diam = diameter of bonds of that type (distance units) + *bitrate* arg = rate + rate = target bitrate for movie in kbps *boxcolor* arg = color color = name of color for simulation box lines and processor sub-domain lines *color* args = name R G B name = name of color R,G,B = red/green/blue numeric values from 0.0 to 1.0 - *bitrate* arg = rate - rate = target bitrate for movie in kbps *framerate* arg = fps fps = frames per second for movie + *gmap* args = identical to *amap* args Examples """""""" @@ -214,7 +223,7 @@ Similarly, the format of the resulting movie is chosen with the and thus details have to be looked up in the `FFmpeg documentation `_. Typical examples are: .avi, .mpg, .m4v, .mp4, .mkv, .flv, .mov, .gif Additional settings of the movie -compression like bitrate and framerate can be set using the +compression like *bitrate* and *framerate* can be set using the dump_modify command as described below. To write out JPEG and PNG format files, you must build LAMMPS with @@ -300,13 +309,13 @@ settings, they are interpreted in the following way. If "vx", for example, is used as the *color* setting, then the color of the atom will depend on the x-component of its velocity. The association of a per-atom value with a specific color is determined by -a "color map", which can be specified via the dump_modify command, as -described below. The basic idea is that the atom-attribute will be -within a range of values, and every value within the range is mapped -to a specific color. Depending on how the color map is defined, that -mapping can take place via interpolation so that a value of -3.2 is -halfway between "red" and "blue", or discretely so that the value of --3.2 is "orange". +a "color map", which can be specified via the dump_modify amap +command, as described below. The basic idea is that the +atom-attribute will be within a range of values, and every value +within the range is mapped to a specific color. Depending on how the +color map is defined, that mapping can take place via interpolation so +that a value of -3.2 is halfway between "red" and "blue", or +discretely so that the value of -3.2 is "orange". If "vx", for example, is used as the *diameter* setting, then the atom will be rendered using the x-component of its velocity as the @@ -612,8 +621,8 @@ MPEG or other movie file you can use: .. code-block:: bash - % convert *.jpg foo.gif - % convert -loop 1 *.ppm foo.mpg + convert *.jpg foo.gif + convert -loop 1 *.ppm foo.mpg Animated GIF files from ImageMagick are not optimized. You can use a program like gifsicle to optimize and thus massively shrink them. @@ -659,8 +668,8 @@ Play the movie: .. code-block:: bash - % mplayer foo.mpg - % ffplay bar.avi + mplayer foo.mpg + ffplay bar.avi * c) Use the `Pizza.py `_ `animate tool `_, @@ -670,7 +679,7 @@ Play the movie: a = animate("foo*.jpg") -* d) QuickTime and other Windows- or MacOS-based media players can +* d) QuickTime and other Windows- or macOS-based media players can obviously play movie files directly. Similarly for corresponding tools bundled with Linux desktop environments. However, due to licensing issues with some file formats, the formats may require installing @@ -948,6 +957,17 @@ frequently. ---------- +The *gmap* keyword can be used with the dump image command, with its +*grid* keyword, to setup a color map. The color map is used to assign +a specific RGB (red/green/blue) color value to an individual grid cell +when it is drawn, based on the grid cell value, which is a numeric +quantity specified with the *grid* keyword. + +The arguments for the *gmap* keyword are identical to those for the +*amap* keyword (for atom coloring) described above. + +---------- + Restrictions """""""""""" @@ -1031,6 +1051,7 @@ The defaults for the dump_modify keywords specific to dump image and dump movie * boxcolor = yellow * color = 140 color names are pre-defined as listed below * framerate = 24 +* gmap = min max cf 0.0 2 min blue max red ---------- diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index 52a36e1b00..b55c1d9223 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -297,6 +297,8 @@ in file tmp.times: ---------- +.. versionadded:: 7Jan2022 + The *every/time* keyword can be used with any dump style except the *dcd* and *xtc* styles. It changes the frequency of dump snapshots from being based on the current timestep to being determined by diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst index 4ec872cb89..56b5c2a162 100644 --- a/doc/src/dump_vtk.rst +++ b/doc/src/dump_vtk.rst @@ -90,8 +90,8 @@ hexahedrons in either legacy .vtk or .vtu XML format. Style *vtk* allows you to specify a list of atom attributes to be written to the dump file for each atom. The list of possible attributes -is the same as for the :doc:`dump_style custom ` command; see -its page for a listing and an explanation of each attribute. +is the same as for the :doc:`dump_style custom ` command; see its +documentation page for a listing and an explanation of each attribute. .. note:: diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst new file mode 100644 index 0000000000..fc21caec70 --- /dev/null +++ b/doc/src/fitpod_command.rst @@ -0,0 +1,745 @@ +.. index:: fitpod + +fitpod command +====================== + +Syntax +"""""" + +.. parsed-literal:: + + fitpod Ta_param.pod Ta_data.pod + +* fitpod = style name of this command +* Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs) +* Ta_data.pod = an input file that specifies DFT data used to fit a POD potential + +Examples +"""""""" + +.. code-block:: LAMMPS + + fitpod Ta_param.pod Ta_data.pod + +Description +""""""""""" +.. versionadded:: 22Dec2022 + +Fit a machine-learning interatomic potential (ML-IAP) based on proper +orthogonal descriptors (POD). Two input files are required for this +command. The first input file describes a POD potential parameter +settings, while the second input file specifies the DFT data used for +the fitting procedure. + +The table below has one-line descriptions of all the keywords that can +be used in the first input file (i.e. ``Ta_param.pod`` in the example +above): + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Default + - Type + - Description + * - species + - (none) + - STRING + - Chemical symbols for all elements in the system and have to match XYZ training files. + * - pbc + - 1 1 1 + - INT + - three integer constants specify boundary conditions + * - rin + - 1.0 + - REAL + - a real number specifies the inner cut-off radius + * - rcut + - 5.0 + - REAL + - a real number specifies the outer cut-off radius + * - bessel_polynomial_degree + - 3 + - INT + - the maximum degree of Bessel polynomials + * - inverse_polynomial_degree + - 6 + - INT + - the maximum degree of inverse radial basis functions + * - onebody + - 1 + - BOOL + - turns on/off one-body potential + * - twobody_number_radial_basis_functions + - 6 + - INT + - number of radial basis functions for two-body potential + * - threebody_number_radial_basis_functions + - 5 + - INT + - number of radial basis functions for three-body potential + * - threebody_number_angular_basis_functions + - 5 + - INT + - number of angular basis functions for three-body potential + * - fourbody_snap_twojmax + - 0 + - INT + - band limit for SNAP bispectrum components (0,2,4,6,8... allowed) + * - fourbody_snap_chemflag + - 0 + - BOOL + - turns on/off the explicit multi-element variant of the SNAP bispectrum components + * - quadratic_pod_potential + - 0 + - BOOL + - turns on/off quadratic POD potential + +All keywords except *species* have default values. If a keyword is not +set in the input file, its default value is used. The next table +describes all keywords that can be used in the second input file +(i.e. ``Ta_data.pod`` in the example above): + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Default + - Type + - Description + * - file_format + - extxyz + - STRING + - only the extended xyz format (extxyz) is currently supported + * - file_extension + - xyz + - STRING + - extension of the data files + * - path_to_training_data_set + - (none) + - STRING + - specifies the path to training data files in double quotes + * - path_to_test_data_set + - "" + - STRING + - specifies the path to test data files in double quotes + * - fraction_training_data_set + - 1.0 + - REAL + - a real number (<= 1.0) specifies the fraction of the training set used to fit POD + * - randomize_training_data_set + - 0 + - BOOL + - turns on/off randomization of the training set + * - fitting_weight_energy + - 100.0 + - REAL + - a real constant specifies the weight for energy in the least-squares fit + * - fitting_weight_force + - 1.0 + - REAL + - a real constant specifies the weight for force in the least-squares fit + * - fitting_regularization_parameter + - 1.0e-10 + - REAL + - a real constant specifies the regularization parameter in the least-squares fit + * - error_analysis_for_training_data_set + - 0 + - BOOL + - turns on/off error analysis for the training data set + * - error_analysis_for_test_data_set + - 0 + - BOOL + - turns on/off error analysis for the test data set + * - basename_for_output_files + - pod + - STRING + - a basename string added to the output files + * - precision_for_pod_coefficients + - 8 + - INT + - number of digits after the decimal points for numbers in the coefficient file + +All keywords except *path_to_training_data_set* have default values. If +a keyword is not set in the input file, its default value is used. After +successful training, a number of output files are produced, if enabled: + +* ``_training_errors.pod`` reports the errors in energy and forces for the training data set +* ``_training_analysis.pod`` reports detailed errors for all training configurations +* ``_test_errors.pod`` reports errors for the test data set +* ``_test_analysis.pod`` reports detailed errors for all test configurations +* ``_coefficients.pod`` contains the coefficients of the POD potential + +After training the POD potential, ``Ta_param.pod`` and ``_coefficients.pod`` +are the two files needed to use the POD potential in LAMMPS. See +:doc:`pair_style pod ` for using the POD potential. Examples +about training and using POD potentials are found in the directory +lammps/examples/PACKAGES/pod. + +Parameterized Potential Energy Surface +"""""""""""""""""""""""""""""""""""""" + +We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` +unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` +position vector and type of an atom *n* in the system, +respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} +\}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, +\boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, +Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The potential energy surface +(PES) of the system can be expressed as a many-body expansion of the +form + +.. math:: + + E(\boldsymbol R, \boldsymbol Z, \boldsymbol{\eta}, \boldsymbol{\mu}) \ = \ & \sum_{i} V^{(1)}(\boldsymbol r_i, Z_i, \boldsymbol \mu^{(1)} ) + \frac12 \sum_{i,j} V^{(2)}(\boldsymbol r_i, \boldsymbol r_j, Z_i, Z_j, \boldsymbol \eta, \boldsymbol \mu^{(2)}) \\ + & + \frac16 \sum_{i,j,k} V^{(3)}(\boldsymbol r_i, \boldsymbol r_j, \boldsymbol r_k, Z_i, Z_j, Z_k, \boldsymbol \eta, \boldsymbol \mu^{(3)}) + \ldots + +where :math:`V^{(1)}` is the one-body potential often used for +representing external field or energy of isolated elements, and the +higher-body potentials :math:`V^{(2)}, V^{(3)}, \ldots` are symmetric, +uniquely defined, and zero if two or more indices take identical values. +The superscript on each potential denotes its body order. Each *q*-body +potential :math:`V^{(q)}` depends on :math:`\boldsymbol \mu^{(q)}` which +are sets of parameters to fit the PES. Note that :math:`\boldsymbol \mu` +is a collection of all potential parameters :math:`\boldsymbol +\mu^{(1)}`, :math:`\boldsymbol \mu^{(2)}`, :math:`\boldsymbol +\mu^{(3)}`, etc, and that :math:`\boldsymbol \eta` is a set of +hyper-parameters such as inner cut-off radius :math:`r_{\rm in}` and +outer cut-off radius :math:`r_{\rm cut}`. + +Interatomic potentials rely on parameters to learn relationship between +atomic environments and interactions. Since interatomic potentials are +approximations by nature, their parameters need to be set to some +reference values or fitted against data by necessity. Typically, +potential fitting finds optimal parameters, :math:`\boldsymbol \mu^*`, +to minimize a certain loss function of the predicted quantities and +data. Since the fitted potential depends on the data set used to fit it, +different data sets will yield different optimal parameters and thus +different fitted potentials. When fitting the same functional form on +*Q* different data sets, we would obtain *Q* different optimized +potentials, :math:`E(\boldsymbol R,\boldsymbol Z, \boldsymbol \eta, +\boldsymbol \mu_q^*), 1 \le q \le Q`. Consequently, there exist many +different sets of optimized parameters for empirical interatomic +potentials. + +Instead of optimizing the potential parameters, inspired by the reduced +basis method :ref:`(Grepl) ` for parameterized partial +differential equations, we view the parameterized PES as a parametric +manifold of potential energies + +.. math:: + + \mathcal{M} = \{E(\boldsymbol R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu) \ | \ \boldsymbol \mu \in \Omega^{\boldsymbol \mu} \} + +where :math:`\Omega^{\boldsymbol \mu}` is a parameter domain in which +:math:`\boldsymbol \mu` resides. The parametric manifold +:math:`\mathcal{M}` contains potential energy surfaces for all values of +:math:`\boldsymbol \mu \in \Omega^{\boldsymbol \mu}`. Therefore, the +parametric manifold yields a much richer and more transferable atomic +representation than any particular individual PES :math:`E(\boldsymbol +R, \boldsymbol Z, \boldsymbol \eta, \boldsymbol \mu^*)`. + +We propose specific forms of the parameterized potentials for one-body, +two-body, and three-body interactions. We apply the Karhunen-Loeve +expansion to snapshots of the parameterized potentials to obtain sets of +orthogonal basis functions. These basis functions are aggregated +according to the chemical elements of atoms, thus leading to +multi-element proper orthogonal descriptors. + +Proper Orthogonal Descriptors +""""""""""""""""""""""""""""" + +Proper orthogonal descriptors are finger prints characterizing the +radial and angular distribution of a system of atoms. The detailed +mathematical definition is given in the paper by Nguyen and Rohskopf +:ref:`(Nguyen) `. + +The descriptors for the one-body interaction are used to capture energy +of isolated elements and defined as follows + +.. math:: + + D_{ip}^{(1)} = \left\{ + \begin{array}{ll} + 1, & \mbox{if } Z_i = p \\ + 0, & \mbox{if } Z_i \neq p + \end{array} + \right. + +for :math:`1 \le i \le N, 1 \le p \le N_{\rm e}`. The number of one-body +descriptors per atom is equal to the number of elements. The one-body +descriptors are independent of atom positions, but dependent on atom +types. The one-body descriptors are active only when the keyword +*onebody* is set to 1. + +We adopt the usual assumption that the direct interaction between two +atoms vanishes smoothly when their distance is greater than the outer +cutoff distance :math:`r_{\rm cut}`. Furthermore, we assume that two +atoms can not get closer than the inner cutoff distance :math:`r_{\rm +in}` due to the Pauli repulsion principle. Let :math:`r \in (r_{\rm in}, +r_{\rm cut})`, we introduce the following parameterized radial functions + +.. math:: + + \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) = \frac{\sin (\alpha \pi x) }{r - r_{\rm in}}, \qquad \varphi(r, \gamma) = \frac{1}{r^\gamma} , + +where the scaled distance function :math:`x` is defined below to enrich the two-body manifold + +.. math:: + + x(r, r_{\rm in}, r_{\rm cut}, \beta) = \frac{e^{-\beta(r - r_{\rm in})/(r_{\rm cut} - r_{\rm in})} - 1}{e^{-\beta} - 1} . + +We introduce the following function as a convex combination of the two functions + +.. math:: + + \psi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta, \gamma, \kappa) = \kappa \phi(r, r_{\rm in}, r_{\rm cut}, \alpha, \beta) + (1- \kappa) \varphi(r, \gamma) . + +We see that :math:`\psi` is a function of distance :math:`r`, cut-off +distances :math:`r_{\rm in}` and :math:`r_{\rm cut}`, and parameters +:math:`\alpha, \beta, \gamma, \kappa`. Together these parameters allow +the function :math:`\psi` to characterize a diverse spectrum of two-body +interactions within the cut-off interval :math:`(r_{\rm in}, r_{\rm +cut})`. + +Next, we introduce the following parameterized potential + +.. math:: + + W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) = f_{\rm c}(r_{ij}, \boldsymbol \eta) \psi(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}) + +where :math:`\eta_1 = r_{\rm in}, \eta_2 = r_{\rm cut}, \mu_1^{(2)} = +\alpha, \mu_2^{(2)} = \beta, \mu_3^{(2)} = \gamma`, and +:math:`\mu_4^{(2)} = \kappa`. Here the cut-off function :math:`f_{\rm +c}(r_{ij}, \boldsymbol \eta)` proposed in [refs] is used to ensure the +smooth vanishing of the potential and its derivative for :math:`r_{ij} +\ge r_{\rm cut}`: + +.. math:: + + f_{\rm c}(r_{ij}, r_{\rm in}, r_{\rm cut}) = \exp \left(1 -\frac{1}{\sqrt{\left(1 - \frac{(r-r_{\rm in})^3}{(r_{\rm cut} - r_{\rm in})^3} \right)^2 + 10^{-6}}} \right) + +Based on the parameterized potential, we form a set of snapshots as +follows. We assume that we are given :math:`N_{\rm s}` parameter tuples +:math:`\boldsymbol \mu^{(2)}_\ell, 1 \le \ell \le N_{\rm s}`. We +introduce the following set of snapshots on :math:`(r_{\rm in}, r_{\rm +cut})`: + +.. math:: + + \xi_\ell(r_{ij}, \boldsymbol \eta) = W^{(2)}(r_{ij}, \boldsymbol \eta, \boldsymbol \mu^{(2)}_\ell), \quad \ell = 1, \ldots, N_{\rm s} . + +To ensure adequate sampling of the PES for different parameters, we +choose :math:`N_{\rm s}` parameter points :math:`\boldsymbol +\mu^{(2)}_\ell = (\alpha_\ell, \beta_\ell, \gamma_\ell, \kappa_\ell), 1 +\le \ell \le N_{\rm s}` as follows. The parameters :math:`\alpha \in [1, +N_\alpha]` and :math:`\gamma \in [1, N_\gamma]` are integers, where +:math:`N_\alpha` and :math:`N_\gamma` are the highest degrees for +:math:`\alpha` and :math:`\gamma`, respectively. We next choose +:math:`N_\beta` different values of :math:`\beta` in the interval +:math:`[\beta_{\min}, \beta_{\max}]`, where :math:`\beta_{\min} = 0` and +:math:`\beta_{\max} = 4`. The parameter :math:`\kappa` can be set either +0 or 1. Hence, the total number of parameter points is :math:`N_{\rm s} += N_\alpha N_\beta + N_\gamma`. Although :math:`N_\alpha, N_\beta, +N_\gamma` can be chosen conservatively large, we find that +:math:`N_\alpha = 6, N_\beta = 3, N_\gamma = 8` are adequate for most +problems. Note that :math:`N_\alpha` and :math:`N_\gamma` correspond to +*bessel_polynomial_degree* and *inverse_polynomial_degree*, +respectively. + +We employ the Karhunen-Loeve (KL) expansion to generate an orthogonal +basis set which is known to be optimal for representation of the +snapshot family :math:`\{\xi_\ell\}_{\ell=1}^{N_{\rm s}}`. The two-body +orthogonal basis functions are computed as follows + +.. math:: + + U^{(2)}_m(r_{ij}, \boldsymbol \eta) = \sum_{\ell = 1}^{N_{\rm s}} A_{\ell m}(\boldsymbol \eta) \, \xi_\ell(r_{ij}, \boldsymbol \eta), \qquad m = 1, \ldots, N_{\rm 2b} , + +where the matrix :math:`\boldsymbol A \in \mathbb{R}^{N_{\rm s} \times +N_{\rm s}}` consists of eigenvectors of the eigenvalue problem + +.. math:: + + \boldsymbol C \boldsymbol a = \lambda \boldsymbol a + +with the entries of :math:`\boldsymbol C \in \mathbb{R}^{N_{\rm s} \times N_{\rm s}}` being given by + +.. math:: + + C_{ij} = \frac{1}{N_{\rm s}} \int_{r_{\rm in}}^{r_{\rm cut}} \xi_i(x, \boldsymbol \eta) \xi_j(x, \boldsymbol \eta) dx, \quad 1 \le i, j \le N_{\rm s} + +Note that the eigenvalues :math:`\lambda_\ell, 1 \le \ell \le N_{\rm +s}`, are ordered such that :math:`\lambda_1 \ge \lambda_2 \ge \ldots \ge +\lambda_{N_{\rm s}}`, and that the matrix :math:`\boldsymbol A` is +pe-computed and stored for any given :math:`\boldsymbol \eta`. Owing to +the rapid convergence of the KL expansion, only a small number of +orthogonal basis functions is needed to obtain accurate +approximation. The value of :math:`N_{\rm 2b}` corresponds to +*twobody_number_radial_basis_functions*. + +The two-body proper orthogonal descriptors at each atom *i* are computed +by summing the orthogonal basis functions over the neighbors of atom *i* +and numerating on the atom types as follows + +.. math:: + + D^{(2)}_{im l(p, q) }(\boldsymbol \eta) = \left\{ + \begin{array}{ll} + \displaystyle \sum_{\{j | Z_j = q\}} U^{(2)}_m(r_{ij}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ + 0, & \mbox{if } Z_i \neq p + \end{array} + \right. + +for :math:`1 \le i \le N, 1 \le m \le N_{\rm 2b}, 1 \le q, p \le N_{\rm +e}`. Here :math:`l(p,q)` is a symmetric index mapping such that + +.. math:: + + l(p,q) = \left\{ + \begin{array}{ll} + q + (p-1) N_{\rm e} - p(p-1)/2, & \mbox{if } q \ge p \\ + p + (q-1) N_{\rm e} - q(q-1)/2, & \mbox{if } q < p . + \end{array} + \right. + +The number of two-body descriptors per atom is thus :math:`N_{\rm 2b} +N_{\rm e}(N_{\rm e}+1)/2`. + +It is important to note that the orthogonal basis functions do not +depend on the atomic numbers :math:`Z_i` and :math:`Z_j`. Therefore, the +cost of evaluating the basis functions and their derivatives with +respect to :math:`r_{ij}` is independent of the number of elements +:math:`N_{\rm e}`. Consequently, even though the two-body proper +orthogonal descriptors depend on :math:`\boldsymbol Z`, their +computational complexity is independent of :math:`N_{\rm e}`. + +In order to provide proper orthogonal descriptors for three-body +interactions, we need to introduce a three-body parameterized +potential. In particular, the three-body potential is defined as a +product of radial and angular functions as follows + +.. math:: + + W^{(3)}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta, \boldsymbol \mu^{(3)}) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}) \\ + \psi(r_{ik}, r_{\rm min}, r_{\rm max}, \alpha, \beta, \gamma, \kappa) f_{\rm c}(r_{ik}, r_{\rm min}, r_{\rm max}) \\ + \cos (\sigma \theta_{ijk} + \zeta) + +where :math:`\sigma` is the periodic multiplicity, :math:`\zeta` is the +equilibrium angle, :math:`\boldsymbol \mu^{(3)} = (\alpha, \beta, +\gamma, \kappa, \sigma, \zeta)`. The three-body potential provides an +angular fingerprint of the atomic environment through the bond angles +:math:`\theta_{ijk}` formed with each pair of neighbors :math:`j` and +:math:`k`. Compared to the two-body potential, the three-body potential +has two extra parameters :math:`(\sigma, \zeta)` associated with the +angular component. + +Let :math:`\boldsymbol \varrho = (\alpha, \beta, \gamma, \kappa)`. We +assume that we are given :math:`L_{\rm r}` parameter tuples +:math:`\boldsymbol \varrho_\ell, 1 \le \ell \le L_{\rm r}`. We +introduce the following set of snapshots on :math:`(r_{\min}, +r_{\max})`: + +.. math:: + + \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ) = \psi(r_{ij}, r_{\rm min}, r_{\rm max}, \boldsymbol \varrho_\ell) f_{\rm c}(r_{ij}, r_{\rm min}, r_{\rm max}), \quad 1 \le \ell \le L_{\rm r} . + +We apply the Karhunen-Loeve (KL) expansion to this set of snapshots to +obtain orthogonal basis functions as follows + +.. math:: + + U^{r}_m(r_{ij}, r_{\rm min}, r_{\rm max} ) = \sum_{\ell = 1}^{L_{\rm r}} A_{\ell m} \, \zeta_\ell(r_{ij}, r_{\rm min}, r_{\rm max} ), \qquad m = 1, \ldots, N_{\rm r} , + +where the matrix :math:`\boldsymbol A \in \mathbb{R}^{L_{\rm r} \times L_{\rm r}}` consists +of eigenvectors of the eigenvalue problem. For the parameterized angular function, +we consider angular basis functions + +.. math:: + + U^{a}_n(\theta_{ijk}) = \cos ((n-1) \theta_{ijk}), \qquad n = 1,\ldots, N_{\rm a}, + +where :math:`N_{\rm a}` is the number of angular basis functions. The orthogonal +basis functions for the parameterized potential are computed as follows + +.. math:: + + U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta) = U^{r}_m(r_{ij}, \boldsymbol \eta) U^{r}_m(r_{ik}, \boldsymbol \eta) U^{a}_n(\theta_{ijk}), + +for :math:`1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}`. The number of three-body +orthogonal basis functions is equal to :math:`N_{\rm 3b} = N_{\rm r} N_{\rm a}` and +independent of the number of elements. The value of :math:`N_{\rm r}` corresponds to +*threebody_number_radial_basis_functions*, while that of :math:`N_{\rm a}` to +*threebody_number_angular_basis_functions*. + +The three-body proper orthogonal descriptors at each atom *i* +are obtained by summing over the neighbors *j* and *k* of atom *i* as + +.. math:: + + D^{(3)}_{imn \ell(p, q, s)}(\boldsymbol \eta) = \left\{ + \begin{array}{ll} + \displaystyle \sum_{\{j | Z_j = q\}} \sum_{\{k | Z_k = s\}} U^{(3)}_{mn}(r_{ij}, r_{ik}, \theta_{ijk}, \boldsymbol \eta), & \mbox{if } Z_i = p \\ + 0, & \mbox{if } Z_i \neq p + \end{array} + \right. + +for :math:`1 \le i \le N, 1 \le m \le N_{\rm r}, 1 \le n \le N_{\rm a}, 1 \le q, p, s \le N_{\rm e}`, +where + +.. math:: + + \ell(p,q,s) = \left\{ + \begin{array}{ll} + s + (q-1) N_{\rm e} - q(q-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2 , & \mbox{if } s \ge q \\ + q + (s-1) N_{\rm e} - s(s-1)/2 + (p-1)N_{\rm e}(1+N_{\rm e})/2, & \mbox{if } s < q . + \end{array} + \right. + +The number of three-body descriptors per atom is thus :math:`N_{\rm 3b} N_{\rm e}^2(N_{\rm e}+1)/2`. +While the number of three-body PODs is cubic function of the number of elements, +the computational complexity of the three-body PODs is independent of the number of elements. + +Four-Body SNAP Descriptors +"""""""""""""""""""""""""" + +In addition to the proper orthogonal descriptors described above, we also employ +the spectral neighbor analysis potential (SNAP) descriptors. SNAP uses bispectrum components +to characterize the local neighborhood of each atom in a very general way. The mathematical definition +of the bispectrum calculation and its derivatives w.r.t. atom positions is described in +:doc:`compute snap `. In SNAP, the +total energy is decomposed into a sum over atom energies. The energy of +atom *i* is expressed as a weighted sum over bispectrum components. + +.. math:: + + E_i^{\rm SNAP} = \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)} + + +where the SNAP descriptors are related to the bispectrum components by + +.. math:: + + D^{(4)}_{ikp} = \left\{ + \begin{array}{ll} + \displaystyle B_{ik}, & \mbox{if } Z_i = p \\ + 0, & \mbox{if } Z_i \neq p + \end{array} + \right. + +Here :math:`B_{ik}` is the *k*\ -th bispectrum component of atom *i*. The number of +bispectrum components :math:`N_{\rm 4b}` depends on the value of *fourbody_snap_twojmax* :math:`= 2 J_{\rm max}` +and *fourbody_snap_chemflag*. If *fourbody_snap_chemflag* = 0 +then :math:`N_{\rm 4b} = (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. +If *fourbody_snap_chemflag* = 1 then :math:`N_{\rm 4b} = N_{\rm e}^3 (J_{\rm max}+1)(J_{\rm max}+2)(J_{\rm max}+1.5)/3`. +The bispectrum calculation is described in more detail in :doc:`compute sna/atom `. + +Linear Proper Orthogonal Descriptor Potentials +"""""""""""""""""""""""""""""""""""""""""""""" + +The proper orthogonal descriptors and SNAP descriptors are used to define the atomic energies +in the following expansion + +.. math:: + + E_{i}(\boldsymbol \eta) = \sum_{p=1}^{N_{\rm e}} c^{(1)}_p D^{(1)}_{ip} + \sum_{m=1}^{N_{\rm 2b}} \sum_{l=1}^{N_{\rm e}(N_{\rm e}+1)/2} c^{(2)}_{ml} D^{(2)}_{iml}(\boldsymbol \eta) + \sum_{m=1}^{N_{\rm r}} \sum_{n=1}^{N_{\rm a}} \sum_{\ell=1}^{N_{\rm e}^2(N_{\rm e}+1)/2} c^{(3)}_{mn\ell} D^{(3)}_{imn\ell}(\boldsymbol \eta) + \sum_{k=1}^{N_{\rm 4b}} \sum_{p=1}^{N_{\rm e}} c_{kp}^{(4)} D_{ikp}^{(4)}(\boldsymbol \eta), + +where :math:`D^{(1)}_{ip}, D^{(2)}_{iml}, D^{(3)}_{imn\ell}, D^{(4)}_{ikp}` are the one-body, two-body, three-body, four-body descriptors, +respectively, and :math:`c^{(1)}_p, c^{(2)}_{ml}, c^{(3)}_{mn\ell}, c^{(4)}_{kp}` are their respective expansion +coefficients. In a more compact notation that implies summation over descriptor indices +the atomic energies can be written as + +.. math:: + + E_i(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m D^{(1)}_{im} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_k D^{(2)}_{im} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m D^{(3)}_{im} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m D^{(4)}_{im} + +where :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2`, +:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2`, and +:math:`N_{\rm d}^{(4)} = N_{\rm 4b} N_{\rm e}` are +the number of two-body, three-body, and four-body descriptors, respectively. + +The potential energy is then obtained by summing local atomic energies :math:`E_i` +for all atoms :math:`i` in the system + +.. math:: + + E(\boldsymbol \eta) = \sum_{i}^N E_{i}(\boldsymbol \eta) + +Because the descriptors are one-body, two-body, and three-body terms, +the resulting POD potential is a three-body PES. We can express the potential +energy as a linear combination of the global descriptors as follows + +.. math:: + + E(\boldsymbol \eta) = \sum_{m=1}^{N_{\rm e}} c^{(1)}_m d^{(1)}_{m} + \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m d^{(2)}_{m} + \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m d^{(3)}_{m} + \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m d^{(4)}_{m} + +where the global descriptors are given by + +.. math:: + + d_{m}^{(1)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(1)}(\boldsymbol \eta), \quad d_{m}^{(2)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(2)}(\boldsymbol \eta), \quad d_{m}^{(3)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(3)}(\boldsymbol \eta), \quad d_{m}^{(4)}(\boldsymbol \eta) = \sum_{i=1}^N D_{im}^{(4)}(\boldsymbol \eta) + +Hence, we obtain the atomic forces as + +.. math:: + + \boldsymbol F = -\nabla E(\boldsymbol \eta) = - \sum_{m=1}^{N_{\rm d}^{(2)}} c^{(2)}_m \nabla d_m^{(2)} - \sum_{m=1}^{N_{\rm d}^{(3)}} c^{(3)}_m \nabla d_m^{(3)} - \sum_{m=1}^{N_{\rm d}^{(4)}} c^{(4)}_m \nabla d_m^{(4)} + +where :math:`\nabla d_m^{(2)}`, :math:`\nabla d_m^{(3)}` and :math:`\nabla d_m^{(4)}` are derivatives of the two-body +three-body, and four-body global descriptors with respect to atom positions, respectively. +Note that since the first-body global descriptors are constant, their derivatives are zero. + +Quadratic Proper Orthogonal Descriptor Potentials +""""""""""""""""""""""""""""""""""""""""""""""""" + +We recall two-body PODs :math:`D^{(2)}_{ik}, 1 \le k \le N_{\rm d}^{(2)}`, +and three-body PODs :math:`D^{(3)}_{im}, 1 \le m \le N_{\rm d}^{(3)}`, +with :math:`N_{\rm d}^{(2)} = N_{\rm 2b} N_{\rm e} (N_{\rm e}+1)/2` and +:math:`N_{\rm d}^{(3)} = N_{\rm 3b} N_{\rm e}^2 (N_{\rm e}+1)/2` being +the number of descriptors per atom for the two-body PODs and three-body PODs, +respectively. We employ them to define a new set of atomic descriptors as follows + +.. math:: + + D^{(2*3)}_{ikm} = \frac{1}{2N}\left( D^{(2)}_{ik} \sum_{j=1}^N D^{(3)}_{jm} + D^{(3)}_{im} \sum_{j=1}^N D^{(2)}_{jk} \right) + +for :math:`1 \le i \le N, 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. +The new descriptors are four-body because they involve central atom :math:`i` together +with three neighbors :math:`j, k` and :math:`l`. The total number of new descriptors per atom is equal to + +.. math:: + + N_{\rm d}^{(2*3)} = N_{\rm d}^{(2)} * N_{\rm d}^{(3)} = N_{\rm 2b} N_{\rm 3b} N_{\rm e}^3 (N_{\rm e}+1)^2/4 . + +The new global descriptors are calculated as + +.. math:: + + d^{(2*3)}_{km} = \sum_{i=1}^N D^{(2*3)}_{ikm} = \left( \sum_{i=1}^N D^{(2)}_{ik} \right) \left( \sum_{i=1}^N D^{(3)}_{im} \right) = d^{(2)}_{k} d^{(3)}_m, + +for :math:`1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)}`. Hence, the gradient +of the new global descriptors with respect to atom positions is calculated as + +.. math:: + + \nabla d^{(2*3)}_{km} = d^{(3)}_m \nabla d^{(2)}_{k} + d^{(2)}_{k} \nabla d^{(3)}_m, \quad 1 \le k \le N_{\rm d}^{(2)}, 1 \le m \le N_{\rm d}^{(3)} . + +The quadratic POD potential is defined as a linear combination of the +original and new global descriptors as follows + +.. math:: + + E^{(2*3)} = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d^{(2*3)}_{km} . + +It thus follows that + +.. math:: + + E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \left( \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)} \right) d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} \left( \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)} \right) d_m^{(3)} , + +which is simplified to + +.. math:: + + E^{(2*3)} = 0.5 \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b_k^{(2)} d_k^{(2)} + 0.5 \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b_m^{(3)} d_m^{(3)} + +where + +.. math:: + + b_k^{(2)} & = \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} d_m^{(3)}, \quad k = 1,\ldots, N_{\rm 2d}^{(2*3)}, \\ + b_m^{(3)} & = \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} c^{(2*3)}_{km} d_k^{(2)}, \quad m = 1,\ldots, N_{\rm 3d}^{(2*3)} . + +The quadratic POD potential results in the following atomic forces + +.. math:: + + \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} c^{(2*3)}_{km} \nabla d^{(2*3)}_{km} . + +It can be shown that + +.. math:: + + \boldsymbol F^{(2*3)} = - \sum_{k=1}^{N_{\rm 2d}^{(2*3)}} b^{(2)}_k \nabla d_k^{(2)} - \sum_{m=1}^{N_{\rm 3d}^{(2*3)}} b^{(3)}_m \nabla d_m^{(3)} . + +The calculation of the atomic forces for the quadratic POD potential +only requires the extra calculation of :math:`b_k^{(2)}` and :math:`b_m^{(3)}` which can be negligible. +As a result, the quadratic POD potential does not increase the computational complexity. + + +Training +"""""""" + +POD potentials are trained using the least-squares regression against +density functional theory (DFT) data. Let :math:`J` be the number of +training configurations, with :math:`N_j` being the number of atoms in +the j-th configuration. Let :math:`\{E^{\star}_j\}_{j=1}^{J}` and +:math:`\{\boldsymbol F^{\star}_j\}_{j=1}^{J}` be the DFT energies and +forces for :math:`J` configurations. Next, we calculate the global +descriptors and their derivatives for all training configurations. Let +:math:`d_{jm}, 1 \le m \le M`, be the global descriptors associated with +the j-th configuration, where :math:`M` is the number of global +descriptors. We then form a matrix :math:`\boldsymbol A \in +\mathbb{R}^{J \times M}` with entries :math:`A_{jm} = d_{jm}/ N_j` for +:math:`j=1,\ldots,J` and :math:`m=1,\ldots,M`. Moreover, we form a +matrix :math:`\boldsymbol B \in \mathbb{R}^{\mathcal{N} \times M}` by +stacking the derivatives of the global descriptors for all training +configurations from top to bottom, where :math:`\mathcal{N} = +3\sum_{j=1}^{J} N_j`. + +The coefficient vector :math:`\boldsymbol c` of the POD potential is +found by solving the following least-squares problem + +.. math:: + + {\min}_{\boldsymbol c \in \mathbb{R}^{M}} \ w_E \|\boldsymbol A(\boldsymbol \eta) \boldsymbol c - \bar{\boldsymbol E}^{\star} \|^2 + w_F \|\boldsymbol B(\boldsymbol \eta) \boldsymbol c + \boldsymbol F^{\star} \|^2 + w_R \|\boldsymbol c \|^2, + +where :math:`w_E` and :math:`w_F` are weights for the energy +(*fitting_weight_energy*) and force (*fitting_weight_force*), +respectively; and :math:`w_R` is the regularization parameter (*fitting_regularization_parameter*). Here :math:`\bar{\boldsymbol E}^{\star} \in +\mathbb{R}^{J}` is a vector of with entries :math:`\bar{E}^{\star}_j = +E^{\star}_j/N_j` and :math:`\boldsymbol F^{\star}` is a vector of +:math:`\mathcal{N}` entries obtained by stacking :math:`\{\boldsymbol +F^{\star}_j\}_{j=1}^{J}` from top to bottom. + +The training procedure is the same for both the linear and quadratic POD +potentials. However, since the quadratic POD potential has a +significantly larger number of the global descriptors, it is more +expensive to train the linear POD potential. This is because the +training of the quadratic POD potential still requires us to calculate +and store the quadratic global descriptors and their +gradient. Furthermore, the quadratic POD potential may require more +training data in order to prevent over-fitting. In order to reduce the +computational cost of fitting the quadratic POD potential and avoid +over-fitting, we can use subsets of two-body and three-body PODs for +constructing the new descriptors. + + +Restrictions +"""""""""""" + +This command is part of the ML-POD package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style pod ` + +Default +""""""" + +The keyword defaults are also given in the description of the input files. + +---------- + +.. _Grepl20072: + +**(Grepl)** Grepl, Maday, Nguyen, and Patera, ESAIM: Mathematical Modelling and Numerical Analysis 41(3), 575-605, (2007). + +.. _Nguyen20222: + +**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/doc/src/fix.rst b/doc/src/fix.rst index b87a151061..d524b06551 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -77,26 +77,31 @@ for individual fixes for info on which ones can be restarted. ---------- -Some fixes calculate one of three styles of quantities: global, -per-atom, or local, which can be used by other commands or output as -described below. A global quantity is one or more system-wide values -(e.g., the energy of a wall interacting with particles). A per-atom -quantity is one or more values per atom (e.g., the displacement vector -for each atom since time 0). Per-atom values are set to 0.0 for atoms -not in the specified fix group. Local quantities are calculated by -each processor based on the atoms it owns, but there may be zero or -more per atoms. +Some fixes calculate one or more of four styles of quantities: global, +per-atom, local, or per-grid, which can be used by other commands or +output as described below. A global quantity is one or more +system-wide values, e.g. the energy of a wall interacting with +particles. A per-atom quantity is one or more values per atom, +e.g. the displacement vector for each atom since time 0. Per-atom +values are set to 0.0 for atoms not in the specified fix group. Local +quantities are calculated by each processor based on the atoms it +owns, but there may be zero or more per atoms. Per-grid quantities +are calculated on a regular 2d or 3d grid which overlays a 2d or 3d +simulation domain. The grid points and the data they store are +distributed across processors; each processor owns the grid points +which fall within its sub-domain. -Note that a single fix can produce either global or per-atom or local -quantities (or none at all), but not both global and per-atom. It can -produce local quantities in tandem with global or per-atom quantities. -The fix page will explain. +Note that a single fix typically produces either global or per-atom or +local or per-grid values (or none at all). It does not produce both +global and per-atom. It can produce local or per-grid values in +tandem with global or per-atom values. The fix doc page will explain +the details. -Global, per-atom, and local quantities each come in three kinds: a -single scalar value, a vector of values, or a 2d array of values. The -doc page for each fix describes the style and kind of values it -produces (e.g., a per-atom vector). Some fixes produce more than one -kind of a single style (e.g., a global scalar and a global vector). +Global, per-atom, local, and per-grid quantities come in three kinds: +a single scalar value, a vector of values, or a 2d array of values. +The doc page for each fix describes the style and kind of values it +produces, e.g. a per-atom vector. Some fixes produce more than one +kind of a single style, e.g. a global scalar and a global vector. When a fix quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -185,6 +190,7 @@ accelerated styles exist. * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations * :doc:`ave/correlate/long ` - alternative to :doc:`ave/correlate ` that allows efficient calculation over long time windows +* :doc:`ave/grid ` - compute per-grid time-averaged quantities * :doc:`ave/histo ` - compute/output time-averaged histograms * :doc:`ave/histo/weight ` - weighted version of fix ave/histo * :doc:`ave/time ` - compute/output global time-averaged quantities @@ -216,9 +222,9 @@ accelerated styles exist. * :doc:`edpd/source ` - add heat source to eDPD simulations * :doc:`efield ` - impose electric field on system * :doc:`ehex ` - enhanced heat exchange algorithm -* :doc:`electrode/conp ` - impose electric potential -* :doc:`electrode/conq ` - impose total electric charge -* :doc:`electrode/thermo ` - apply thermo-potentiostat +* :doc:`electrode/conp ` - impose electric potential +* :doc:`electrode/conq ` - impose total electric charge +* :doc:`electrode/thermo ` - apply thermo-potentiostat * :doc:`electron/stopping ` - electronic stopping power as a friction force * :doc:`electron/stopping/fit ` - electronic stopping power as a friction force * :doc:`enforce2d ` - zero out *z*-dimension velocity and force @@ -361,6 +367,7 @@ accelerated styles exist. * :doc:`saed/vtk ` - time-average the intensities from :doc:`compute saed ` * :doc:`setforce ` - set the force on each atom * :doc:`setforce/spin ` - set magnetic precession vectors on each atom +* :doc:`sgcmc ` - fix for hybrid semi-grand canonical MD/MC simulations * :doc:`shake ` - SHAKE constraints on bonds and/or angles * :doc:`shardlow ` - integration of DPD equations of motion using the Shardlow splitting * :doc:`smd ` - applied a steered MD force to a group diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 18caa3d54f..a3e851faf0 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -120,7 +120,7 @@ The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay ` is used, *pstyle* should be a sub-style name. If there are multiple sub-styles using the same pair style, then *pstyle* should be specified -as "style:N", where :math:`N` is which instance of the pair style you wish to +as "style:N", where *N* is which instance of the pair style you wish to adapt (e.g., the first or second). For example, *pstyle* could be specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2". The *pparam* argument is the name of the parameter to change. This is the diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index 0deda8a5f5..ffd14ebb0f 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -44,55 +44,55 @@ Examples Description """"""""""" -This fix performs Monte Carlo swaps of atoms of one given atom type -with atoms of the other given atom types. The specified :math:`T` is used in -the Metropolis criterion dictating swap probabilities. +This fix performs Monte Carlo swaps of atoms of one given atom type with +atoms of the other given atom types. The specified scaling temperature +*T* is used in the Metropolis criterion dictating swap probabilities. -Perform :math:`X` swaps of atoms of one type with atoms of another type +Perform *X* swaps of atoms of one type with atoms of another type according to a Monte Carlo probability. Swap candidates must be in the fix group, must be in the region (if specified), and must be of one of -the listed types. Swaps are attempted between candidates that are -chosen randomly with equal probability among the candidate -atoms. Swaps are not attempted between atoms of the same type since -nothing would happen. +the listed types. Swaps are attempted between candidates that are chosen +randomly with equal probability among the candidate atoms. Swaps are not +attempted between atoms of the same type since nothing would happen. All atoms in the simulation domain can be moved using regular time integration displacements (e.g., via :doc:`fix nvt `), resulting -in a hybrid MC+MD simulation. A smaller-than-usual timestep size may -be needed when running such a hybrid simulation, especially if the -swapped atoms are not well equilibrated. +in a hybrid MC+MD simulation. A smaller-than-usual timestep size may be +needed when running such a hybrid simulation, especially if the swapped +atoms are not well equilibrated. The *types* keyword is required. At least two atom types must be -specified. +specified. If not using *semi-grand*, exactly two atom types are +required. The *ke* keyword can be set to *no* to turn off kinetic energy conservation for swaps. The default is *yes*, which means that swapped atoms have their velocities scaled by the ratio of the masses of the -swapped atom types. This ensures that the kinetic energy of each atom -is the same after the swap as it was before the swap, even though the -atom masses have changed. +swapped atom types. This ensures that the kinetic energy of each atom is +the same after the swap as it was before the swap, even though the atom +masses have changed. -The *semi-grand* keyword can be set to *yes* to switch to the -semi-grand canonical ensemble as discussed in :ref:`(Sadigh) -`. This means that the total number of each particle type does -not need to be conserved. The default is *no*, which means that the -only kind of swap allowed exchanges an atom of one type with an atom -of a different given type. In other words, the relative mole fractions -of the swapped atoms remains constant. Whereas in the semi-grand -canonical ensemble, the composition of the system can change. Note -that when using *semi-grand*, atoms in the fix group whose type is not -listed in the *types* keyword are ineligible for attempted -conversion. An attempt is made to switch the selected atom (if -eligible) to one of the other listed types with equal probability. -Acceptance of each attempt depends upon the Metropolis criterion. +The *semi-grand* keyword can be set to *yes* to switch to the semi-grand +canonical ensemble as discussed in :ref:`(Sadigh) `. This means +that the total number of each particle type does not need to be +conserved. The default is *no*, which means that the only kind of swap +allowed exchanges an atom of one type with an atom of a different given +type. In other words, the relative mole fractions of the swapped atoms +remains constant. Whereas in the semi-grand canonical ensemble, the +composition of the system can change. Note that when using *semi-grand*, +atoms in the fix group whose type is not listed in the *types* keyword +are ineligible for attempted conversion. An attempt is made to switch +the selected atom (if eligible) to one of the other listed types with +equal probability. Acceptance of each attempt depends upon the +Metropolis criterion. The *mu* keyword allows users to specify chemical potentials. This is required and allowed only when using *semi-grand*\ . All chemical potentials are absolute, so there is one for each swap type listed following the *types* keyword. In semi-grand canonical ensemble -simulations the chemical composition of the system is controlled by -the difference in these values. So shifting all values by a constant -amount will have no effect on the simulation. +simulations the chemical composition of the system is controlled by the +difference in these values. So shifting all values by a constant amount +will have no effect on the simulation. This command may optionally use the *region* keyword to define swap volume. The specified region must have been previously defined with a @@ -107,16 +107,16 @@ have a non-zero molecule ID, but does not check for this at the time of swapping. If not using *semi-grand* this fix checks to ensure all atoms of the -given types have the same atomic charge. LAMMPS does not enforce this -in general, but it is needed for this fix to simplify the swapping +given types have the same atomic charge. LAMMPS does not enforce this in +general, but it is needed for this fix to simplify the swapping procedure. Successful swaps will swap the atom type and charge of the swapped atoms. Conversely, when using *semi-grand*, it is assumed that -all the atom types involved in switches have the same -charge. Otherwise, charge would not be conserved. As a consequence, no -checks on atomic charges are performed, and successful switches update -the atom type but not the atom charge. While it is possible to use -*semi-grand* with groups of atoms that have different charges, these -charges will not be changed when the atom types change. +all the atom types involved in switches have the same charge. Otherwise, +charge would not be conserved. As a consequence, no checks on atomic +charges are performed, and successful switches update the atom type but +not the atom charge. While it is possible to use *semi-grand* with +groups of atoms that have different charges, these charges will not be +changed when the atom types change. Since this fix computes total potential energies before and after proposed swaps, so even complicated potential energy calculations are @@ -144,18 +144,19 @@ Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" This fix writes the state of the fix to :doc:`binary restart files -`. This includes information about the random number -generator seed, the next timestep for MC exchanges, the number of -exchange attempts and successes, etc. See the :doc:`read_restart -` command for info on how to re-specify a fix in an -input script that reads a restart file, so that the operation of the -fix continues in an uninterrupted fashion. +`. This includes information about the random number generator +seed, the next timestep for MC exchanges, the number of exchange +attempts and successes, etc. See the :doc:`read_restart ` +command for info on how to re-specify a fix in an input script that +reads a restart file, so that the operation of the fix continues in an +uninterrupted fashion. .. note:: For this to work correctly, the timestep must **not** be changed - after reading the restart with :doc:`reset_timestep `. - The fix will try to detect it and stop with an error. + after reading the restart with :doc:`reset_timestep + `. The fix will try to detect it and stop with an + error. None of the :doc:`fix_modify ` options are relevant to this fix. @@ -186,12 +187,12 @@ Related commands :doc:`fix nvt `, :doc:`neighbor `, :doc:`fix deposit `, :doc:`fix evaporate `, :doc:`delete_atoms `, :doc:`fix gcmc `, -:doc:`fix mol/swap ` +:doc:`fix mol/swap `, :doc:`fix sgcmc ` Default """"""" -The option defaults are ke = yes, semi-grand = no, mu = 0.0 for +The option defaults are *ke* = yes, *semi-grand* = no, *mu* = 0.0 for all atom types. ---------- diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 4988064766..3c358c9aa5 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -112,6 +112,17 @@ or atoms in a spatial bin. See the :doc:`compute chunk/atom page for details of how chunks can be defined and examples of how they can be used to measure properties of a system. +Note that if the :doc:`compute chunk/atom ` +command defines spatial bins, the fix ave/chunk command performs a +similar computation as the :doc:`fix ave/grid ` command. +However, the per-bin outputs from the fix ave/chunk command are +global; each processor stores a copy of the entire set of bin data. +By contrast, the :doc:`fix ave/grid ` command uses a +distributed grid where each processor owns a subset of the bins. Thus +it is more efficient to use the :doc:`fix ave/grid ` +command when the grid is large and a simulation is run on many +processors. + Note that only atoms in the specified group contribute to the summing and averaging calculations. The :doc:`compute chunk/atom ` command defines its own group as well as an @@ -141,10 +152,11 @@ quantities. :doc:`Variables ` of style *atom* are the only ones that can be used with this fix since all other styles of variable produce global quantities. -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the size of the vector (for *mode* = scalar) or the +Note that for values from a compute or fix that produces a per-atom +array (multiple values per atom), the bracketed index I can be +specified using a wildcard asterisk with the index to effectively +specify multiple values. This takes the form "\*" or "\*n" or "n\*" +or "m\*n". If :math:`N` = the size of the vector (for *mode* = scalar) or the number of columns in the array (for *mode* = vector), then an asterisk with no numeric values means all indices from 1 to :math:`N`. A leading asterisk means all indices from 1 to n (inclusive). A trailing @@ -359,6 +371,8 @@ For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the per-sample sum normalization will be the current volume at each sampling step. +---------- + The *ave* keyword determines how the per-chunk values produced every :math:`N_\text{freq}` steps are averaged with values produced on previous steps that were multiples of :math:`N_\text{freq}`, before they are accessed by @@ -385,6 +399,8 @@ of the individual chunk values on time steps 8000, 9000, and 10000. Outputs on early steps will average over less than :math:`M` values if they are not available. +---------- + The *bias* keyword specifies the ID of a temperature compute that removes a "bias" velocity from each atom, specified as *bias-ID*\ . It is only used when the *temp* value is calculated, to compute the @@ -415,6 +431,8 @@ set to the remaining degrees of freedom for the entire molecule (entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid molecule. +---------- + The *file* keyword allows a filename to be specified. Every :math:`N_\text{freq}` timesteps, a section of chunk info will be written to a text file in the following format. A line with the timestep and number of @@ -523,12 +541,14 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, -:doc:`fix ave/histo `, :doc:`fix ave/time `, -:doc:`variable `, :doc:`fix ave/correlate ` +:doc:`compute `, :doc:`fix ave/atom `, `fix +:doc:ave/histo `, :doc:`fix ave/time `, +:doc:`variable `, :doc:`fix ave/correlate +:doc:`, `fix ave/atogrid ` + Default """"""" -The option defaults are norm = all, ave = one, bias = none, no file output, and -title 1,2,3 = strings as described above. +The option defaults are norm = all, ave = one, bias = none, no file +output, and title 1,2,3 = strings as described above. diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst new file mode 100644 index 0000000000..fe22e5e7ef --- /dev/null +++ b/doc/src/fix_ave_grid.rst @@ -0,0 +1,509 @@ +.. index:: fix ave/grid + +fix ave/grid command +===================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID ave/grid Nevery Nrepeat Nfreq Nx Ny Nz value1 value2 ... keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* ave/grid = style name of this fix command +* Nevery = use input values every this many timesteps +* Nrepeat = # of times to use input values for calculating averages +* Nfreq = calculate averages every this many timesteps +* Nx, Ny, Nz = grid size in each dimension +* one or more per-atom or per-grid input values can be listed +* per-atom value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name + + .. parsed-literal:: + + vx,vy,vz,fx,fy,fz,mass = atom attribute (velocity, force component, mass) + density/number, density/mass = number or mass density (per volume) + temp = temperature + c_ID = per-atom vector calculated by a compute with ID + c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-atom vector calculated by a fix with ID + f_ID[I] = Ith column of per-atom array calculated by a fix with ID, I can include wildcard (see below) + v_name = per-atom vector calculated by an atom-style variable with name + +* per-grid value = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I] + + .. parsed-literal:: + + gname = name of grid defined by compute or fix + dname = name of data field defined by compute or fix + c_ID = per-grid vector calculated by a compute with ID + c_ID[I] = Ith column of per-grid array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-grid vector calculated by a fix with ID + f_ID[I] = Ith column of per-grid array calculated by a fix with ID, I can include wildcard (see below) + +* zero or more keyword/arg pairs may be appended +* keyword = *discard* or *norm* or *ave* or *bias* or *adof* or *cdof* + + .. parsed-literal:: + + *discard* arg = *yes* or *no* + yes = discard an atom outside grid in a non-periodic dimension + no = remap an atom outside grid in a non-periodic dimension to first or last grid cell + *norm* arg = *all* or *sample* or *none* = how output on *Nfreq* steps is normalized + all = output is sum of atoms across all *Nrepeat* samples, divided by atom count + sample = output is sum of *Nrepeat* sample averages, divided by *Nrepeat* + none = output is sum of *Nrepeat* sample sums, divided by *Nrepeat* + *ave* args = *one* or *running* or *window M* + one = output new average value every Nfreq steps + running = output cumulative average of all previous Nfreq steps + window M = output average of M most recent Nfreq steps + *bias* arg = bias-ID + bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation + *adof* value = dof_per_atom + dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation + *cdof* value = dof_per_grid_cell + dof_per_grid_cell = add this many degrees-of-freedom per grid_cell for temperature calculation + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all ave/grid 10000 1 10000 10 10 10 fx fy fz c_myMSD[*] + fix 1 flow ave/grid 100 10 1000 20 20 30 f_TTM:grid:data + +Description +""""""""""" + +Overlay the 2d or 3d simulation box with a uniformly spaced 2d or 3d +grid and use it to either (a) time-average per-atom quantities for the +atoms in each grid cell, or to (b) time-average per-grid quantities +produced by other computes or fixes. This fix operates in either +"per-atom mode" (all input values are per-atom) or in "per-grid mode" +(all input values are per-grid). You cannot use both per-atom and +per-grid inputs in the same command. + +The grid created by this command is distributed; each processor owns +the grid points that are within its sub-domain. This is similar to +the :doc:`fix ave/chunk ` command when it uses chunks +from the :doc:`compute chunk/atom ` command which +are 2d or 3d regular bins. However, the per-bin outputs in that case +are global; each processor stores a copy of the entire set of bin +data. Thus it more efficient to use the fix ave/grid command when the +grid is large and a simulation is run on many processors. + +For per-atom mode, only atoms in the specified group contribute to the +summing and averaging calculations. For per-grid mode, the specified +group is ignored. + +---------- + +The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what +timesteps the input values will be accessed and contribute to the +average. The final averaged quantities are generated on timesteps +that are a multiples of *Nfreq*\ . The average is over *Nrepeat* +quantities, computed in the preceding portion of the simulation every +*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and +*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps +contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery +can not exceed Nfreq. + +For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on +timesteps 90,92,94,96,98,100 will be used to compute the final average +on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on +timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time +averaging is done; values are simply generated on timesteps +100,200,etc. + +In per-atom mode, each input value can also be averaged over the atoms +in each grid cell. The way the averaging is done across the *Nrepeat* +timesteps to produce output on the *Nfreq* timesteps, and across +multiple *Nfreq* outputs, is determined by the *norm* and *ave* +keyword settings, as discussed below. + +---------- + +The *Nx*, *Ny*, and *Nz* arguments specify the size of the grid that +overlays the simulation box. For 2d simulations, *Nz* must be 1. The +*Nx*, *Ny*, *Nz* values can be any positive integer. The grid can be +very coarse compared to the particle count, or very fine. If one or +more of the values = 1, then bins are 2d planes or 1d slices of the +simulation domain. Note that if the total number of grid cells is +small, it may be more efficient to use the doc:`fix ave/chunk +` command which can treat a grid defined by the +:doc:`compute chunk/atom ` command as a global +grid where each processor owns a copy of all the grid cells. If *Nx* += *Ny* = *Nz* = 1 is used, the same calculation would be more +efficiently performed by the doc:`fix ave/atom ` +command. + +If the simulation box size or shape changes during a simulation, the +grid always conforms to the size/shape of the current simulation box. +If one more dimensions have non-periodic shrink-wrapped boundary +conditions, as defined by the :doc:`boundary ` command, then +the grid will extend over the (dynamic) shrink-wrapped extent in each +dimension. If the box shape is triclinic, as explained in :doc:`Howto +triclinic `, then the grid is also triclinic; each +grid cell is a small triclinic cell with the same shape as the +simulation box. + +---------- + +In both per-atom and per-grid mode, input values from a compute or fix +that produces an array of values (multiple values per atom or per grid +point), the bracketed index I can be specified using a wildcard +asterisk with the index to effectively specify multiple values. This +takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = the number of +columns in the array (for *mode* = vector), then an asterisk with no +numeric values means all indices from 1 to N. A leading asterisk +means all indices from 1 to n (inclusive). A trailing asterisk means +all indices from n to N (inclusive). A middle asterisk means all +indices from m to n (inclusive). + +Using a wildcard is the same as if the individual columns of the array +had been listed one by one. E.g. if there were a compute fft/grid +command which produced 3 values for each grid point, these two fix +ave/grid commands would be equivalent: + +.. code-block:: LAMMPS + + compute myFFT all fft/grid 10 10 10 ... + fix 1 all ave/grid 100 1 100 10 10 10 c_myFFT:grid:data[*] + fix 2 all ave/grid 100 1 100 10 10 10 c_myFFT:grid:data[*][1] c_myFFT:grid:data[*][2] c_myFFT:grid:data[3] + +---------- + +*Per-atom mode*: + +Each specified per-atom value can be an atom attribute (velocity, +force component), a number or mass density, a mass or temperature, or +the result of a :doc:`compute ` or :doc:`fix ` or the +evaluation of an atom-style :doc:`variable `. In the latter +cases, the compute, fix, or variable must produce a per-atom quantity, +not a global quantity. Note that the :doc:`compute property/atom +` command provides access to any attribute +defined and stored by atoms. + +The per-atom values of each input vector are summed and averaged +independently of the per-atom values in other input vectors. + +:doc:`Computes ` that produce per-atom quantities are those +which have the word *atom* in their style name. See the doc pages for +individual :doc:`fixes ` to determine which ones produce per-atom +quantities. :doc:`Variables ` of style *atom* are the only +ones that can be used with this fix since all other styles of variable +produce global quantities. + +---------- + +The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are +self-explanatory. As noted above, any other atom attributes can be +used as input values to this fix by using the :doc:`compute +property/atom ` command and then specifying an +input value from that compute. + +The *density/number* value means the number density is computed for +each grid cell, i.e. number/volume. The *density/mass* value means +the mass density is computed for each grid/cell, +i.e. total-mass/volume. The output values are in units of 1/volume or +density (mass/volume). See the :doc:`units ` command page for +the definition of density for each choice of units, e.g. gram/cm\^3. + +The *temp* value computes the temperature for each grid cell, by the +formula + +.. math:: + + \text{KE} = \frac{\text{DOF}}{2} k_B T, + +where KE = total kinetic energy of the atoms in the grid cell ( +:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of +freedom for all atoms in the grid cell, :math:`k_B` = Boltzmann +constant, and :math:`T` = temperature. + +The DOF is calculated as N\*adof + cdof, where N = number of atoms in +the grid cell, adof = degrees of freedom per atom, and cdof = degrees +of freedom per grid cell. By default adof = 2 or 3 = dimensionality +of system, as set via the :doc:`dimension ` command, and +cdof = 0.0. This gives the usual formula for temperature. + +Note that currently this temperature only includes translational +degrees of freedom for each atom. No rotational degrees of freedom +are included for finite-size particles. Also no degrees of freedom +are subtracted for any velocity bias or constraints that are applied, +such as :doc:`compute temp/partial `, or +:doc:`fix shake ` or :doc:`fix rigid `. This is +because those degrees of freedom (e.g. a constrained bond) could apply +to sets of atoms that are both inside and outside a specific grid +cell, and hence the concept is somewhat ill-defined. In some cases, +you can use the *adof* and *cdof* keywords to adjust the calculated +degrees of freedom appropriately, as explained below. + +Also note that a bias can be subtracted from atom velocities before +they are used in the above formula for KE, by using the *bias* +keyword. This allows, for example, a thermal temperature to be +computed after removal of a flow velocity profile. + +Note that the per-grid-cell temperature calculated by this fix and the +:doc:`compute temp/chunk ` command (using bins) +can be different. The compute calculates the temperature for each +chunk for a single snapshot. This fix can do that but can also time +average those values over many snapshots, or it can compute a +temperature as if the atoms in the grid cell on different timesteps +were collected together as one set of atoms to calculate their +temperature. The compute allows the center-of-mass velocity of each +chunk to be subtracted before calculating the temperature; this fix +does not. + +If a value begins with "c\_", a compute ID must follow which has been +previously defined in the input script. If no bracketed integer is +appended, the per-atom vector calculated by the compute is used. If a +bracketed integer is appended, the Ith column of the per-atom array +calculated by the compute is used. Users can also write code for +their own compute styles and :doc:`add them to LAMMPS `. See +the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +If a value begins with "f\_", a fix ID must follow which has been +previously defined in the input script. If no bracketed integer is +appended, the per-atom vector calculated by the fix is used. If a +bracketed integer is appended, the Ith column of the per-atom array +calculated by the fix is used. Note that some fixes only produce +their values on certain timesteps, which must be compatible with +*Nevery*, else an error results. Users can also write code for their +own fix styles and :doc:`add them to LAMMPS `. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +If a value begins with "v\_", a variable name must follow which has +been previously defined in the input script. Variables of style +*atom* can reference thermodynamic keywords and various per-atom +attributes, or invoke other computes, fixes, or variables when they +are evaluated, so this is a very general means of generating per-atom +quantities to average within grid cells. + +---------- + +*Per-grid mode*: + +The attributes that begin with *c_ID* and *f_ID* both take +colon-separated fields *gname* and *dname*. These refer to a grid +name and data field name which is defined by the compute or fix. Note +that a compute or fix can define one or more grids (of different +sizes) and one or more data fields for each of those grids. The sizes +of all grids used as values for one instance of this fix must be the +same. + +The *c_ID:gname:dname* and *c_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`compute ` to +be accessed. The ID in the attribute should be replaced by the actual +ID of the compute that has been defined previously in the input +script. + +If *c_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the compute is accessed. If *c_ID:gname:dname[I]* is +used, then I must be in the range from 1-M, which will access the Ith +column of the per-grid array with M columns calculated by the compute. +See the discussion above for how I can be specified with a wildcard +asterisk to effectively specify multiple values. + +The *f_ID:gname:dname* and *f_ID:gname:dname[I]* attributes allow +per-grid vectors or arrays calculated by a :doc:`fix ` to be +output. The ID in the attribute should be replaced by the actual ID +of the fix that has been defined previously in the input script. + +If *f_ID:gname:dname* is used as a attribute, then the per-grid vector +calculated by the fix is printed. If *f_ID:gname:dname[I]* is used, +then I must be in the range from 1-M, which will print the Ith column +of the per-grid with M columns calculated by the fix. See the +discussion above for how I can be specified with a wildcard asterisk +to effectively specify multiple values. + +---------- + +Additional optional keywords also affect the operation of this fix and +its outputs. Some are only applicable to per-atom mode. Some are +applicable to both per-atom and per-grid mode. + +The *discard* keyword is only applicable to per-atom mode. If a +dimension of the system is non-periodic, then grid cells will only +span the box dimension (fixed or shrink-wrap boundaries as set by the +:doc:`boundary` command). An atom may thus be slightly outside the +range of grid cells on a particular timestep. If *discard* is set to +*yes* (the default), then the atom will be assigned to the closest +grid cell (lowest or highest) in that dimension. If *discard* is set +to *no* the atom will be ignored. + +---------- + +The *norm* keyword is only applicable to per-atom mode. In per-grid +mode, the *norm* keyword setting is ignored. The output grid value on +an *Nfreq* timestep is the sum of the grid values in each of the +*Nrepeat* samples, divided by *Nrepeat*. + +In per-atom mode, the *norm" keywod affects how averaging is done for +the per-grid values that are output on an *Nfreq* timestep. *Nrepeat* +samples contribute to the output. The *norm* keyword has 3 possible +settings: *all* or *sample* or *none*. *All* is the default. + +In the formulas that follow, SumI is the sum of a per-atom property +over the CountI atoms in a grid cell for a single sample I, where I +varies from 1 to N, and N = Nrepeat. These formulas are used for any +per-atom input value listed above, except *density/number*, +*density/mass*, and *temp*. Those input values are discussed below. + +In per-atom mode, for *norm all* the output grid value on the *Nfreq* +timestep is an average over atoms across the entire *Nfreq* timescale: + +Output = (Sum1 + Sum2 + ... + SumN) / (Count1 + Count2 + ... + CountN) + +In per-atom mode, for *norm sample* the output grid value on the +*Nfreq* timestep is an average of an average: + +Output = (Sum1/Count1 + Sum2/Count2 + ... + SumN/CountN) / Nrepeat + +In per-atom mode, for *norm none* the output grid value on the +*Nfreq* timestep is not normalized by the atom counts: + +Output = (Sum1 + Sum2 + ... SumN) / Nrepeat + +For *density/number* and *density/mass*, the output value is the same +as in the formulas above for *norm all* and *norm sample*, except that +the result is also divided by the grid cell volume. For *norm all*, +this will be the volume at the final *Nfreq* timestep. For *norm +sample*, the divide-by-volume is done for each sample, using the grid +cell volume at the sample timestep. For *norm none*, the output is +the same as for *norm all*. + +For *temp*, the output temperature uses the formula for kinetic energy +KE listed above, and is normalized similarly to the formulas above for +*norm all* and *norm sample*, except for the way the degrees of +freedom (DOF) are calculated. For *norm none*, the output is the same +as for *norm all*. + +For *norm all*, the DOF = *Nrepeat* times *cdof* plus *Count* times +*adof*, where *Count* = (Count1 + Count2 + ... + CountN). The *cdof* +and *adof* keywords are discussed below. The output temperature is +computed with all atoms across all samples contributing. + +For *norm sample*, the DOF for a single sample = *cdof* plus *Count* +times *adof*, where *Count* = CountI for a single sample. The output +temperature is the average of *Nsample* temperatures calculated for +each sample. + +Finally, for all 3 *norm* settings the output count of atoms per grid +cell is: + +Output count = (Count1 + Count2 + ... CountN) / Nrepeat + +This count is the same for all per-atom input values, including +*density/number*, *density/mass*, and *temp*. + +---------- + +The *ave* keyword is applied to both per-atom and per-grid mode. It +determines how the per-grid values produced once every *Nfreq* steps +are averaged with values produced on previous steps that were +multiples of *Nfreq*, before they are accessed by another output +command. + +If the *ave* setting is *one*, which is the default, then the grid +values produced on *Nfreq* timesteps are independent of each other; +they are output as-is without further averaging. + +If the *ave* setting is *running*, then the grid values produced on +*Nfreq* timesteps are summed and averaged in a cumulative sense before +being output. Each output grid value is thus the average of the grid +value produced on that timestep with all preceding values for the same +grid value. This running average begins when the fix is defined; it +can only be restarted by deleting the fix via the :doc:`unfix ` +command, or re-defining the fix by re-specifying it. + +If the *ave* setting is *window*, then the grid values produced on +*Nfreq* timesteps are summed and averaged within a moving "window" of +time, so that the last M values for the same grid are used to produce +the output. E.g. if M = 3 and Nfreq = 1000, then the grid value +output on step 10000 will be the average of the grid values on steps +8000,9000,10000. Outputs on early steps will average over less than M +values if they are not available. + +---------- + +The *bias*, *adof*, and *cdof* keywords are only applicable to +per-atom mode. + +The *bias* keyword specifies the ID of a temperature compute that +removes a "bias" velocity from each atom, specified as *bias-ID*\ . +It is only used when the *temp* value is calculated, to compute the +thermal temperature of each grid cell after the translational kinetic +energy components have been altered in a prescribed way, e.g. to +remove a flow velocity profile. See the doc pages for individual +computes that calculate a temperature to see which ones implement a +bias. + +The *adof* and *cdof* keywords define the values used in the degree of +freedom (DOF) formula described above for temperature calculation for +each grid cell. They are only used when the *temp* value is +calculated. They can be used to calculate a more appropriate +temperature in some cases. Here are 3 examples: + +If grid cells contain some number of water molecules and :doc:`fix +shake ` is used to make each molecule rigid, then you could +calculate a temperature with 6 degrees of freedom (DOF) (3 +translational, 3 rotational) per molecule by setting *adof* to 2.0. + +If :doc:`compute temp/partial ` is used with the +*bias* keyword to only allow the x component of velocity to contribute +to the temperature, then *adof* = 1.0 would be appropriate. + +Using *cdof* = -2 or -3 (for 2d or 3d simulations) will subtract out 2 +or 3 degrees of freedom for each grid cell, similar to how the +:doc:`compute temp ` command subtracts out 3 DOF for the +entire system. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. + +This fix calculates a per-grid array which has one column for each of +the specified input values. The units for each column with be in the +:doc:`units ` for the per-atom or per-grid quantity for the +corresponding input value. If the fix is used in per-atom mode, it +also calculates a per-grid vector with the count of atoms in each grid +cell. The number of rows in the per-grid array and number of values +in the per-grid vector (distributed across all processors) is Nx * +Ny * Nz. + +For access by other commands, the name of the single grid produced by +this fix is "grid". The names of its two per-grid datums are "data" +for the per-grid array and "count" for the per-grid vector (if using +per-atom values). Both datums can be accessed by various :doc:`output +commands `. + +In per-atom mode, the per-grid array values calculated by this fix are +treated as "intensive", since they are typically already normalized by +the count of atoms in each grid cell. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`fix ave/atom `, :doc:`fix ave/chunk ` + +Default +""""""" + +The option defaults are discard = yes, norm = all, ave = one, and bias += none. diff --git a/doc/src/fix_ave_spatial.rst b/doc/src/fix_ave_spatial.rst new file mode 100644 index 0000000000..96d87bd8db --- /dev/null +++ b/doc/src/fix_ave_spatial.rst @@ -0,0 +1,9 @@ +Fix ave/spatial command +======================= + +.. meta:: + :http-equiv=Refresh: 5; url='https://docs.lammps.org/Commands_removed.html#fix-ave-spatial-and-fix-ave-spatial-sphere' + +.. deprecated:: 11Dec2015 + +The `fix ave/spatial` command has been superseded by :doc:`fix ave/chunk `. diff --git a/doc/src/fix_ave_spatial_sphere.rst b/doc/src/fix_ave_spatial_sphere.rst new file mode 100644 index 0000000000..a3cacc4115 --- /dev/null +++ b/doc/src/fix_ave_spatial_sphere.rst @@ -0,0 +1,9 @@ +Fix ave/spatial command +======================= + +.. meta:: + :http-equiv=Refresh: 5; url='https://docs.lammps.org/Commands_removed.html#fix-ave-spatial-and-fix-ave-spatial-sphere' + +.. deprecated:: 11Dec2015 + +The `fix ave/spatial/sphere` command has been superseded by :doc:`fix ave/chunk `. diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index 4377d9d946..af3ee0fd48 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -123,6 +123,17 @@ using this fix is (4) create a map that relates the template-atom-IDs of each atom between pre- and post-reaction molecule templates (5) fill a simulation box with molecules and run a simulation with fix bond/react. +.. note:: + + .. versionadded:: 15Sep2022 + + :doc:`Type labels ` allow for molecule templates + and data files to use alphanumeric atom types that match those of + a force field. Input files that use type labels are inherently + compatible with each other and portable between different + simulations. Therefore, it is highly recommended to use type labels + to specify atom, bond, etc. types when using fix bond/react. + Only one 'fix bond/react' command can be used at a time. Multiple reactions can be simultaneously applied by specifying multiple *react* arguments to a single 'fix bond/react' command. This syntax is @@ -228,18 +239,18 @@ pairs are identified within the cutoff distance: initiator partners, these two atoms are identified as the initiator atom pair of the reaction site. -Note that it can be helpful to select -unique atom types for the initiator atoms: if an initiator atom pair -is identified, as described in the previous steps, but it does not -correspond to the same pair specified in the pre-reaction template, an -otherwise eligible reaction could be prevented from occurring. Once -this unique initiator atom pair is identified for each reaction, there -could be two or more reactions that involve the same atom on the same -time step. If this is the case, only one such reaction is permitted to -occur. This reaction is chosen randomly from all potential reactions -involving the overlapping atom. This capability allows, for example, -different reaction pathways to proceed from identical reaction sites -with user-specified probabilities. +Note that it can be helpful to select unique atom types for the +initiator atoms: if an initiator atom pair is identified, as described +in the previous steps, but it does not correspond to the same pair +specified in the pre-reaction template, an otherwise eligible reaction +could be prevented from occurring. Once this unique initiator atom +pair is identified for each reaction, there could be two or more +reactions that involve the same atom on the same time step. If this is +the case, only one such reaction is permitted to occur. This reaction +is chosen randomly from all potential reactions involving the +overlapping atom. This capability allows, for example, different +reaction pathways to proceed from identical reaction sites with +user-specified probabilities. The pre-reacted molecule template is specified by a molecule command. This molecule template file contains a sample reaction site and its @@ -280,7 +291,10 @@ for a given simulation. All atom types in the pre-reacted template must be the same as those of a potential reaction site in the simulation. A detailed discussion of matching molecule template atom types with the simulation is provided on the :doc:`molecule ` -command page. +command page. It is highly recommended to use :doc:`Type labels ` +(added in version 15Sep2022) in both molecule templates and data +files, which automates the process of syncing atom types between +different input files. The post-reacted molecule template contains a sample of the reaction site and its surrounding topology after the reaction has occurred. It @@ -520,7 +534,7 @@ example, the molecule fragment could consist of only the backbone atoms of a polymer chain. This constraint can be used to enforce a specific relative position and orientation between reacting molecules. -.. versionchanged:: TBD +.. versionchanged:: 22Dec2022 The constraint of type "custom" has the following syntax: @@ -637,7 +651,7 @@ eligible reaction only occurs if the random number is less than the fraction. Up to :math:`N` reactions are permitted to occur, as optionally specified by the *max_rxn* keyword. -.. versionadded:: TBD +.. versionadded:: 22Dec2022 The *rate_limit* keyword can enforce an upper limit on the overall rate of the reaction. The number of reaction occurrences is limited to @@ -664,7 +678,7 @@ charges are updated to those specified by the post-reaction template fragment defined in the pre-reaction molecule template. In this case, only the atomic charges of atoms in the molecule fragment are updated. -.. versionadded:: TBD +.. versionadded:: 22Dec2022 The *rescale_charges* keyword can be used to ensure the total charge of the system does not change as reactions occur. When the argument is diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index 82bcf3d69d..c1e790c691 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -94,12 +94,9 @@ insert (delete) a proton (atom type 2). Besides, the fix implements self-ionization reaction of water :math:`\emptyset \rightleftharpoons \mathrm{H}^++\mathrm{OH}^-`. - - -However, this approach is highly -inefficient at :math:`\mathrm{pH} \approx 7` when the concentration of -both protons and hydroxyl ions is low, resulting in a relatively low -acceptance rate of MC moves. +However, this approach is highly inefficient at :math:`\mathrm{pH} +\approx 7` when the concentration of both protons and hydroxyl ions is +low, resulting in a relatively low acceptance rate of MC moves. A more efficient way is to allow salt ions to participate in ionization reactions, which can be easily achieved via @@ -108,10 +105,13 @@ reactions, which can be easily achieved via fix acid_reaction2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 5.0 pIp 2.0 pIm 2.0 -where particles of atom type 4 and 5 are the salt cations and anions, both at activity (effective concentration) of :math:`10^{-2}` mol/l, see :ref:`(Curk1) ` and -:ref:`(Landsgesell) ` for more details. +where particles of atom type 4 and 5 are the salt cations and anions, +both at activity (effective concentration) of :math:`10^{-2}` mol/l, see +:ref:`(Curk1) ` and :ref:`(Landsgesell) ` for more +details. -We could have simultaneously added a base ionization reaction (:math:`\mathrm{B} \rightleftharpoons \mathrm{B}^++\mathrm{OH}^-`) +We could have simultaneously added a base ionization reaction +(:math:`\mathrm{B} \rightleftharpoons \mathrm{B}^++\mathrm{OH}^-`) .. code-block:: LAMMPS @@ -122,7 +122,18 @@ where the fix will attempt to charge :math:`\mathrm{B}` (discharge insert (delete) a hydroxyl ion :math:`\mathrm{OH}^-` of atom type 3. -Dissociated ions and salt ions can be combined into a single particle type, which reduces the number of necessary MC moves and increases sampling performance, see :ref:`(Curk1) `. The :math:`\mathrm{H}^+` and monovalent salt cation (:math:`\mathrm{S}^+`) are combined into a single particle type, :math:`\mathrm{X}^+ = \{\mathrm{H}^+, \mathrm{S}^+\}`. In this case "pIp" refers to the effective concentration of the combined cation type :math:`\mathrm{X}^+` and its value is determined by :math:`10^{-\mathrm{pIp}} = 10^{-\mathrm{pH}} + 10^{-\mathrm{pSp}}`, where :math:`10^{-\mathrm{pSp}}` is the effective concentration of salt cations. For example, at pH=7 and pSp=6 we would find pIp~5.958 and the command that performs reactions with combined ions could read, +Dissociated ions and salt ions can be combined into a single particle +type, which reduces the number of necessary MC moves and increases +sampling performance, see :ref:`(Curk1) `. The +:math:`\mathrm{H}^+` and monovalent salt cation (:math:`\mathrm{S}^+`) +are combined into a single particle type, :math:`\mathrm{X}^+ = +\{\mathrm{H}^+, \mathrm{S}^+\}`. In this case "pIp" refers to the +effective concentration of the combined cation type :math:`\mathrm{X}^+` +and its value is determined by :math:`10^{-\mathrm{pIp}} = +10^{-\mathrm{pH}} + 10^{-\mathrm{pSp}}`, where +:math:`10^{-\mathrm{pSp}}` is the effective concentration of salt +cations. For example, at pH=7 and pSp=6 we would find pIp~5.958 and the +command that performs reactions with combined ions could read, .. code-block:: LAMMPS @@ -138,16 +149,16 @@ If neither the acid or the base type is specified, for example, the fix simply inserts or deletes an ion pair of a free cation (atom type 4) and a free anion (atom type 5) as done in a conventional -grand-canonical MC simulation. Multivalent ions can be inserted (deleted) by using the *onlysalt* keyword. +grand-canonical MC simulation. Multivalent ions can be inserted +(deleted) by using the *onlysalt* keyword. - -The fix is compatible with LAMMPS sub-packages such as *molecule* or -*rigid*. The acid and base particles can be part of larger -molecules or rigid bodies. Free ions that are inserted to or deleted -from the system must be defined as single particles (no bonded -interactions allowed) and cannot be part of larger molecules or rigid -bodies. If *molecule* package is used, all inserted ions have a molecule -ID equal to zero. +This fix is compatible with LAMMPS packages such as MOLECULE or +RIGID. The acid and base particles can be part of larger molecules or +rigid bodies. Free ions that are inserted to or deleted from the system +must be defined as single particles (no bonded interactions allowed) and +cannot be part of larger molecules or rigid bodies. If an atom style +with molecule IDs is used, all inserted ions have a molecule ID equal to +zero. Note that LAMMPS implicitly assumes a constant number of particles (degrees of freedom). Since using this fix alters the total number of @@ -164,14 +175,15 @@ Langevin thermostat: fix fT all langevin 1.0 1.0 1.0 123 fix_modify fT temp dtemp -The units of pH, pKa, pKb, pIp, pIm are considered to be in the standard -log10 -representation assuming reference concentration :math:`\rho_0 = -\mathrm{mol}/\mathrm{l}`. For example, in the dilute +The units of pH, pKa, pKb, pIp, pIm are considered to be in the +standard -log10 representation assuming reference concentration +:math:`\rho_0 = \mathrm{mol}/\mathrm{l}`. For example, in the dilute ideal solution limit, the concentration of free cations will be -:math:`c_\mathrm{I} = 10^{-\mathrm{pIp}}\mathrm{mol}/\mathrm{l}`. To perform the internal unit -conversion, the the value of the LAMMPS unit length must be -specified in nanometers via *lunit_nm*. The default value is set to the Bjerrum length in water -at room temperature (0.71 nm), *lunit_nm* = 0.71. +:math:`c_\mathrm{I} = 10^{-\mathrm{pIp}}\mathrm{mol}/\mathrm{l}`. To +perform the internal unit conversion, the the value of the LAMMPS unit +length must be specified in nanometers via *lunit_nm*. The default value +is set to the Bjerrum length in water at room temperature (0.71 nm), +*lunit_nm* = 0.71. The temperature used in MC acceptance probability is set by *temp*. This temperature should be the same as the temperature set by the molecular @@ -236,9 +248,9 @@ quantities: Restrictions """""""""""" -This fix is part of the MC package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package -` page for more info. +This fix is part of the MC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. The :doc:`atom_style `, used must contain the charge property, for example, the style could be *charge* or *full*. Only diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index ec7b33ce51..77a90cc54f 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -37,57 +37,64 @@ Description This fix interfaces LAMMPS to the collective variables (Colvars) library, which allows to calculate potentials of mean force (PMFs) for -any set of colvars, using different sampling methods: currently -implemented are the Adaptive Biasing Force (ABF) method, metadynamics, -Steered Molecular Dynamics (SMD) and Umbrella Sampling (US) via a -flexible harmonic restraint bias. +any set of colvars, using sampling methods, including but not limited to +Adaptive Biasing Force (ABF), metadynamics (MtD), Steered Molecular +Dynamics (SMD) and Umbrella Sampling (US) via a flexible harmonic +restraint bias. -This documentation describes only the fix colvars command itself and -LAMMPS specific parts of the code. The full documentation of the -colvars library is available as `this supplementary PDF document `_ +This documentation describes only the ``fix colvars`` command itself in +a LAMMPS script. The Colvars library is documented via the included +`PDF manual `_ or at the webpage +`https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html +`_. -The Colvars library is developed at `https://github.com/colvars/colvars `_ -A detailed discussion of its implementation is in :ref:`(Fiorin) `. +The Colvars library is developed at `https://github.com/Colvars/colvars +`_ A detailed discussion of its +implementation is in :ref:`(Fiorin) `; additional references are +printed at runtime based on specific features being used. There are some example scripts for using this package with LAMMPS in the -examples/PACKAGES/colvars directory. +``examples/PACKAGES/colvars`` directory. ---------- -The only mandatory argument to the fix is the filename to the colvars -input file that contains the input that is independent from the MD -program in which the colvars library has been integrated. +The only required argument to ``fix colvars`` is the filename to the +Colvars configuration file that contains the definition of the variables +and any biasing methods applied to them. from the MD program in which +the colvars library has been integrated. -The *group-ID* entry is ignored. The collective variable module will -always apply to the entire system and there can only be one instance -of the colvars fix at a time. The colvars fix will only communicate -the minimum information necessary and the colvars library supports -multiple, completely independent collective variables, so there is -no restriction to functionality by limiting the number of colvars fixes. +The *group-ID* entry is ignored. ``fix colvars`` will always apply to +the entire system, but specific atoms will be selected based on +selection keywords in the Colvars configuration file or files. There is +no need to define multiple ``fix colvars`` instances and it is not +allowed. -The *input* keyword allows to specify a state file that would contain -the restart information required in order to continue a calculation from -a prerecorded state. Fix colvars records it state in :doc:`binary restart ` -files, so when using the :doc:`read_restart ` command, -this is usually not needed. +The *output* keyword allows to specify the prefix of output files +generated by Colvars, for example ``output.colvars.traj`` or +``output.pmf``. -The *output* keyword allows to specify the output prefix. All output -files generated will use this prefix followed by the ".colvars." and -a word like "state" or "traj". +The *input* keyword allows to specify an optional state file that +contains the restart information needed to continue a previous +simulation state. Note, however, that ``fix colvars`` records its state +in :doc:`binary restart ` files, so when using the +:doc:`read_restart ` command, this is usually not needed. The *seed* keyword contains the seed for the random number generator -that will be used in the colvars module. +used by Colvars. The *unwrap* keyword controls whether wrapped or unwrapped coordinates -are passed to the colvars library for calculation of the collective +are passed to the Colvars library for calculation of the collective variables and the resulting forces. The default is *yes*, i.e. to use -the image flags to reconstruct the absolute atom positions. -Setting this to *no* will use the current local coordinates that are -wrapped back into the simulation cell at each re-neighboring instead. +the image flags to reconstruct the absolute atom positions. Setting +this to *no* will use the current local coordinates that are wrapped +back into the simulation cell at each re-neighboring instead. For +information about when and how this affects results, please see +`https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html#sec:colvar_atom_groups_wrapping +`_. The *tstat* keyword can be either NULL or the label of a thermostatting -fix that thermostats all atoms in the fix colvars group. This will be -used to provide the colvars module with the current thermostat target +fix that thermostats all atoms in the fix colvars group. This will be +used to let Colvars know what is the current thermostat target temperature. Restart, fix_modify, output, run start/stop, minimize info @@ -95,41 +102,42 @@ Restart, fix_modify, output, run start/stop, minimize info This fix writes the current status of the colvars module into :doc:`binary restart files `. This is in addition to the text -mode status file that is written by the colvars module itself and the -kind of information in both files is identical. +mode ``.colvars.state`` written by Colvars itself and the information in +both files is identical. -The :doc:`fix_modify ` *energy* option is supported by -this fix to add the energy change from the biasing force added by -Colvars to the global potential energy of the system as part of -:doc:`thermodynamic output `. The default setting for -this fix is :doc:`fix_modify energy no `. +The :doc:`fix_modify ` *energy* option is supported by this +fix to add the energy change from the biasing force added by Colvars to +the global potential energy of the system as part of :doc:`thermodynamic +output `. The default setting for this fix is +:doc:`fix_modify energy no `. -The *fix_modify configfile * option allows to add settings -from an additional config file to the colvars module. This option can -only be used, after the system has been initialized with a :doc:`run ` -command. +The *fix_modify configfile * option loads Colvars +configuration from an additional file. This option can only be used, +after the system has been initialized with a :doc:`run ` command. The *fix_modify config * option allows to add settings -from inline strings. Those have to fit on a single line when enclosed -in a pair of double quotes ("), or can span multiple lines when bracketed -by a pair of triple double quotes (""", like python embedded documentation). +from inline strings. Those have to fit on a single line when enclosed in +a pair of double quotes ("), or can span multiple lines when bracketed +by a pair of triple double quotes (""", like Python embedded +documentation). This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the Colvars -energy mentioned above. The scalar value calculated by this fix is +:doc:`output commands `. The scalar is the Colvars energy +mentioned above. The scalar value calculated by this fix is "extensive". Restrictions """""""""""" -This fix is part of the COLVARS package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. +``fix colvars`` is provided by the COLVARS package and is only available +if LAMMPS was built with that package. Some of the features also +require code available from the LEPTON package. See the :doc:`Build +package ` page for more info. -There can only be one colvars fix active at a time. Since the interface -communicates only the minimum amount of information and colvars module -itself can handle an arbitrary number of collective variables, this is -not a limitation of functionality. +There can only be one Colvars instance defined at a time. Since the +interface communicates only the minimum amount of information and the +Colvars module itself can handle an arbitrary number of collective +variables, this is not a limitation of functionality. Related commands """""""""""""""" diff --git a/doc/src/fix_dt_reset.rst b/doc/src/fix_dt_reset.rst index 368a3dcd70..5757f0ec99 100644 --- a/doc/src/fix_dt_reset.rst +++ b/doc/src/fix_dt_reset.rst @@ -1,8 +1,11 @@ .. index:: fix dt/reset +.. index:: fix dt/reset/kk fix dt/reset command ==================== +Accelerator Variants: *dt/reset/kk* + Syntax """""" @@ -86,6 +89,10 @@ allows dump files to be written at intervals specified by simulation time, rather than by timesteps. Simulation time is in time units; see the :doc:`units ` doc page for details. +---------- + +.. include:: accel_styles.rst + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/fix_electrode.rst b/doc/src/fix_electrode.rst new file mode 100644 index 0000000000..3d543f08d2 --- /dev/null +++ b/doc/src/fix_electrode.rst @@ -0,0 +1,421 @@ +.. index:: fix electrode/conp +.. index:: fix electrode/conq +.. index:: fix electrode/thermo +.. index:: fix electrode/conp/intel +.. index:: fix electrode/conq/intel +.. index:: fix electrode/thermo/intel + +fix electrode/conp command +========================== + +Accelerator Variant: *electrode/conp/intel* + +fix electrode/conq command +========================== + +Accelerator Variant: *electrode/conq/intel* + +fix electrode/thermo command +============================ + +Accelerator Variant: *electrode/thermo/intel* + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID style args keyword value ... + +* ID, group-ID are documented in :doc:`fix ` command +* style = *electrode/conp* or *electrode/conq* or *electrode/thermo* +* args = arguments used by a particular style + + .. parsed-literal:: + + *electrode/conp* args = potential eta + *electrode/conq* args = charge eta + *electrode/thermo* args = potential eta *temp* values + potential = electrode potential + charge = electrode charge + eta = reciprocal width of electrode charge smearing + *temp* values = T_v tau_v rng_v + T_v = temperature of thermo-potentiostat + tau_v = time constant of thermo-potentiostat + rng_v = integer used to initialize random number generator + +* zero or more keyword/value pairs may be appended +* keyword = *algo* or *symm* or *couple* or *etypes* or *ffield* or *write_mat* or *write_inv* or *read_mat* or *read_inv* + +.. parsed-literal:: + + *algo* values = *mat_inv* or *mat_cg* tol or *cg* tol + specify the algorithm used to compute the electrode charges + *symm* value = *on* or *off* + turn on/off charge neutrality constraint for the electrodes + *couple* values = group-ID val + group-ID = group of atoms treated as additional electrode + val = electric potential or charge on this electrode + *etypes* value = *on* or *off* + turn on/off type-based optimized neighbor lists (electrode and electrolyte types may not overlap) + *ffield* value = *on* or *off* + turn on/off finite-field implementation + *write_mat* value = filename + filename = file to which to write elastance matrix + *write_inv* value = filename + filename = file to which to write inverted matrix + *read_mat* value = filename + filename = file from which to read elastance matrix + *read_inv* value = filename + filename = file from which to read inverted matrix + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix fxconp bot electrode/conp -1.0 1.805 couple top 1.0 couple ref 0.0 write_inv inv.csv symm on + fix fxconp electrodes electrode/conq 0.0 1.805 algo cg 1e-5 + fix fxconp bot electrode/thermo -1.0 1.805 temp 298 100 couple top 1.0 + +Description +""""""""""" + +The *electrode* fixes implement the constant potential method (CPM) +(:ref:`Siepmann `, :ref:`Reed `), and modern variants, +to accurately model electrified, conductive electrodes. This is +primarily useful for studying electrode-electrolyte interfaces, +especially at high potential differences or ionicities, with non-planar +electrodes such as nanostructures or nanopores, and to study dynamic +phenomena such as charging or discharging time scales or conductivity or +ionic diffusivities. + +Each *electrode* fix allows users to set additional electrostatic +relationships between the specified groups which model useful +electrostatic configurations: + +* *electrode/conp* sets potentials or potential differences between electrodes + + * (resulting in changing electrode total charges) + +* *electrode/conq* sets the total charge on each electrode + + * (resulting in changing electrode potentials) + +* *electrode/thermo* sets a thermopotentiostat + :ref:`(Deissenbeck)` between two electrodes + + * (resulting in changing charges and potentials with appropriate + average potential difference and thermal variance) + +The first group-ID provided to each fix specifies the first electrode +group, and more group(s) are added using the *couple* keyword for each +additional group. While *electrode/thermo* only accepts two groups, +*electrode/conp* and *electrode/conq* accept any number of groups, up to +LAMMPS's internal restrictions (see Restrictions below). Electrode +groups must not overlap, i.e. the fix will issue an error if any +particle is detected to belong to at least two electrode groups. + +CPM involves updating charges on groups of electrode particles, per time +step, so that the system's total energy is minimized with respect to +those charges. From basic electrostatics, this is equivalent to making +each group conductive, or imposing an equal electrostatic potential on +every particle in the same group (hence the name CPM). The charges are +usually modelled as a Gaussian distribution to make the charge-charge +interaction matrix invertible (:ref:`Gingrich `). The keyword +*eta* specifies the distribution's width in units of inverse length. + +.. versionadded:: 22Dec2022 + +Three algorithms are available to minimize the energy, varying in how +matrices are pre-calculated before a run to provide computational +speedup. These algorithms can be selected using the keyword *algo*: + +* *algo mat_inv* pre-calculates the capacitance matrix and obtains the + charge configuration in one matrix-vector calculation per time step + +* *algo mat_cg* pre-calculates the elastance matrix (inverse of + capacitance matrix) and obtains the charge configuration using a + conjugate gradient solver in multiple matrix-vector calculations per + time step + +* *algo cg* does not perform any pre-calculation and obtains the charge + configuration using a conjugate gradient solver and multiple + calculations of the electric potential per time step. + +For both *cg* methods, the command must specify the conjugate gradient +tolerance. *fix electrode/thermo* currently only supports the *mat_inv* +algorithm. + +The keyword *symm* can be set *on* (or *off*) to turn on (or turn off) +the capacitance matrix constraint that sets total electrode charge to be +zero. This has slightly different effects for each *fix electrode* +variant. For *fix electrode/conp*, with *symm off*, the potentials +specified are absolute potentials, but the charge configurations +satisfying them may add up to an overall non-zero, varying charge for +the electrodes (and thus the simulation box). With *symm on*, the total +charge over all electrode groups is constrained to zero, and potential +differences rather than absolute potentials are the physically relevant +quantities. + +For *fix electrode/conq*, with *symm off*, overall neutrality is +explicitly obeyed or violated by the user input (which is not +checked!). With *symm on*, overall neutrality is ensured by ignoring the +user-input charge for the last listed electrode (instead, its charge +will always be minus the total sum of all other electrode charges). For +*fix electrode/thermo*, overall neutrality is always automatically +imposed for any setting of *symm*, but *symm on* allows finite-field +mode (*ffield on*, described below) for faster simulations. + +For all three fixes, any potential (or charge for *conq*) can be +specified as an equal-style variable prefixed with "v\_". For example, +the following code will ramp the potential difference between electrodes +from 0.0V to 2.0V over the course of the simulation: + +.. code-block:: LAMMPS + + fix fxconp bot electrode/conp 0.0 1.805 couple top v_v symm on + variable v equal ramp(0.0, 2.0) + +Note that these fixes only parse their supplied variable name when +starting a run, and so these fixes will accept equal-style variables +defined *after* the fix definition, including variables dependent on the +fix's own output. This is useful, for example, in the fix's internal +finite-field commands (see below). For an advanced example of this see +the in.conq2 input file in the directory +``examples/PACKAGES/electrode/graph-il``. + +This fix necessitates the use of a long range solver that calculates and +provides the matrix of electrode-electrode interactions and a vector of +electrode-electrolyte interactions. The Kspace styles +*ewald/electrode*, *pppm/electrode* and *pppm/electrode/intel* are +created specifically for this task :ref:`(Ahrens-Iwers) `. + +For systems with non-periodic boundaries in one or two directions dipole +corrections are available with the :doc:`kspace_modify `. +For ewald/electrode a two-dimensional Ewald summation :ref:`(Hu) ` +can be used by setting "slab ew2d": + +.. code-block:: LAMMPS + + kspace_modify slab + kspace_modify wire + kspace_modify slab ew2d + +Two implementations for the calculation of the elastance matrix are +available with pppm and can be selected using the *amat onestep/twostep* +keyword. *onestep* is the default; *twostep* can be faster for large +electrodes and a moderate mesh size but requires more memory. + +.. code-block:: LAMMPS + + kspace_modify amat onestep/twostep + +For all versions of the fix, the keyword-value *ffield on* enables the +finite-field mode (:ref:`Dufils `, :ref:`Tee `), which uses +an electric field across a periodic cell instead of non-periodic +boundary conditions to impose a potential difference between the two +electrodes bounding the cell. The fix (with name *fix-ID*) detects which +of the two electrodes is "on top" (has the larger maximum *z*-coordinate +among all particles). Assuming the first electrode group is on top, it +then issues the following commands internally: + +.. code-block:: LAMMPS + + variable fix-ID_ffield_zfield equal (f_fix-ID[2]-f_fix-ID[1])/lz + efield fix-ID_efield all efield 0.0 0.0 v_fix-ID_ffield_zfield + +which implements the required electric field as the potential difference +divided by cell length. The internal commands use variable so that the +electric field will correctly vary with changing potentials in the +correct way (for example with equal-style potential difference or with +*fix electrode/conq*). This keyword requires two electrodes and will +issue an error with any other number of electrodes. This keyword +requires electroneutrality to be imposed (*symm on*) and will issue an +error otherwise. + +.. versionchanged:: 22Dec2022 + +For all versions of the fix, the keyword-value *etypes on* enables +type-based optimized neighbor lists. With this feature enabled, LAMMPS +provides the fix with an occasional neighbor list restricted to +electrode-electrode interactions for calculating the electrode matrix, +and a perpetual neighbor list restricted to electrode-electrolyte +interactions for calculating the electrode potentials, using particle +types to list only desired interactions, and typically resulting in +5--10\% less computational time. Without this feature the fix will +simply use the active pair style's neighbor list. This feature cannot +be enabled if any electrode particle has the same type as any +electrolyte particle (which would be unusual in a typical simulation) +and the fix will issue an error in that case. + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This fix currently does not write any information to restart files. + +The *fix_modify tf* option enables the Thomas-Fermi metallicity model +(:ref:`Scalfi `) and allows parameters to be set for each atom type. + +.. code-block:: LAMMPS + + fix_modify ID tf type length voronoi + + +If this option is used parameters must be set for all atom types of the +electrode. + +The *fix_modify timer* option turns on (off) additional timer outputs in the log +file, for code developers to track optimization. + +.. code-block:: LAMMPS + + fix_modify ID timer on/off + +---------- + +These fixes compute a global (extensive) scalar, a global (intensive) +vector, and a global array, which can be accessed by various +:doc:`output commands `. + +The global scalar outputs the energy added to the system by this fix, +which is the negative of the total charge on each electrode multiplied +by that electrode's potential. + +The global vector outputs the potential on each electrode (and thus has +*N* entries if the fix manages *N* electrode groups), in :doc:`units +` of electric field multiplied by distance (thus volts for *real* +and *metal* units). The electrode groups' ordering follows the order in +which they were input in the fix command using *couple*. The global +vector output is useful for *fix electrode/conq* and *fix +electrode/thermo*, where potential is dynamically updated based on +electrolyte configuration instead of being directly set. + +The global array has *N* rows and *2N+1* columns, where the fix manages +*N* electrode groups managed by the fix. For the *I*-th row of the +array, the elements are: + +* array[I][1] = total charge that group *I* would have had *if it were + at 0 V applied potential* * array[I][2 to *N* + 1] = the *N* entries + of the *I*-th row of the electrode capacitance matrix (definition + follows) * array[I][*N* + 2 to *2N* + 1] = the *N* entries of the + *I*-th row of the electrode elastance matrix (the inverse of the + electrode capacitance matrix) + +The :math:`N \times N` electrode capacitance matrix, denoted :math:`\mathbf{C}` +in the following equation, summarizes how the total charge induced on each +electrode (:math:`\mathbf{Q}` as an *N*-vector) is related to the potential on +each electrode, :math:`\mathbf{V}`, and the charge-at-0V :math:`\mathbf{Q}_{0V}` +(which is influenced by the local electrolyte structure): + +.. math:: + + \mathbf{Q} = \mathbf{Q}_{0V} + \mathbf{C} \cdot \mathbf{V} + +The charge-at-0V, electrode capacitance and elastance matrices are internally +used to calculate the potentials required to induce the specified total +electrode charges in *fix electrode/conq* and *fix electrode/thermo*. With the +*symm on* option, the electrode capacitance matrix would be singular, and thus +its last row is replaced with *N* copies of its top-left entry +(:math:`\mathbf{C}_{11}`) for invertibility. + +The global array output is mainly useful for quickly determining the 'vacuum +capacitance' of the system (capacitance with only electrodes, no electrolyte), +and can also be used for advanced simulations setting the potential as some +function of the charge-at-0V (such as the ``in.conq2`` example mentioned above). + +Please cite :ref:`(Ahrens-Iwers2022) ` in any publication that +uses this implementation. Please cite also the publication on the combination +of the CPM with PPPM if you use *pppm/electrode* :ref:`(Ahrens-Iwers) +`. + +---------- + +Restrictions +"""""""""""" + +For algorithms that use a matrix for the electrode-electrode +interactions, positions of electrode particles have to be immobilized at +all times. + +With *ffield off* (i.e. the default), the box geometry is expected to be +*z*-non-periodic (i.e. *boundary p p f*), and this fix will issue an +error if the box is *z*-periodic. With *ffield on*, the box geometry is +expected to be *z*-periodic, and this fix will issue an error if the box +is *z*-non-periodic. + +The parallelization for the fix works best if electrode atoms are evenly +distributed across processors. For a system with two electrodes at the bottom +and top of the cell this can be achieved with *processors * * 2*, or with the +line + +.. code-block:: LAMMPS + + if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +which avoids an error if the script is run on an odd number of +processors (such as on just one processor for testing). + +The fix creates an additional group named *[fix-ID]_group* which is the +union of all electrode groups supplied to LAMMPS. This additional group +counts towards LAMMPS's limitation on the total number of groups +(currently 32), which may not allow scripts that use that many groups to +run with this fix. + +The matrix-based algorithms (*algo mat_inv* and *algo mat_cg*) currently +store an interaction matrix (either elastance or capacitance) of *N* by +*N* doubles for each MPI process. This memory requirement may be +prohibitive for large electrode groups. The fix will issue a warning if +it expects to use more than 0.5 GiB of memory. + +Default +""""""" + +The default keyword-option settings are *algo mat_inv*, *symm off*, +*etypes off* and *ffield off*. + +---------- + +.. include:: accel_styles.rst + +---------- + +.. _Siepmann: + +**(Siepmann)** Siepmann and Sprik, J. Chem. Phys. 102, 511 (1995). + +.. _Reed3: + +**(Reed)** Reed *et al.*, J. Chem. Phys. 126, 084704 (2007). + +.. _Deissenbeck: + +**(Deissenbeck)** Deissenbeck *et al.*, Phys. Rev. Letters 126, 136803 (2021). + +.. _Gingrich: + +**(Gingrich)** Gingrich, `MSc thesis` ` (2010). + +.. _Ahrens-Iwers: + +**(Ahrens-Iwers)** Ahrens-Iwers and Meissner, J. Chem. Phys. 155, 104104 (2021). + +.. _Hu: + +**(Hu)** Hu, J. Chem. Theory Comput. 10, 5254 (2014). + +.. _Dufils: + +**(Dufils)** Dufils *et al.*, Phys. Rev. Letters 123, 195501 (2019). + +.. _Tee: + +**(Tee)** Tee and Searles, J. Chem. Phys. 156, 184101 (2022). + +.. _Scalfi: + +**(Scalfi)** Scalfi *et al.*, J. Chem. Phys., 153, 174704 (2020). + +.. _Ahrens-Iwers2: + +**(Ahrens-Iwers2022)** Ahrens-Iwers *et al.*, J. Chem. Phys. 157, 084801 (2022). diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst deleted file mode 100644 index e070433c07..0000000000 --- a/doc/src/fix_electrode_conp.rst +++ /dev/null @@ -1,230 +0,0 @@ -.. index:: fix electrode/conp -.. index:: fix electrode/conq -.. index:: fix electrode/thermo -.. index:: fix electrode/conp/intel -.. index:: fix electrode/conq/intel -.. index:: fix electrode/thermo/intel - -fix electrode/conp command -========================== - -Accelerator Variant: *electrode/conp/intel* - -fix electrode/conq command -========================== - -Accelerator Variant: *electrode/conq/intel* - -fix electrode/thermo command -============================ - -Accelerator Variant: *electrode/thermo/intel* - -Syntax -"""""" - -.. parsed-literal:: - - fix ID group-ID style args keyword value ... - -* ID, group-ID are documented in :doc:`fix ` command -* style = *electrode/conp* or *electrode/conq* or *electrode/thermo* -* args = arguments used by a particular style - - .. parsed-literal:: - - *electrode/conp* args = potential eta - *electrode/conq* args = charge eta - *electrode/thermo* args = potential eta *temp* values - potential = electrode potential - charge = electrode charge - eta = reciprocal width of electrode charge smearing - *temp* values = T_v tau_v rng_v - T_v = temperature of thermo-potentiostat - tau_v = time constant of thermo-potentiostat - rng_v = integer used to initialize random number generator - -* zero or more keyword/value pairs may be appended -* keyword = *symm* or *couple* or *etypes* or *ffield* or *write_mat* or *write_inv* or *read_mat* or *read_inv* - -.. parsed-literal:: - - *symm* value = *on* or *off* - turn on/off charge neutrality constraint for the electrodes - *couple* values = group-ID val - group-ID = group of atoms treated as additional electrode - val = electric potential or charge on this electrode - *etypes* values = type - type = atom type (can be a range) exclusive to the electrode for optimized neighbor lists - *ffield* value = *on* or *off* - turn on/off finite-field implementation - *write_mat* value = filename - filename = file to which to write elastance matrix - *write_inv* value = filename - filename = file to which to write inverted matrix - *read_mat* value = filename - filename = file from which to read elastance matrix - *read_inv* value = filename - filename = file from which to read inverted matrix - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix fxconp bot electrode/conp -1.0 1.805 couple top 1.0 couple ref 0.0 write_inv inv.csv symm on - fix fxconp electrodes electrode/conq 0.0 1.805 - fix fxconp bot electrode/thermo -1.0 1.805 temp 298 100 couple top 1.0 - -Description -""""""""""" - -fix electrode/conp mode implements a constant potential method (CPM) -(:ref:`Siepmann `, :ref:`Reed `). Charges of groups specified -via group-ID and optionally with the `couple` keyword are adapted to meet their respective -potential at every time step. An arbitrary number of electrodes can be set but -the respective groups may not overlap. Electrode charges have a Gaussian charge -distribution with reciprocal width eta. The energy minimization is achieved via -matrix inversion :ref:`(Wang) `. - -fix electrode/conq enforces a total charge specified in the input on each electrode. The energy is -minimized w.r.t. the charge distribution within the electrode. - -fix electrode/thermo implements a thermo-potentiostat :ref:`(Deissenbeck) -`. Temperature and time constant of the thermo-potentiostat need -to be specified using the temp keyword. Currently, only two electrodes are possible with -this style. - -This fix necessitates the use of a long range solver that calculates and provides the matrix -of electrode-electrode interactions and a vector of electrode-electrolyte -interactions. The Kspace styles *ewald/electrode*, *pppm/electrode* and -*pppm/electrode/intel* are created specifically for this task -:ref:`(Ahrens-Iwers) `. - -For systems with non-periodic boundaries in one or two directions dipole -corrections are available with the :doc:`kspace_modify `. For -ewald/electrode a two-dimensional Ewald summation :ref:`(Hu) ` can be used -by setting "slab ew2d": - -.. code-block:: LAMMPS - - kspace_modify slab - kspace_modify wire - kspace_modify slab ew2d - -Two implementations for the calculation of the elastance matrix are available -with pppm and can be selected using the *amat onestep/twostep* keyword. -*onestep* is the default; *twostep* can be faster for large electrodes and a -moderate mesh size but requires more memory. - -.. code-block:: LAMMPS - - kspace_modify amat onestep/twostep - - -The *fix_modify tf* option enables the Thomas-Fermi metallicity model -(:ref:`Scalfi `) and allows parameters to be set for each atom type. - -.. code-block:: LAMMPS - - fix_modify ID tf type length voronoi - - -If this option is used parameters must be set for all atom types of the electrode. - -The *fix_modify timer* option turns on (off) additional timer outputs in the log -file, for code developers to track optimization. - -.. code-block:: LAMMPS - - fix_modify ID timer on/off - -The *fix_modify set* options allow calculated quantities to be accessed via -internal variables. Currently four types of quantities can be accessed: - -.. code-block:: LAMMPS - - fix-modify ID set v group-ID variablename - fix-modify ID set qsb group-ID variablename - fix-modify ID set mc group-ID1 group-ID2 variablename - fix-modify ID set me group-ID1 group-ID2 variablename - -One use case is to output the potential that is internally calculated and -applied to each electrode group by *fix electrode/conq* or *fix electrode/thermo*. -For that case the *v* option makes *fix electrode* update the variable -*variablename* with the potential applied to group *group-ID*, where *group-ID* -must be a group whose charges are updated by *fix electrode* and *variablename* -must be an internal-style variable: - -.. code-block:: LAMMPS - - fix conq bot electrode/conq -1.0 1.979 couple top 1.0 - variable vbot internal 0.0 - fix_modify conq set v bot vbot - -The *qsb* option similarly outputs the total updated charge of the group if its -potential were 0.0V. The *mc* option requires two *group-IDs*, and outputs the -entry \{*group-ID1*, *group-ID2*\} of the (symmetric) *macro-capacitance* matrix -(MC) which relates the electrodes' applied potentials (V), total charges (Q), and -total charges at 0.0 V (Qsb): - -.. math:: - - \mathbf{Q} = \mathbf{Q}_{SB} + \mathbf{MC} \cdot \mathbf{V} - -Lastly, the *me* option also requires two *group-IDs* and outputs the entry -\{*group-ID1*, *group-ID2*\} of the *macro-elastance* matrix, which is the -inverse of the macro-capacitance matrix. (As the names denote, the -macro-capacitance matrix gives electrode charges from potentials, and the -macro-elastance matrix gives electrode potentials from charges). - -.. warning:: - - Positions of electrode particles have to be immobilized at all times. - -The parallelization for the fix works best if electrode atoms are evenly -distributed across processors. For a system with two electrodes at the bottom -and top of the cell this can be achieved with *processors * * 2*, or with the -line - -.. code-block:: LAMMPS - - if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" - -which avoids an error if the script is run on an odd number of processors (such -as on just one processor for testing). - ----------- - -.. include:: accel_styles.rst - ----------- - -.. _Siepmann: - -**(Siepmann)** Siepmann and Sprik, J. Chem. Phys. 102, 511 (1995). - -.. _Reed3: - -**(Reed)** Reed *et al.*, J. Chem. Phys. 126, 084704 (2007). - -.. _Wang5: - -**(Wang)** Wang *et al.*, J. Chem. Phys. 141, 184102 (2014). - -.. _Deissenbeck: - -**(Deissenbeck)** Deissenbeck *et al.*, Phys. Rev. Letters 126, 136803 (2021). - -.. _Ahrens-Iwers: - -**(Ahrens-Iwers)** Ahrens-Iwers and Meissner, J. Chem. Phys. 155, 104104 (2021). - -.. _Hu: - -**(Hu)** Hu, J. Chem. Theory Comput. 10, 5254 (2014). - -.. _Scalfi: - -**(Scalfi)** Scalfi *et al.*, J. Chem. Phys., 153, 174704 (2020). - diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst index 46d5cd89bb..56e86208cd 100644 --- a/doc/src/fix_halt.rst +++ b/doc/src/fix_halt.rst @@ -173,7 +173,7 @@ the :doc:`run ` command. Restrictions """""""""""" -The *diskfree* attribute is currently only supported on Linux, MacOSX, and BSD. +The *diskfree* attribute is currently only supported on Linux, macOS, and \*BSD. Related commands """""""""""""""" diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index 6a6ff9aa87..5e13d25971 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -90,6 +90,12 @@ coordinates are transferred. However, one could use this strategy to define an external potential acting on the atoms that are moved by i-PI. +Since the i-PI code uses atomic units internally, this fix needs to +convert LAMMPS data to and from its :doc:`specified units ` +accordingly when communicating with i-PI. This is not possible for +reduced units ("units lj") and thus *fix ipi* will stop with an error in +this case. + This fix is part of the MISC package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. diff --git a/doc/src/fix_nvt_sllod.rst b/doc/src/fix_nvt_sllod.rst index 04e60057a1..c9676e1c8b 100644 --- a/doc/src/fix_nvt_sllod.rst +++ b/doc/src/fix_nvt_sllod.rst @@ -17,7 +17,15 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * nvt/sllod = style name of this fix command -* additional thermostat related keyword/value pairs from the :doc:`fix nvt ` command can be appended +* zero or more keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = *psllod* + *psllod* value = *no* or *yes* = use SLLOD or p-SLLOD variant, respectively + +* additional thermostat related keyword/value pairs from the :doc:`fix nvt ` + command can be appended Examples """""""" @@ -61,22 +69,27 @@ large x velocity. These velocities do not contribute to the thermal consistent. The SLLOD equations of motion, originally proposed by Hoover and Ladd -(see :ref:`(Evans and Morriss) `), were proven to be -equivalent to Newton's equations of motion for shear flow by -:ref:`(Evans and Morriss) `. They were later shown to generate -the desired velocity gradient and the correct production of work by -stresses for all forms of homogeneous flow by :ref:`(Daivis and Todd) -`. -The LAMMPS implementation corresponds to the p-SLLOD variant -of SLLOD. :ref:`(Edwards) `. -The equations of motion are coupled to a +(see :ref:`(Evans and Morriss) `), were proven to be equivalent +to Newton's equations of motion for shear flow by :ref:`(Evans and +Morriss) `. They were later shown to generate the desired +velocity gradient and the correct production of work by stresses for all +forms of homogeneous flow by :ref:`(Daivis and Todd) `. + +.. versionchanged:: TBD + +For the default (*psllod* = *no*), the LAMMPS implementation adheres to +the standard SLLOD equations of motion, as defined by :ref:`(Evans and +Morriss) `. The option *psllod* = *yes* invokes the slightly +different SLLOD variant first introduced by :ref:`(Tuckerman et al.) +` as g-SLLOD and later by :ref:`(Edwards) ` as +p-SLLOD. In all cases, the equations of motion are coupled to a Nose/Hoover chain thermostat in a velocity Verlet formulation, closely following the implementation used for the :doc:`fix nvt ` command. .. note:: - A recent (2017) book by :ref:`(Daivis and Todd) ` + A recent (2017) book by :ref:`(Todd and Daivis) ` discusses use of the SLLOD method and non-equilibrium MD (NEMD) thermostatting generally, for both simple and complex fluids, e.g. molecular systems. The latter can be tricky to do correctly. @@ -159,7 +172,7 @@ Restrictions """""""""""" This fix works best without Nose-Hoover chain thermostats, i.e. using -tchain = 1. Setting tchain to larger values can result in poor +*tchain* = 1. Setting *tchain* to larger values can result in poor equilibration. Related commands @@ -171,7 +184,7 @@ Related commands Default """"""" -Same as :doc:`fix nvt `, except tchain = 1. +Same as :doc:`fix nvt `, except *tchain* = 1, psllod = *no*. ---------- @@ -183,11 +196,16 @@ Same as :doc:`fix nvt `, except tchain = 1. **(Daivis and Todd)** Daivis and Todd, J Chem Phys, 124, 194103 (2006). +.. _Todd-sllod: + +**(Todd and Daivis)** Todd and Daivis, Nonequilibrium Molecular Dynamics (book), +Cambridge University Press, (2017) https://doi.org/10.1017/9781139017848. + +.. _Tuckerman: + +**(Tuckerman et al.)** Tuckerman, Mundy, Balasubramanian, and Klein, J Chem Phys 106, 5615 (1997). + .. _Edwards: **(Edwards)** Edwards, Baig, and Keffer, J Chem Phys 124, 194104 (2006). -.. _Daivis-sllod: - -**(Daivis and Todd)** Daivis and Todd, Nonequilibrium Molecular Dynamics (book), -Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017). diff --git a/doc/src/fix_nvt_sllod_eff.rst b/doc/src/fix_nvt_sllod_eff.rst index 7500735054..dd4dd469ef 100644 --- a/doc/src/fix_nvt_sllod_eff.rst +++ b/doc/src/fix_nvt_sllod_eff.rst @@ -12,7 +12,15 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * nvt/sllod/eff = style name of this fix command -* additional thermostat related keyword/value pairs from the :doc:`fix nvt/eff ` command can be appended +* zero or more keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = *psllod* + *psllod* value = *no* or *yes* = use SLLOD or p-SLLOD variant, respectively + +* additional thermostat related keyword/value pairs from the :doc:`fix + nvt/eff ` command may be appended, too. Examples """""""" @@ -25,18 +33,20 @@ Examples Description """"""""""" -Perform constant NVT integration to update positions and velocities -each timestep for nuclei and electrons in the group for the :doc:`electron force field ` model, using a Nose/Hoover temperature +Perform constant NVT integration to update positions and velocities each +timestep for nuclei and electrons in the group for the :doc:`electron +force field ` model, using a Nose/Hoover temperature thermostat. V is volume; T is temperature. This creates a system trajectory consistent with the canonical ensemble. -The operation of this fix is exactly like that described by the :doc:`fix nvt/sllod ` command, except that the radius and +The operation of this fix is exactly like that described by the +:doc:`fix nvt/sllod ` command, except that the radius and radial velocity of electrons are also updated and thermostatted. Likewise the temperature calculated by the fix, using the compute it creates (as discussed in the :doc:`fix nvt, npt, and nph ` doc -page), is performed with a :doc:`compute temp/deform/eff ` command that includes -the eFF contribution to the temperature from the electron radial -velocity. +page), is performed with a :doc:`compute temp/deform/eff +` command that includes the eFF contribution to +the temperature from the electron radial velocity. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/fix_pair.rst b/doc/src/fix_pair.rst index abb44718cd..44c91f18ee 100644 --- a/doc/src/fix_pair.rst +++ b/doc/src/fix_pair.rst @@ -1,7 +1,7 @@ .. index:: fix pair fix pair command -======================= +================ Syntax """""" @@ -47,7 +47,12 @@ These are example use cases: The *N* argument determines how often the fix is invoked. The *pstyle* argument is the name of the pair style. It can be a -sub-style used in a :doc:`pair_style hybrid ` command. +sub-style used in a :doc:`pair_style hybrid ` command. If +there are multiple sub-styles using the same pair style, then *pstyle* +should be specified as "style:N", where *N* is the number of the +instance of the pair style you wish monitor (e.g., the first or second). +For example, *pstyle* could be specified as "pace/extrapolation" or +"amoeba" or "eam:1" or "eam:2". One or more *name/flag* pairs of arguments follow. Each *name* is a per-atom quantity which the pair style must recognize as an extraction diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 9735284280..838b9812ad 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -156,6 +156,8 @@ This fix is part of the REPLICA package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +Fix pid cannot be used with :doc:`lj units `. + A PIMD simulation can be initialized with a single data file read via the :doc:`read_data ` command. However, this means all quasi-beads in a ring polymer will have identical positions and diff --git a/doc/src/fix_setforce.rst b/doc/src/fix_setforce.rst index f899b63aa5..e115c52991 100644 --- a/doc/src/fix_setforce.rst +++ b/doc/src/fix_setforce.rst @@ -129,8 +129,9 @@ non-zero force to atoms during a minimization. Restrictions """""""""""" -The fix *setforce/spin* only makes sense when LAMMPS was built with the -SPIN package. +Fix *setforce/spin* is part of the SPIN package. It is only +enabled if LAMMPS was built with that package. See the :doc:`Build +package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst new file mode 100644 index 0000000000..fd6f8beab4 --- /dev/null +++ b/doc/src/fix_sgcmc.rst @@ -0,0 +1,188 @@ +.. index:: fix sgcmc + +fix sgcmc command +================= + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID sgcmc every_nsteps swap_fraction temperature deltamu ... + +* ID, group-ID are documented in :doc:`fix ` command +* sgcmc = style name of this fix command +* every_nsteps = number of MD steps between MC cycles +* swap_fraction = fraction of a full MC cycle carried out at each call (a value of 1.0 will perform as many trial moves as there are atoms) +* temperature = temperature that enters Boltzmann factor in Metropolis criterion (usually the same as MD temperature) +* deltamu = chemical potential difference(s) (`N-1` values must be provided, with `N` being the number of elements) +* Zero or more keyword/value pairs may be appended to fix definition line: + + .. parsed-literal:: + + keyword = *variance* or *randseed* or *window_moves* or *window_size* + *variance* kappa conc1 [conc2] ... [concN] + kappa = variance constraint parameter + conc1,conc2,... = target concentration(s) in the range 0.0-1.0 (*N-1* values must be provided, with *N* being the number of elements) + *randseed* N + N = seed for pseudo random number generator + *window_moves* N + N = number of times sampling window is moved during one MC cycle + *window_size* frac + frac = size of sampling window (must be between 0.5 and 1.0) + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix mc all sgcmc 50 0.1 400.0 -0.55 + fix vc all sgcmc 20 0.2 700.0 -0.7 randseed 324234 variance 2000.0 0.05 + fix 2 all sgcmc 20 0.1 700.0 -0.7 window_moves 20 + +Description +""""""""""" + +.. versionadded:: 22Dec2022 + +This command allows to carry out parallel hybrid molecular +dynamics/Monte Carlo (MD/MC) simulations using the algorithms described +in :ref:`(Sadigh1) `. Simulations can be carried out in either +the semi-grand canonical (SGC) or variance constrained semi-grand +canonical (VC-SGC) ensemble :ref:`(Sadigh2) `. Only atom type +swaps are performed by the SGCMC fix. Relaxations are accounted for by +the molecular dynamics integration steps. + +This fix can be used with standard multi-element EAM potentials +(:doc:`pair styles eam/alloy or eam/fs `) + +The SGCMC fix can handle Finnis/Sinclair type EAM potentials where +:math:`\rho(r)` is atom-type specific, such that different elements can +contribute differently to the total electron density at an atomic site +depending on the identity of the element at that atomic site. + +------------ + +If this fix is applied, the regular MD simulation will be interrupted in +defined intervals to carry out a fraction of a Monte Carlo (MC) +cycle. The interval is set using the parameter *every_nsteps* which +determines how many MD integrator steps are taken between subsequent +calls to the MC routine. + +It is possible to carry out pure lattice MC simulations by setting +*every_nsteps* to 1 and not defining an integration fix such as NVE, +NPT etc. In that case, the particles will not move and only the MC +routine will be called to perform atom type swaps. + +The parameter *swap_fraction* determines how many MC trial steps are carried +out every time the MC routine is entered. It is measured in units of full MC +cycles where one full cycle, *swap_fraction=1*, corresponds to as many MC +trial steps as there are atoms. + +------------ + +The parameter *temperature* specifies the temperature that is used +to evaluate the Metropolis acceptance criterion. While it usually +should be set to the same value as the MD temperature there are cases +when it can be useful to use two different values for at least part of +the simulation, e.g., to speed up equilibration at low temperatures. + +------------ + +The parameter *deltamu* is used to set the chemical potential difference +in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). By +convention it is the difference of the chemical potentials of elements +`B`, `C` ..., with respect to element A. When the simulation includes +`N` elements, `N-1` values must be specified. + +------------ + +The variance-constrained SGC MC algorithm is activated if the keyword +*variance* is used. In that case the fix parameter *deltamu* determines +the effective average constraint in the parallel VC-SGC MC algorithm +(parameter :math:`\delta\mu_0` in Eq. (20) of :ref:`Sadigh1 +`). The parameter *kappa* specifies the variance constraint +(see Eqs. (20-21) in :ref:`Sadigh1 `). + +The parameter *conc* sets the target concentration (parameter +:math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `). The atomic +concentrations refer to components `B`, `C` ..., with `A` being set +automatically. When the simulation includes `N` elements, `N-1` +concentration values must be specified. + +------------ + +There are several technical parameters that can be set via optional flags. + +*randseed* is expected to be a positive integer number and is used +to initialize the random number generator on each processor. + +*window_size* controls the size of the sampling window in a parallel MC +simulation. The size has to lie between 0.5 and 1.0. Normally, this +parameter should be left unspecified which instructs the code to choose +the optimal window size automatically (see Sect. III.B and Figure 6 in +:ref:`Sadigh1 ` for details). + +The number of times the window is moved during a MC cycle is set using +the parameter *window_moves* (see Sect. III.B in :ref:`Sadigh1 +` for details). + +------------ + +Restart, fix_modify, output, run start/stop, minimize info +"""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to restart files. + +The MC routine keeps track of the global concentration(s) as well as the +number of accepted and rejected trial swaps during each MC step. These +values are provided by the sgcmc fix in the form of a global vector that +can be accessed by various :doc:`output commands ` +components of the vector represent the following quantities: + +* 1 = The absolute number of accepted trial swaps during the last MC step +* 2 = The absolute number of rejected trial swaps during the last MC step +* 3 = The current global concentration of species *A* (= number of atoms of type 1 / total number of atoms) +* 4 = The current global concentration of species *B* (= number of atoms of type 2 / total number of atoms) +* ... +* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) + +Restrictions +"""""""""""" + +This fix is part of the MC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. + +At present the fix provides optimized subroutines for EAM type +potentials (see above) that calculate potential energy changes due to +*local* atom type swaps very efficiently. Other potentials are +supported by using the generic potential functions. This, however, will +lead to exceedingly slow simulations since it implies that the +energy of the *entire* system is recomputed at each MC trial step. If +other potentials are to be used it is strongly recommended to modify and +optimize the existing generic potential functions for this purpose. +Also, the generic energy calculation can not be used for parallel +execution i.e. it only works with a single MPI process. + +------------ + +Default +""""""" + +The optional parameters default to the following values: + +* *randseed* = 324234 +* *window_moves* = 8 +* *window_size* = automatic + +------------ + +.. _Sadigh1: + +**(Sadigh1)** B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz, Phys. Rev. B **85**, 184203 (2012) + +.. _Sadigh2: + +**(Sadigh2)** B. Sadigh and P. Erhart, Phys. Rev. B **86**, 134204 (2012) diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst index d146321395..e75f33bb4e 100644 --- a/doc/src/fix_ttm.rst +++ b/doc/src/fix_ttm.rst @@ -183,29 +183,32 @@ embedded within a larger continuum representation of the electronic subsystem. The *set* keyword specifies a *Tinit* temperature value to initialize -the value stored on all grid points. +the value stored on all grid points. By default the temperatures +are all zero when the grid is created. The *infile* keyword specifies an input file of electronic temperatures -for each grid point to be read in to initialize the grid. By default -the temperatures are all zero when the grid is created. The input file -is a text file which may have comments starting with the '#' character. -Each line contains four numeric columns: ix,iy,iz,Temperature. Empty -or comment-only lines will be ignored. The -number of lines must be equal to the number of user-specified grid -points (Nx by Ny by Nz). The ix,iy,iz are grid point indices ranging -from 0 to nxnodes-1 inclusive in each dimension. The lines can appear -in any order. For example, the initial electronic temperatures on a 1 -by 2 by 3 grid could be specified in the file as follows: +for each grid point to be read in to initialize the grid, as an alternative +to using the *set* keyword. + +The input file is a text file which may have comments starting with +the '#' character. Each line contains four numeric columns: +ix,iy,iz,Temperature. Empty or comment-only lines will be +ignored. The number of lines must be equal to the number of +user-specified grid points (Nx by Ny by Nz). The ix,iy,iz are grid +point indices ranging from 1 to Nxyz inclusive in each dimension. The +lines can appear in any order. For example, the initial electronic +temperatures on a 1 by 2 by 3 grid could be specified in the file as +follows: .. parsed-literal:: # UNITS: metal COMMENT: initial electron temperature - 0 0 0 1.0 - 0 0 1 1.0 - 0 0 2 1.0 - 0 1 0 2.0 - 0 1 1 2.0 - 0 1 2 2.0 + 1 1 1 1.0 + 1 1 2 1.0 + 1 1 3 1.0 + 1 2 1 2.0 + 1 2 2 2.0 + 1 2 3 2.0 where the electronic temperatures along the y=0 plane have been set to 1.0, and the electronic temperatures along the y=1 plane have been set @@ -223,17 +226,31 @@ units used. The *outfile* keyword has 2 values. The first value *Nout* triggers output of the electronic temperatures for each grid point every Nout -timesteps. The second value is the filename for output which will -be suffixed by the timestep. The format of each output file is exactly +timesteps. The second value is the filename for output, which will be +suffixed by the timestep. The format of each output file is exactly the same as the input temperature file. It will contain a comment in the first line reporting the date the file was created, the LAMMPS units setting in use, grid size and the current timestep. -Note that the atomic temperature for atoms in each grid cell can also -be computed and output by the :doc:`fix ave/chunk ` -command using the :doc:`compute chunk/atom ` -command to create a 3d array of chunks consistent with the grid used -by this fix. +.. note:: + + The fix ttm/grid command does not support the *outfile* keyword. + Instead you can use the :doc:`dump grid ` command to output + the electronic temperature on the distributed grid to a dump file or + the :doc:`restart ` command which creates a file specific + to this fix which the :doc:`read restart ` command + reads. The file has the same format as the file the *infile* option + reads. + +For the fix ttm and fix ttm/mod commands, the corresponding atomic +temperature for atoms in each grid cell can be computed and output by +the :doc:`fix ave/chunk ` command using the +:doc:`compute chunk/atom ` command to create a 3d +array of chunks consistent with the grid used by this fix. + +For the fix ttm/grid command the same thing can be done using the +:doc:`fix ave/grid ` command and its per-grid values can +be output via the :doc:`dump grid ` command. ---------- @@ -339,19 +356,25 @@ ignored. The lines with the even numbers are treated as follows: Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -These fixes write the state of the electronic subsystem and the energy -exchange between the subsystems to :doc:`binary restart files -`. See the :doc:`read_restart ` command for -info on how to re-specify a fix in an input script that reads a -restart file, so that the operation of the fix continues in an -uninterrupted fashion. Note that the restart script must define the -same size grid as the original script. +The fix ttm and fix ttm/mod commands write the state of the electronic +subsystem and the energy exchange between the subsystems to +:doc:`binary restart files `. The fix ttm/grid command does +not yet support writing of its distributed grid to a restart file. -Because the state of the random number generator is not saved in the -restart files, this means you cannot do "exact" restarts with this -fix, where the simulation continues on the same as if no restart had -taken place. However, in a statistical sense, a restarted simulation -should produce the same behavior. +See the :doc:`read_restart ` command for info on how to +re-specify a fix in an input script that reads a restart file, so that +the operation of the fix continues in an uninterrupted fashion. Note +that the restart script must define the same size grid as the original +script. + +The fix ttm/grid command also outputs an auxiliary file each time a +restart file is written, with the electron temperatures for each grid +cell. The format of this file is the same as that read by the +*infile* option explained above. The filename is the same as the +restart filename with ".ttm" appended. This auxiliary file can be +read in for a restarted run by using the *infile* option for the fix +ttm/grid command, following the :doc:`read_restart ` +command. None of the :doc:`fix_modify ` options are relevant to these fixes. @@ -371,6 +394,14 @@ electronic subsystem energies reported at the end of the timestep. The vector values calculated are "extensive". +The fix ttm/grid command also outputs a per-grid vector which stores +the electron temperature for each grid cell in temperature :doc:`units +`. which can be accessed by various :doc:`output commands +`. The length of the vector (distributed across all +processors) is Nx * Ny * Nz. For access by other commands, the name +of the single grid produced by fix ttm/grid is "grid". The name of +its per-grid data is "data". + No parameter of the fixes can be used with the *start/stop* keywords of the :doc:`run ` command. The fixes are not invoked during :doc:`energy minimization `. @@ -385,6 +416,15 @@ package ` page for more info. As mentioned above, these fixes require 3d simulations and orthogonal simulation boxes periodic in all 3 dimensions. +These fixes used a random number generator to Langevin thermostat the +electron temperature. This means you will not get identical answers +when running on different numbers of processors or when restarting a +simulation (even on the same number of processors). However, in a +statistical sense, simulations on different processor counts and +restarted simulation should produce results which are statistically +the same. + + Related commands """""""""""""""" diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst index 6c48cb5f12..d5fd794020 100644 --- a/doc/src/fix_viscous.rst +++ b/doc/src/fix_viscous.rst @@ -1,8 +1,11 @@ .. index:: fix viscous +.. index:: fix viscous/kk fix viscous command =================== +Accelerator Variants: *viscous/kk* + Syntax """""" @@ -84,6 +87,10 @@ more easily be used as a thermostat. ---------- +.. include:: accel_styles.rst + +---------- + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index d886fa7dab..07490ecf64 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -1333,13 +1333,13 @@ For example, Citation of OpenKIM IMs """"""""""""""""""""""" -When publishing results obtained using OpenKIM IMs researchers are requested -to cite the OpenKIM project :ref:`(Tadmor) `, KIM API -:ref:`(Elliott) `, and the specific IM codes used in the simulations, -in addition to the relevant scientific references for the IM. The citation -format for an IM is displayed on its page on -`OpenKIM `_ along with the corresponding BibTex file, and -is automatically added to the LAMMPS citation reminder. +When publishing results obtained using OpenKIM IMs researchers are +requested to cite the OpenKIM project :ref:`(Tadmor) `, +KIM API :ref:`(Elliott) `, and the specific IM codes used in +the simulations, in addition to the relevant scientific references for +the IM. The citation format for an IM is displayed on its page on +`OpenKIM `_ along with the corresponding BibTex +file, and is automatically added to the LAMMPS citation reminder. Citing the IM software (KIM infrastructure and specific PM or SM codes) used in the simulation gives credit to the researchers who developed them and enables @@ -1348,15 +1348,15 @@ open source efforts like OpenKIM to function. Restrictions """""""""""" -The *kim* command is part of the KIM package. It is only enabled if LAMMPS is -built with that package. A requirement for the KIM package, is the KIM API -library that must be downloaded from the -`OpenKIM website `_ and installed before LAMMPS is +The *kim* command is part of the KIM package. It is only enabled if +LAMMPS is built with that package. A requirement for the KIM package, +is the KIM API library that must be downloaded from the `OpenKIM website +`_ and installed before LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package is a -dependency that is automatically downloaded and installed. The *kim query* -command requires the *libcurl* library to be installed. The *kim property* -command requires *Python* 3.6 or later and the *kim-property* python package to -be installed. See the KIM section of the +dependency that is automatically downloaded and installed. The *kim +query* command requires the *libcurl* library to be installed. The *kim +property* command requires *Python* 3.6 or later and the *kim-property* +python package to be installed. See the KIM section of the :doc:`Packages details ` for details. Furthermore, when using *kim* command to run KIM SMs, any packages required by diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 3c6fccc285..2d3921e281 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -51,7 +51,6 @@ Syntax *slab* value = volfactor or *nozforce* volfactor = ratio of the total extended volume used in the 2d approximation compared with the volume of the simulation domain - *ew2d* EW2D correction (available with ELECTRODE package) *nozforce* turns off kspace forces in the z direction *splittol* value = tol tol = relative size of two eigenvalues (see discussion below) @@ -381,18 +380,22 @@ solver is set up. The *slab* keyword allows an Ewald or PPPM solver to be used for a systems that are periodic in x,y but non-periodic in z - a -:doc:`boundary ` setting of "boundary p p f". This is done by -treating the system as if it were periodic in z, but inserting empty -volume between atom slabs and removing dipole inter-slab interactions -so that slab-slab interactions are effectively turned off. The -volfactor value sets the ratio of the extended dimension in z divided -by the actual dimension in z. The recommended value is 3.0. A larger -value is inefficient; a smaller value introduces unwanted slab-slab +:doc:`boundary ` setting of "boundary p p f". This is done +by treating the system as if it were periodic in z, but inserting +empty volume between atom slabs and removing dipole inter-slab +interactions so that slab-slab interactions are effectively turned +off. The volfactor value sets the ratio of the extended dimension in +z divided by the actual dimension in z. It must be a value >= 1.0. A +value of 1.0 (the default) means the slab approximation is not used. + +The recommended value for volfactor is 3.0. A larger value is +inefficient; a smaller value introduces unwanted slab-slab interactions. The use of fixed boundaries in z means that the user must prevent particle migration beyond the initial z-bounds, typically by providing a wall-style fix. The methodology behind the *slab* -option is explained in the paper by :ref:`(Yeh) `. The *slab* option -is also extended to non-neutral systems :ref:`(Ballenegger) `. +option is explained in the paper by :ref:`(Yeh) `. The *slab* +option is also extended to non-neutral systems :ref:`(Ballenegger) +`. An alternative slab option can be invoked with the *nozforce* keyword in lieu of the volfactor. This turns off all kspace forces in the z @@ -402,8 +405,8 @@ boundaries can be set using :doc:`boundary ` (the slab approximation in not needed). The *slab* keyword is not currently supported by Ewald or PPPM when using a triclinic simulation cell. The slab correction has also been extended to point dipole interactions -:ref:`(Klapp) ` in :doc:`kspace_style ` *ewald/disp*, -*ewald/dipole*, and *pppm/dipole*\ . +:ref:`(Klapp) ` in :doc:`kspace_style ` +*ewald/disp*, *ewald/dipole*, and *pppm/dipole*\ . .. note:: @@ -448,15 +451,32 @@ Related commands Default """"""" -The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = -5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, -gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = -yes (MSM), pressure/scalar = yes (MSM), fftbench = no (PPPM), diff = -ik (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace -= -1.0, split = 0, tol = 1.0e-6, and disp/auto = no. For pppm/intel, -order = order/disp = 7. For scafacos settings, the scafacos tolerance -option depends on the method chosen, as documented above. The -scafacos fmm_tuning default = 0. +The option defaults are as follows: + +* compute = yes +* cutoff/adjust = yes (MSM) +* diff = ik (PPPM) +* disp/auto = no +* fftbench = no (PPPM) +* force = -1.0, +* force/disp/kspace = -1.0 +* force/disp/real = -1.0 +* gewald = gewald/disp = 0.0 +* mesh = mesh/disp = 0 0 0 +* minorder = 2 +* mix/disp = pair +* order = 10 (MSM) +* order = order/disp = 5 (PPPM) +* order = order/disp = 7 (PPPM/intel) +* overlap = yes +* pressure/scalar = yes (MSM) +* slab = 1.0 +* split = 0 +* tol = 1.0e-6 + +For scafacos settings, the scafacos tolerance option depends on the +method chosen, as documented above. The scafacos fmm_tuning default += 0. ---------- diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index cbaa82d547..38a6fce375 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -283,7 +283,7 @@ parameters and how to choose them is described in ---------- The *electrode* styles add methods that are required for the constant potential -method implemented in :doc:`fix electrode/* `. The styles +method implemented in :doc:`fix electrode/* `. The styles *ewald/electrode*, *pppm/electrode* and *pppm/electrode/intel* are available. These styles do not support the `kspace_modify slab nozforce` command. diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index 57e4926611..9e3d705101 100644 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -25,10 +25,10 @@ Examples .. code-block:: LAMMPS labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#" - labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """ labelmap atom $(label2type(atom,carbon)) C # change type label from 'carbon' to 'C' labelmap clear labelmap write mymap.include + labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """ Description """"""""""" diff --git a/doc/src/lepton_expression.rst b/doc/src/lepton_expression.rst new file mode 100644 index 0000000000..9ecebc921e --- /dev/null +++ b/doc/src/lepton_expression.rst @@ -0,0 +1,122 @@ + +Lepton expression syntax and features +""""""""""""""""""""""""""""""""""""" + +Lepton supports the following operators in expressions: + +.. table_from_list:: + :columns: 14 + + * \+ + * Add + * + * \- + * Subtract + * + * \* + * Multiply + * + * \/ + * Divide + * + * \^ + * Power + +The following mathematical functions are available: + +.. table_from_list:: + :columns: 4 + + * sqrt(x) + * Square root + * exp(x) + * Exponential + * log(x) + * Natural logarithm + * sin(x) + * Sine (angle in radians) + * cos(x) + * Cosine (angle in radians) + * sec(x) + * Secant (angle in radians) + * csc(x) + * Cosecant (angle in radians) + * tan(x) + * Tangent (angle in radians) + * cot(x) + * Cotangent (angle in radians) + * asin(x) + * Inverse sine (in radians) + * acos(x) + * Inverse cosine (in radians) + * atan(x) + * Inverse tangent (in radians) + * sinh(x) + * Hyperbolic sine + * cosh(x) + * Hyperbolic cosine + * tanh(x) + * Hyperbolic tangent + * erf(x) + * Error function + * erfc(x) + * Complementary Error function + * abs(x) + * Absolute value + * min(x,y) + * Minimum of two values + * max(x,y) + * Maximum of two values + * delta(x) + * delta(x) is 1 for `x = 0`, otherwise 0 + * step(x) + * step(x) is 0 for `x < 0`, otherwise 1 + +Numbers may be given in either decimal or exponential form. All of the +following are valid numbers: `5`, `-3.1`, `1e6`, and `3.12e-2`. + +As an extension to the standard Lepton syntax, it is also possible to +use LAMMPS :doc:`variables ` in the format "v_name". Before +evaluating the expression, "v_name" will be replaced with the value of +the variable "name". This is compatible with all kinds of scalar +variables, but not with vectors, arrays, local, or per-atom +variables. If necessary, a custom scalar variable needs to be defined +that can access the desired (single) item from a non-scalar variable. +As an example, the following lines will instruct LAMMPS to ramp +the force constant for a harmonic bond from 100.0 to 200.0 during the +next run: + +.. code-block:: LAMMPS + + variable fconst equal ramp(100.0, 200) + bond_style lepton + bond_coeff 1 1.5 "v_fconst * (r^2)" + +An expression may be followed by definitions for intermediate values that appear in the +expression. A semicolon ";" is used as a delimiter between value definitions. For example, +the expression: + +.. code-block:: C + + a^2+a*b+b^2; a=a1+a2; b=b1+b2 + +is exactly equivalent to + +.. code-block:: C + + (a1+a2)^2+(a1+a2)*(b1+b2)+(b1+b2)^2 + +The definition of an intermediate value may itself involve other +intermediate values. Whitespace and quotation characters ('\'' and '"') +are ignored. All uses of a value must appear *before* that value's +definition. For efficiency reasons, the expression string is parsed, +optimized, and then stored in an internal, pre-parsed representation for +evaluation. + +Evaluating a Lepton expression is typically between 2.5 and 5 times +slower than the corresponding compiled and optimized C++ code. If +additional speed or GPU acceleration (via GPU or KOKKOS) is required, +the interaction can be represented as a table. Suitable table files +can be created either internally using the :doc:`pair_write ` +or :doc:`bond_write ` command or through the Python scripts +in the :ref:`tools/tabulate ` folder. diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index 1b57a39064..217e0b6523 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -27,7 +27,7 @@ Syntax damping = fictitious magnetic damping for spin minimization (adim) *discrete_factor* value = factor factor = discretization factor for adaptive spin timestep (adim) - *integrator* value = *eulerimplicit* or *verlet* + *integrator* value = *eulerimplicit* or *verlet* or *leapfrog* or *eulerexplicit* time integration scheme for fire minimization *tmax* value = factor factor = maximum adaptive timestep for fire minimization (adim) @@ -127,27 +127,27 @@ procedure. The *spin_none* is a default value for *line* keyword for both *spin/lbfgs* and *spin/cg*\ . Convergence of *spin/lbfgs* can be more robust if *spin_cubic* line search is used. -The Newton *integrator* used for *fire* minimization can be selected -to be either the symplectic Euler (\ *eulerimplicit*\ ) or velocity -Verlet (\ *verlet*\ ). *tmax* defines the maximum value for the -adaptive timestep during a *fire* minimization. It is a multiplication -factor applied to the current :doc:`timestep ` (not in time -unit). For example, *tmax* = 4.0 with a :doc:`timestep ` of -2fs, means that the maximum value the timestep can reach during a *fire* -minimization is 4fs. -Note that parameter defaults has been chosen to be reliable in most cases, -but one should consider adjusting :doc:`timestep ` and *tmax* to -optimize the minimization for large or complex systems. Other -parameters of the *fire* minimization can be tuned (\ *tmin*, -*delaystep*, *dtgrow*, *dtshrink*, *alpha0*, and -*alphashrink*\ ). Please refer to the references describing the -:doc:`min_style ` *fire*. -An additional stopping criteria *vdfmax* is used by *fire* in order to avoid -unnecessary looping when it is reasonable to think the system will not -be relaxed further. Note that in this case the system will NOT have +The Newton *integrator* used for *fire* minimization can be selected to +be either the symplectic Euler (\ *eulerimplicit*\ ), velocity Verlet (\ +*verlet*\ ), Leapfrog (\ *leapfrog*\ ) or non-symplectic forward Euler +(\ *eulerexplicit* \). The keyword *tmax* defines the maximum value for +the adaptive timestep during a *fire* minimization. It is a +multiplication factor applied to the current :doc:`timestep ` +(not in time unit). For example, *tmax* = 4.0 with a :doc:`timestep +` of 2fs, means that the maximum value the timestep can reach +during a *fire* minimization is 4fs. Note that parameter defaults has +been chosen to be reliable in most cases, but one should consider +adjusting :doc:`timestep ` and *tmax* to optimize the +minimization for large or complex systems. Other parameters of the +*fire* minimization can be tuned (\ *tmin*, *delaystep*, *dtgrow*, +*dtshrink*, *alpha0*, and *alphashrink*\ ). Please refer to the +references describing the :doc:`min_style ` *fire*. An +additional stopping criteria *vdfmax* is used by *fire* in order to +avoid unnecessary looping when it is reasonable to think the system will +not be relaxed further. Note that in this case the system will NOT have reached your minimization criteria. This could happen when the system -comes to be stuck in a local basin of the phase space. *vdfmax* is -the maximum number of consecutive iterations with P(t) < 0. +comes to be stuck in a local basin of the phase space. *vdfmax* is the +maximum number of consecutive iterations with P(t) < 0. The :doc:`min_style ` *fire* is an optimized implementation of :doc:`min_style ` *fire/old*. It can however behave similarly diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst index 83519a2051..da8b802fd4 100644 --- a/doc/src/pair_coeff.rst +++ b/doc/src/pair_coeff.rst @@ -131,21 +131,21 @@ for csh, tcsh: -.. parsed-literal:: +.. code-block:: tcsh - % setenv LAMMPS_POTENTIALS /path/to/lammps/potentials + setenv LAMMPS_POTENTIALS /path/to/lammps/potentials bash: -.. parsed-literal:: +.. code-block:: bash - % export LAMMPS_POTENTIALS=/path/to/lammps/potentials + export LAMMPS_POTENTIALS=/path/to/lammps/potentials Windows: -.. parsed-literal:: +.. code-block:: console - % set LAMMPS_POTENTIALS="C:\\Path to LAMMPS\\Potentials" + set LAMMPS_POTENTIALS="C:\\Path to LAMMPS\\Potentials" The ``LAMMPS_POTENTIALS`` environment variable may contain paths to multiple folders, if they are separated by ";" on Windows and diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 4e0793467b..f22bc974b0 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -174,11 +174,11 @@ shifted force model described in :ref:`Fennell `, given by: E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c -where :math:`\alpha` is the damping parameter and erfc() is the -complementary error-function. The potential corrects issues in the -Wolf model (described below) to provide consistent forces and energies -(the Wolf potential is not differentiable at the cutoff) and smooth -decay to zero. +where :math:`\alpha` is the damping parameter and *erfc()* is the +complementary error-function. The potential corrects issues in the Wolf +model (described below) to provide consistent forces and energies (the +Wolf potential is not differentiable at the cutoff) and smooth decay to +zero. ---------- @@ -192,30 +192,32 @@ summation method, described in :ref:`Wolf `, given by: \frac{1}{2} \sum_{j \neq i} \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c -where :math:`\alpha` is the damping parameter, and erc() and erfc() are -error-function and complementary error-function terms. This potential -is essentially a short-range, spherically-truncated, +where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* +are error-function and complementary error-function terms. This +potential is essentially a short-range, spherically-truncated, charge-neutralized, shifted, pairwise *1/r* summation. With a manipulation of adding and subtracting a self term (for i = j) to the -first and second term on the right-hand-side, respectively, and a -small enough :math:`\alpha` damping parameter, the second term shrinks and -the potential becomes a rapidly-converging real-space summation. With -a long enough cutoff and small enough :math:`\alpha` parameter, the energy and -forces calculated by the Wolf summation method approach those of the +first and second term on the right-hand-side, respectively, and a small +enough :math:`\alpha` damping parameter, the second term shrinks and the +potential becomes a rapidly-converging real-space summation. With a +long enough cutoff and small enough :math:`\alpha` parameter, the energy +and forces calculated by the Wolf summation method approach those of the Ewald sum. So it is a means of getting effective long-range interactions with a short-range potential. ---------- -Style *coul/streitz* is the Coulomb pair interaction defined as part -of the Streitz-Mintmire potential, as described in :ref:`this paper `, in which charge distribution about an atom is modeled -as a Slater 1\ *s* orbital. More details can be found in the referenced +Style *coul/streitz* is the Coulomb pair interaction defined as part of +the Streitz-Mintmire potential, as described in :ref:`this paper +`, in which charge distribution about an atom is modeled as a +Slater 1\ *s* orbital. More details can be found in the referenced paper. To fully reproduce the published Streitz-Mintmire potential, -which is a variable charge potential, style *coul/streitz* must be -used with :doc:`pair_style eam/alloy ` (or some other -short-range potential that has been parameterized appropriately) via -the :doc:`pair_style hybrid/overlay ` command. Likewise, -charge equilibration must be performed via the :doc:`fix qeq/slater ` command. For example: +which is a variable charge potential, style *coul/streitz* must be used +with :doc:`pair_style eam/alloy ` (or some other short-range +potential that has been parameterized appropriately) via the +:doc:`pair_style hybrid/overlay ` command. Likewise, +charge equilibration must be performed via the :doc:`fix qeq/slater +` command. For example: .. code-block:: LAMMPS diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 54d1e4bca3..47c14fa813 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -1,17 +1,19 @@ .. index:: pair_style dpd/ext .. index:: pair_style dpd/ext/kk +.. index:: pair_style dpd/ext/omp .. index:: pair_style dpd/ext/tstat .. index:: pair_style dpd/ext/tstat/kk +.. index:: pair_style dpd/ext/tstat/omp pair_style dpd/ext command ========================== -Accelerator Variants: dpd/ext/kk +Accelerator Variants: dpd/ext/kk dpd/ext/omp pair_style dpd/ext/tstat command ================================ -Accelerator Variants: dpd/ext/tstat/kk +Accelerator Variants: dpd/ext/tstat/kk dpd/ext/tstat/omp Syntax """""" @@ -113,10 +115,10 @@ each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above: * A (force units) -* :math:`\gamma_{\perp}` (force/velocity units) * :math:`\gamma_{\parallel}` (force/velocity units) -* :math:`s_{\perp}` (unitless) +* :math:`\gamma_{\perp}` (force/velocity units) * :math:`s_{\parallel}` (unitless) +* :math:`s_{\perp}` (unitless) * :math:`r_c` (distance units) The last coefficient is optional. If not specified, the global DPD diff --git a/doc/src/pair_lepton.rst b/doc/src/pair_lepton.rst new file mode 100644 index 0000000000..34e7b20107 --- /dev/null +++ b/doc/src/pair_lepton.rst @@ -0,0 +1,170 @@ +.. index:: pair_style lepton +.. index:: pair_style lepton/omp +.. index:: pair_style lepton/coul +.. index:: pair_style lepton/coul/omp + +pair_style lepton command +========================= + +Accelerator Variants: *lepton/omp*, *lepton/coul/comp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *lepton* or *lepton/coul* +* args = list of arguments for a particular style + +.. parsed-literal:: + + *lepton* args = cutoff + cutoff = global cutoff for the interactions (distance units) + *lepton/coul* args = cutoff keyword + cutoff = global cutoff for the interactions (distance units) + zero or more keywords may be appended + keyword = *ewald* or *pppm* or *msm* or *dispersion* or *tip4p* + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lepton 2.5 + + pair_coeff * * "k*((r-r0)^2*step(r0-r)); k=200; r0=1.5" 2.0 + pair_coeff 1 2 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=1.0;sig=1.0" 1.12246204830937 + pair_coeff 2 2 "eps*(2.0*(sig/r)^9 - 3.0*(sig/r)^6);eps=1.0;sig=1.0" + pair_coeff 1 3 "zbl(13,6,r)" + pair_coeff 3 3 "(1.0-switch)*zbl(6,6,r)-switch*4.0*eps*((sig/r)^6);switch=0.5*(tanh(10.0*(r-sig))+1.0);eps=0.05;sig=3.20723" + + pair_style lepton/coul 2.5 + pair_coeff 1 1 "qi*qj/r" 4.0 + pair_coeff 1 2 "lj+coul; lj=4.0*eps*((sig/r)^12 - (sig/r)^6); eps=1.0; sig=1.0; coul=qi*qj/r" + + pair_style lepton/coul 2.5 pppm + kspace_style pppm 1.0e-4 + pair_coeff 1 1 "qi*qj/r*erfc(alpha*r); alpha=1.067" + +Description +""""""""""" + +.. versionadded:: TBD + +Pair styles *lepton* and *lepton/coul* compute pairwise interactions +between particles which depend solely on the distance and have a cutoff. +The potential function must be provided as an expression string using +"r" as the distance variable. With pair style *lepton/coul* one may +additionally reference the charges of the two atoms of the pair with +"qi" and "qj", respectively. Note that further constants in the +expression can be defined in the same string as additional expressions +separated by semi-colons as shown in the examples above. + +The expression `"200.0*(r-1.5)^2"` represents a harmonic potential +around the pairwise distance :math:`r_0` of 1.5 distance units and a +force constant *K* of 200.0 energy units: + +.. math:: + + U_{ij} = K (r-r_0)^2 + +The expression `"qi*qj/r"` represents a regular Coulombic potential with cutoff: + +.. math:: + + U_{ij} = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + +The `Lepton library `_, that the +*lepton* pair style interfaces with, evaluates this expression string at +run time to compute the pairwise energy. It also creates an analytical +representation of the first derivative of this expression with respect +to "r" and then uses that to compute the force between the pairs of +particles within the given cutoff. + +The following coefficients must be defined for each pair of atoms types +via the :doc:`pair_coeff ` command as in the examples above, +or in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: + +* Lepton expression (energy units) +* cutoff (distance units) + +The Lepton expression must be either enclosed in quotes or must not +contain any whitespace so that LAMMPS recognizes it as a single keyword. +More on valid Lepton expressions below. The last coefficient is +optional; it allows to set the cutoff for a pair of atom types to a +different value than the global cutoff. + +For pair style *lepton* only the "lj" value of the :doc:`special_bonds ` +settings apply in case the interacting pair is also connected with a bond. +The potential energy will *only* be added to the "evdwl" property. + +For pair style *lepton/coul* only the "coul" value of the :doc:`special_bonds ` +settings apply in case the interacting pair is also connected with a bond. +The potential energy will *only* be added to the "ecoul" property. + +In addition to the functions listed below, both pair styles support in +addition a custom "zbl(zi,zj,r)" function which computes the +Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion for +describing high-energy collisions between atoms. For details of the +function please see the documentation for :doc:`pair style zbl +`. The arguments of the function are the atomic numbers of +atom i (zi), atom j (zj) and the distance r. Please see the examples +above. + +---------- + +.. include:: lepton_expression.rst + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +Pair styles *lepton* and *lepton/coul* do not support mixing. Thus, +expressions for *all* I,J pairs must be specified explicitly. + +Only pair style *lepton* supports the :doc:`pair_modify shift ` +option for shifting the energy of the pair interaction so that it is +0 at the cutoff, pair style *lepton/coul* does *not*. + +The :doc:`pair_modify table ` options are not relevant for +the these pair styles. + +These pair styles do not support the :doc:`pair_modify tail +` option for adding long-range tail corrections to energy +and pressure. + +These pair styles write its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. + +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +These pair styles are part of the LEPTON package and only enabled if +LAMMPS was built with this package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`pair_style python `, +:doc:`pair_style table `, :doc:`pair_write ` + +Default +""""""" + +none diff --git a/doc/src/pair_morse.rst b/doc/src/pair_morse.rst index 686dd6e511..807882980d 100644 --- a/doc/src/pair_morse.rst +++ b/doc/src/pair_morse.rst @@ -107,7 +107,7 @@ I,J pairs must be specified explicitly. All of these pair styles support the :doc:`pair_modify ` shift option for the energy of the pair interaction. -The :doc:`pair_modify ` table options is not relevant for +The :doc:`pair_modify ` table options are not relevant for the Morse pair styles. None of these pair styles support the :doc:`pair_modify ` diff --git a/doc/src/pair_pace.rst b/doc/src/pair_pace.rst index 697a9965b6..01f7df63f6 100644 --- a/doc/src/pair_pace.rst +++ b/doc/src/pair_pace.rst @@ -1,6 +1,7 @@ .. index:: pair_style pace .. index:: pair_style pace/kk .. index:: pair_style pace/extrapolation +.. index:: pair_style pace/extrapolation/kk pair_style pace command ======================= @@ -127,6 +128,9 @@ but not more often than every 20 steps. On all other steps `pair_style pace recursive` will be used. +When using the pair style *pace/extrapolation* with the KOKKOS package on GPUs +product B-basis evaluator is always used and only *linear* ASI is supported. + ---------- See the :doc:`pair_coeff ` page for alternate ways @@ -186,4 +190,4 @@ recursive, chunksize = 4096, .. _Lysogorskiy2022: -**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, TBS (2022). +**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, arXiv:2212.08716 (2022). diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst new file mode 100644 index 0000000000..cb4edcb9e9 --- /dev/null +++ b/doc/src/pair_pod.rst @@ -0,0 +1,97 @@ +.. index:: pair_style pod + +pair_style pod command +======================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style pod + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style pod + pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + +Description +""""""""""" + +.. versionadded:: 22Dec2022 + +Pair style *pod* defines the proper orthogonal descriptor (POD) +potential :ref:`(Nguyen) `. The mathematical definition of +the POD potential is described from :doc:`fitpod `, which is +used to fit the POD potential to *ab initio* energy and force data. + +Only a single pair_coeff command is used with the *pod* style which +specifies a POD parameter file followed by a coefficient file. + +The coefficient file (``Ta_coefficients.pod``) contains coefficients for the +POD potential. The top of the coefficient file can contain any number of +blank and comment lines (start with #), but follows a strict format +after that. The first non-blank non-comment line must contain: + +* POD_coefficients: *ncoeff* + +This is followed by *ncoeff* coefficients, one per line. The coefficient +file is generated after training the POD potential using :doc:`fitpod +`. + +The POD parameter file (``Ta_param.pod``) can contain blank and comment lines +(start with #) anywhere. Each non-blank non-comment line must contain +one keyword/value pair. See :doc:`fitpod ` for the description +of all the keywords that can be assigned in the parameter file. + +As an example, if a LAMMPS indium phosphide simulation has 4 atoms +types, with the first two being indium and the third and fourth being +phophorous, the pair_coeff command would look like this: + +.. code-block:: LAMMPS + + pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P + +The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +The two filenames are for the parameter and coefficient files, respectively. +The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the +POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types +3 and 4 to the POD 'P' element. + +If a POD mapping value is specified as NULL, the mapping is not +performed. This can be used when a *pod* potential is used as part of +the *hybrid* pair style. The NULL values are placeholders for atom +types that will be used with other potentials. + +Examples about training and using POD potentials are found in the +directory lammps/examples/PACKAGES/pod. + +---------- + +Restrictions +"""""""""""" + +This style is part of the ML-POD package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. + +This pair style does not compute per-atom energies and per-atom stresses. + +Related commands +"""""""""""""""" + +:doc:`fitpod `, + +Default +""""""" + +none + +---------- + +.. _Nguyen20221: + +**(Nguyen)** Nguyen and Rohskopf, arXiv preprint arXiv:2209.02362 (2022). diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 2249eb3c58..3f91bfc0b4 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -212,6 +212,8 @@ accelerated styles exist. * :doc:`lcbop ` - long-range bond-order potential (LCBOP) * :doc:`lebedeva/z ` - Lebedeva interlayer potential for graphene with normals along z-axis * :doc:`lennard/mdf ` - LJ potential in A/B form with a taper function +* :doc:`lepton ` - pair potential from evaluating a string +* :doc:`lepton/coul ` - pair potential from evaluating a string with support for charges * :doc:`line/lj ` - LJ potential between line segments * :doc:`list ` - potential between pairs of atoms explicitly listed in an input file * :doc:`lj/charmm/coul/charmm ` - CHARMM potential with cutoff Coulomb @@ -314,6 +316,7 @@ accelerated styles exist. * :doc:`oxrna2/xstk ` - * :doc:`pace ` - Atomic Cluster Expansion (ACE) machine-learning potential * :doc:`pace/extrapolation ` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades +* :doc:`pod ` - Proper orthogonal decomposition (POD) machine-learning potential * :doc:`peri/eps ` - peridynamic EPS potential * :doc:`peri/lps ` - peridynamic LPS potential * :doc:`peri/pmb ` - peridynamic PMB potential diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst index 579e4c6f3f..7b4e52c3d9 100644 --- a/doc/src/pair_sw.rst +++ b/doc/src/pair_sw.rst @@ -176,9 +176,13 @@ are placeholders for atom types that will be used with other potentials. .. note:: - When the *threebody off* keyword is used, multiple pair_coeff commands may - be used to specific the pairs of atoms which don't require three-body term. - In these cases, the first 2 arguments are not required to be \* \*. + When the *threebody off* keyword is used, multiple pair_coeff + commands may be used to specific the pairs of atoms which don't + require three-body term. In these cases, the first 2 arguments are + not required to be \* \*, the potential parameter file is only read + by the first :doc:`pair_coeff command ` and the element + to atom type mappings must be consistent across all *pair_coeff* + statements. If not LAMMPS will abort with an error. Stillinger-Weber files in the *potentials* directory of the LAMMPS distribution have a ".sw" suffix. Lines that are not blank or diff --git a/doc/src/pair_table.rst b/doc/src/pair_table.rst index 79eb8f5b42..e5b05a3a23 100644 --- a/doc/src/pair_table.rst +++ b/doc/src/pair_table.rst @@ -120,6 +120,13 @@ best effect: ---------- +Suitable tables in the correct format for use with these pair styles can +be created by LAMMPS itself using the :doc:`pair_write ` +command. In combination with the :doc:`pair style python ` +this can be a powerful mechanism to implement and test tables for use +with LAMMPS. Another option to generate tables is the Python code in +the ``tools/tabulate`` folder of the LAMMPS source code distribution. + The format of a tabulated file has an (optional) header followed by a series of one or more sections, defined as follows (without the parenthesized comments). The header must start with a `#` character diff --git a/doc/src/pair_tracker.rst b/doc/src/pair_tracker.rst index 04967e952d..e34bedca2c 100644 --- a/doc/src/pair_tracker.rst +++ b/doc/src/pair_tracker.rst @@ -174,8 +174,8 @@ the specified attribute. Restrictions """""""""""" -This fix is part of the MISC package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package +This pair style is part of the MISC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This pair style is currently incompatible with granular pair styles diff --git a/doc/src/pair_zero.rst b/doc/src/pair_zero.rst index 0e6bac643a..abb52093ff 100644 --- a/doc/src/pair_zero.rst +++ b/doc/src/pair_zero.rst @@ -46,6 +46,8 @@ section for any pair style. Similarly, any pair_coeff commands will only be checked for the atom type numbers and the rest ignored. In this case, only the global cutoff will be used. +.. versionadded:: 3Nov2022 + The optional *full* flag builds a full neighbor list instead of the default half neighbor list. diff --git a/doc/src/python.rst b/doc/src/python.rst index 5316fb28a5..19abbf93e2 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -129,7 +129,7 @@ The first argument of the *python* command is either the *source* keyword or the name of a Python function. This defines the mode of the python command. -.. versionchanged:: TBD +.. versionchanged:: 22Dec2022 If the *source* keyword is used, it is followed by either a file name or the *here* keyword. No other keywords can be used. The *here* keyword diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index bee4629dfd..56690222bc 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -161,7 +161,7 @@ snapshot was written on for the *native* or *adios* formats. The list of timestamps available in an adios .bp file is stored in the variable *ntimestep*: -.. parsed-literal:: +.. parsed-literal:: console $ bpls dump.bp -d ntimestep uint64_t ntimestep 5*scalar @@ -253,7 +253,7 @@ except for the *q* charge field. The list of fields stored in an adios .bp file is recorded in the attributes *columns* (array of short strings) and *columnstr* (space-separated single string). -.. parsed-literal:: +.. parsed-literal:: console $ bpls -la dump.bp column* string columns attr = {"id", "type", "x", "y", "z", "vx", "vy", "vz"} diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index f3065a2a5c..fce6154ea7 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -8,7 +8,7 @@ Syntax .. code-block:: LAMMPS - read_restart file flag + read_restart file * file = name of binary restart file to read in @@ -37,6 +37,13 @@ processors in the current simulation and the settings of the changed by the :doc:`balance ` or :doc:`fix balance ` commands. +.. deprecated:: 23Jun2022 + +Atom coordinates that are found to be outside the simulation box when +reading the restart will be remapped back into the box and their image +flags updated accordingly. This previously required specifying the +*remap* option, but that is no longer required. + Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match those produced by the original run had it continued on. diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst index f6ea0973e1..eb0f8797fc 100644 --- a/doc/src/rerun.rst +++ b/doc/src/rerun.rst @@ -192,13 +192,12 @@ calculated which saves time. The :doc:`comm_modify cutoff acquired from far enough away for operations like bond and angle evaluations, if no pair style is being used. -Every time a snapshot is read, the timestep for the simulation is -reset, as if the :doc:`reset_timestep ` command were -used. This command has some restrictions as to what fixes can be -defined. See its page for details. For example, the :doc:`fix -deposit ` and :doc:`fix dt/reset ` fixes -are in this category. They also make no sense to use with a rerun -command. +Every time a snapshot is read, the timestep for the simulation is reset, +as if the :doc:`reset_timestep ` command were used. +This command has some restrictions as to what fixes can be defined. See +its documentation page for details. For example, the :doc:`fix deposit +` and :doc:`fix dt/reset ` fixes are in this +category. They also make no sense to use with a rerun command. If time-averaging fixes like :doc:`fix ave/time ` are used, they are invoked on timesteps that are a function of their diff --git a/doc/src/reset_atoms.rst b/doc/src/reset_atoms.rst index 8643eaf725..89f9557d7c 100644 --- a/doc/src/reset_atoms.rst +++ b/doc/src/reset_atoms.rst @@ -63,7 +63,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 22Dec2022 The *reset_atoms* command resets the values of a specified atom property. In contrast to the set command, it does this in a diff --git a/doc/src/shell.rst b/doc/src/shell.rst index 6ebd9e2abf..50f148565c 100644 --- a/doc/src/shell.rst +++ b/doc/src/shell.rst @@ -105,7 +105,7 @@ would be the same as invoking .. code-block:: bash - % my_setup file1 10 file2 + my_setup file1 10 file2 from a command-line prompt. The executable program "my_setup" is run with 3 arguments: file1 10 file2. diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst index c1afaf2edc..4749283bb8 100644 --- a/doc/src/velocity.rst +++ b/doc/src/velocity.rst @@ -154,7 +154,8 @@ temperature using a compute that is defined internally as follows: where group-ID is the same ID used in the velocity command. i.e. the group of atoms whose velocity is being altered. This compute is -deleted when the velocity command is finished. See the :doc:`compute temp ` command for details. If the calculated +deleted when the velocity command is finished. See the :doc:`compute +temp ` command for details. If the calculated temperature should have degrees-of-freedom removed due to fix constraints (e.g. SHAKE or rigid-body constraints), then the appropriate fix command must be specified before the velocity command @@ -163,13 +164,13 @@ is issued. The *bias* keyword with a *yes* setting is used by *create* and *scale*, but only if the *temp* keyword is also used to specify a :doc:`compute ` that calculates temperature in a desired way. -If the temperature compute also calculates a velocity bias, the -bias is subtracted from atom velocities before the *create* and -*scale* operations are performed. After the operations, the bias is -added back to the atom velocities. See the :doc:`Howto thermostat ` page for more discussion of -temperature computes with biases. Note that the velocity bias is only -applied to atoms in the temperature compute specified with the *temp* -keyword. +If the temperature compute also calculates a velocity bias, the bias +is subtracted from atom velocities before the *create* and *scale* +operations are performed. After the operations, the bias is added +back to the atom velocities. See the :doc:`Howto thermostat +` page for more discussion of temperature computes +with biases. Note that the velocity bias is only applied to atoms in +the temperature compute specified with the *temp* keyword. As an example, assume atoms are currently streaming in a flow direction (which could be separately initialized with the *ramp* @@ -218,7 +219,8 @@ coordinate as stored on a particular machine. ---------- The *rigid* keyword only has meaning when used with the *zero* style. -It allows specification of a fix-ID for one of the :doc:`rigid-body fix ` variants which defines a set of rigid bodies. The +It allows specification of a fix-ID for one of the :doc:`rigid-body +fix ` variants which defines a set of rigid bodies. The zeroing of linear or angular momentum is then performed for each rigid body defined by the fix, as described above. @@ -235,16 +237,18 @@ command must have been previously used to define the lattice spacing. Restrictions """""""""""" -Assigning a temperature via the *create* style to a system with :doc:`rigid bodies ` or :doc:`SHAKE constraints ` may not -have the desired outcome for two reasons. First, the velocity command -can be invoked before all of the relevant fixes are created and -initialized and the number of adjusted degrees of freedom (DOFs) is -known. Thus it is not possible to compute the target temperature -correctly. Second, the assigned velocities may be partially canceled -when constraints are first enforced, leading to a different -temperature than desired. A workaround for this is to perform a :doc:`run 0 ` command, which insures all DOFs are accounted for -properly, and then rescale the temperature to the desired value before -performing a simulation. For example: +Assigning a temperature via the *create* style to a system with +:doc:`rigid bodies ` or :doc:`SHAKE constraints +` may not have the desired outcome for two reasons. First, +the velocity command can be invoked before all of the relevant fixes +are created and initialized and the number of adjusted degrees of +freedom (DOFs) is known. Thus it is not possible to compute the +target temperature correctly. Second, the assigned velocities may be +partially canceled when constraints are first enforced, leading to a +different temperature than desired. A workaround for this is to +perform a :doc:`run 0 ` command, which insures all DOFs are +accounted for properly, and then rescale the temperature to the +desired value before performing a simulation. For example: .. code-block:: LAMMPS diff --git a/doc/utils/check-packages.py b/doc/utils/check-packages.py old mode 100755 new mode 100644 diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py old mode 100755 new mode 100644 diff --git a/doc/utils/converters/lammpsdoc/doc_anchor_check.py b/doc/utils/converters/lammpsdoc/doc_anchor_check.py old mode 100755 new mode 100644 diff --git a/doc/utils/converters/lammpsdoc/rst_anchor_check.py b/doc/utils/converters/lammpsdoc/rst_anchor_check.py old mode 100755 new mode 100644 diff --git a/doc/utils/converters/lammpsdoc/txt2html.py b/doc/utils/converters/lammpsdoc/txt2html.py old mode 100755 new mode 100644 diff --git a/doc/utils/converters/lammpsdoc/txt2rst.py b/doc/utils/converters/lammpsdoc/txt2rst.py old mode 100755 new mode 100644 diff --git a/doc/utils/fixup_headers.py b/doc/utils/fixup_headers.py old mode 100755 new mode 100644 diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 1f5711dd6b..6568622f0a 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx +Sphinx<6.0.0 sphinxcontrib-spelling git+https://github.com/akohlmey/sphinx-fortran@parallel-read sphinx_tabs diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index 524d7bf1fa..c8826a9ed6 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -1,25 +1,33 @@ from pygments.lexer import RegexLexer, words, include, default from pygments.token import * -LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", -"balance", "bond_coeff", "bond_style", "bond_write", "boundary", "box", -"clear", "comm_modify", "comm_style", -"compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms", -"delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension", -"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else", -"fix_modify", "group2ndx", "hyper", "if", "improper_coeff", -"improper_style", "include", "info", "jump", "kim", -"kspace_modify", "kspace_style", "label", "labelmap", "lattice", "log", -"mass", "mdi", "message", "minimize", "min_modify", "min_style", "molecule", -"ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next", -"package", "pair_coeff", "pair_modify", "pair_style", "pair_write", -"partition", "prd", "print", "processors", "python", "quit", "read_data", -"read_dump", "read_restart", "replicate", "rerun", "reset_ids", -"reset_timestep", "restart", "run", "run_style", "server", "set", "shell", -"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then", -"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep", -"units", "velocity", "write_coeff", -"write_data", "write_restart") +LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", + "atom_style", "balance", "bond_coeff", "bond_style", + "bond_write", "boundary", "clear", "comm_modify", + "comm_style", "compute_modify", "create_atoms", + "create_bonds", "create_box", "delete_atoms", + "delete_bonds", "dielectric", "dihedral_coeff", + "dihedral_style", "dimension", "displace_atoms", + "dump_modify", "dynamical_matrix", "echo", "elif", + "else", "fix_modify", "group2ndx", "hyper", "if", + "improper_coeff", "improper_style", "include", + "info", "jump", "kim", "kspace_modify", + "kspace_style", "label", "labelmap", "lattice", + "log", "mass", "mdi", "message", "minimize", + "min_modify", "min_style", "molecule", "ndx2group", + "neb", "neb/spin", "neighbor", "neigh_modify", + "newton", "next", "package", "pair_coeff", + "pair_modify", "pair_style", "pair_write", + "partition", "plugin", "prd", "print", "processors", + "python", "quit", "read_data", "read_dump", + "read_restart", "replicate", "rerun", "reset_atoms", + "reset_timestep", "restart", "run", "run_style", + "server", "set", "shell", "special_bonds", "suffix", + "tad", "temper", "temper/grem", "temper/npt", "then", + "thermo", "thermo_modify", "thermo_style", + "third_order", "timer", "timestep", "units", + "velocity", "write_coeff", "write_data", + "write_restart") #fix ID group-ID style args #compute ID group-ID style args diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py index 5c3d76198b..16935585b0 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py +++ b/doc/utils/sphinx-config/_themes/lammps_theme/__init__.py @@ -12,7 +12,7 @@ from sphinx.locale import _ from sphinx.util.logging import getLogger -__version__ = '1.0.0' +__version__ = '1.1.1' __version_full__ = __version__ logger = getLogger(__name__) @@ -31,6 +31,12 @@ def config_initiated(app, config): _('The canonical_url option is deprecated, use the html_baseurl option from Sphinx instead.') ) + +def extend_html_context(app, pagename, templatename, context, doctree): + # Add ``sphinx_version_info`` tuple for use in Jinja templates + context['sphinx_version_info'] = sphinx_version + + # See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package def setup(app): if python_version[0] < 3: @@ -60,4 +66,7 @@ def setup(app): else: app.config.html_add_permalinks = "\uf0c1" + # Extend the default context when rendering the templates. + app.connect("html-page-context", extend_html_context) + return {'parallel_read_safe': True, 'parallel_write_safe': True} diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html index 325754bf4b..fdee52cbb9 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/breadcrumbs.html @@ -24,9 +24,9 @@ {%- block breadcrumbs %}
  • »
    • {%- for doc in parents %} -
  • {{ doc.title }} »
    • +
  • {{ doc.title }} »
    • {%- endfor %} -
  • {{ title }}
    • +
  • {{ title }}
    • {%- endblock %} {%- block breadcrumbs_aside %}
  • diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html index 849dfa53bd..77e826a505 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/footer.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/footer.html @@ -51,7 +51,7 @@ {%- set readthedocs_web = 'Read the Docs' %} {#- Translators: the variable "sphinx_web" is a link to the Sphinx project documentation with the text "Sphinx" #} {%- trans sphinx_web=sphinx_web, readthedocs_web=readthedocs_web %}Built with {{ sphinx_web }} using a{% endtrans %} - {#- Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documenation #} + {#- Translators: "theme" refers to a theme for Sphinx, which alters the appearance of the generated documentation #} {% trans %}theme{% endtrans %} {#- Translators: this is always used as "provided by Read the Docs", and should not imply Read the Docs is an author of the generated documentation. #} {% trans %}provided by {{ readthedocs_web }}{% endtrans %}. diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html index f453a3eb26..260279a2e5 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html @@ -10,8 +10,8 @@ {%- set sphinx_writer = 'writer-html5' if html5_doctype else 'writer-html4' -%} {# Build sphinx_version_info tuple from sphinx_version string in pure Jinja #} -{%- set (_ver_major, _ver_minor, _ver_bugfix) = sphinx_version.split('.') | map('int') -%} -{%- set sphinx_version_info = (_ver_major, _ver_minor, _ver_bugfix) -%} +{%- set (_ver_major, _ver_minor) = (sphinx_version.split('.') | list)[:2] | map('int') -%} +{%- set sphinx_version_info = (_ver_major, _ver_minor, -1) -%} @@ -64,10 +64,6 @@ - - {# Keep modernizr in head - http://modernizr.com/docs/#installing #} - - {%- if not embedded %} {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #} {%- if sphinx_version_info >= (1, 8) -%} diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo index 70c4b3da5d..8df1502583 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po index 30244d3e38..6e19494d24 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/de/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Tom Kunze , 2019\n" "Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: de\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo index 9126dcc344..e5f037df53 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po index e46fefbe27..a07afad690 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/en/LC_MESSAGES/sphinx.po @@ -8,16 +8,16 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 15:43-0600\n" "Last-Translator: FULL NAME \n" "Language: en\n" "Language-Team: en \n" -"Plural-Forms: nplurals=2; plural=(n != 1)\n" +"Plural-Forms: nplurals=2; plural=(n != 1);\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=utf-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -93,7 +93,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo index ca17fdf131..7c6be348b8 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po index 391a529e58..6042ab67ca 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/es/LC_MESSAGES/sphinx.po @@ -7,21 +7,22 @@ # Translators: # Anthony , 2019 # Radina Matic , 2021 +# Leonardo J. Caballero G. , 2022 # msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Radina Matic , 2021\n" +"Last-Translator: Leonardo J. Caballero G. , 2022\n" "Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: es\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" +"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 msgid "Edit on GitHub" @@ -86,7 +87,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Compilado con %(sphinx_web)s usando un" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo index 523134e03d..d1ff7983d3 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po index aa669592a2..61b931d3b7 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/et/LC_MESSAGES/sphinx.po @@ -12,14 +12,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Ivar Smolin , 2021\n" "Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: et\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n" @@ -86,7 +86,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Ehitatud %(sphinx_web)s'iga," #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "kujundusteema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo index 973e70de20..7edee35641 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po index f0f665ea77..c00a16449d 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fa_IR/LC_MESSAGES/sphinx.po @@ -6,19 +6,20 @@ # # Translators: # Anthony , 2021 +# Peyman M., 2022 # msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Anthony , 2021\n" +"Last-Translator: Peyman M., 2022\n" "Language-Team: Persian (Iran) (https://www.transifex.com/readthedocs/teams/101354/fa_IR/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: fa_IR\n" "Plural-Forms: nplurals=2; plural=(n > 1);\n" @@ -80,7 +81,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "ساخته شده با %(sphinx_web)s" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "پوسته" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo index f69541a212..b127126bb1 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po index c474503726..6d4f1cc85e 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/fr/LC_MESSAGES/sphinx.po @@ -12,16 +12,16 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Radina Matic , 2021\n" "Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: fr\n" -"Plural-Forms: nplurals=2; plural=(n > 1);\n" +"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 msgid "Edit on GitHub" @@ -86,7 +86,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Compilé avec %(sphinx_web)s en utilisant un" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "thème" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo new file mode 100644 index 0000000000..f87073181b Binary files /dev/null and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po new file mode 100644 index 0000000000..a84221b952 --- /dev/null +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po @@ -0,0 +1,23 @@ +# English translations for sphinx_rtd_theme. +# Copyright (C) 2019 ORGANIZATION +# This file is distributed under the same license as the sphinx_rtd_theme +# project. +# FIRST AUTHOR , 2019. +# +# Translators: +# Ivan Bratović, 2022 +# +msgid "" +msgstr "" +"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" +"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" +"PO-Revision-Date: 2019-07-16 21:44+0000\n" +"Last-Translator: Ivan Bratović, 2022\n" +"Language-Team: Croatian (https://www.transifex.com/readthedocs/teams/101354/hr/)\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=UTF-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.10.1\n" +"Language: hr\n" +"Plural-Forms: nplurals=3; plural=n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<10 || n%100>=20) ? 1 : 2;\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo new file mode 100644 index 0000000000..701b175496 Binary files /dev/null and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po new file mode 100644 index 0000000000..f6545b75c6 --- /dev/null +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po @@ -0,0 +1,23 @@ +# English translations for sphinx_rtd_theme. +# Copyright (C) 2019 ORGANIZATION +# This file is distributed under the same license as the sphinx_rtd_theme +# project. +# FIRST AUTHOR , 2019. +# +# Translators: +# Balázs Úr, 2022 +# +msgid "" +msgstr "" +"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" +"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" +"PO-Revision-Date: 2019-07-16 21:44+0000\n" +"Last-Translator: Balázs Úr, 2022\n" +"Language-Team: Hungarian (https://www.transifex.com/readthedocs/teams/101354/hu/)\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=UTF-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.10.1\n" +"Language: hu\n" +"Plural-Forms: nplurals=2; plural=(n != 1);\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo index 61cf97b970..13703b4a91 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po index 02580a0ca2..f367b2b104 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/it/LC_MESSAGES/sphinx.po @@ -7,21 +7,23 @@ # Translators: # Anthony , 2021 # Maurizio Paglia , 2021 +# albanobattistella , 2022 +# Benjamin Bach , 2022 # msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Maurizio Paglia , 2021\n" +"Last-Translator: Benjamin Bach , 2022\n" "Language-Team: Italian (https://www.transifex.com/readthedocs/teams/101354/it/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: it\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" +"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -95,10 +97,10 @@ msgstr "Ultimo aggiornamento il %(last_updated)s." #: sphinx_rtd_theme/footer.html:53 #, python-format msgid "Built with %(sphinx_web)s using a" -msgstr "Realizzato con %(sphinx_web)s e il tema" +msgstr "Realizzato con %(sphinx_web)s usando un" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo index 6c37e185c6..71417415a5 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po index 6b5f341a27..0b9752bc55 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/lt/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Tomas Straupis, 2021\n" "Language-Team: Lithuanian (https://www.transifex.com/readthedocs/teams/101354/lt/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: lt\n" "Plural-Forms: nplurals=4; plural=(n % 10 == 1 && (n % 100 > 19 || n % 100 < 11) ? 0 : (n % 10 >= 2 && n % 10 <=9) && (n % 100 > 19 || n % 100 < 11) ? 1 : n % 1 != 0 ? 2: 3);\n" @@ -97,7 +97,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Surinkta su %(sphinx_web)s naudojant" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "temą" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo index 863bf7c031..1fb5be97d1 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po index d53bb813bf..05f65b695a 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/nl/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Jesse Tan, 2021\n" "Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: nl\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n" @@ -97,7 +97,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Gebouwd met %(sphinx_web)s met een" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "thema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo index 883fc63e1c..be3ecfe64b 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po index 219977cbb5..cc80bba3b9 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pl/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Michal Sniatala, 2021\n" "Language-Team: Polish (https://www.transifex.com/readthedocs/teams/101354/pl/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: pl\n" "Plural-Forms: nplurals=4; plural=(n==1 ? 0 : (n%10>=2 && n%10<=4) && (n%100<12 || n%100>14) ? 1 : n!=1 && (n%10>=0 && n%10<=1) || (n%10>=5 && n%10<=9) || (n%100>=12 && n%100<=14) ? 2 : 3);\n" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo index 8d13083119..ad78cec970 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po index c7406d0329..5d540fe0f6 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt/LC_MESSAGES/sphinx.po @@ -11,16 +11,16 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Ana Costa , 2021\n" "Language-Team: Portuguese (https://www.transifex.com/readthedocs/teams/101354/pt/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: pt\n" -"Plural-Forms: nplurals=2; plural=(n != 1);\n" +"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -82,7 +82,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Compilado com %(sphinx_web)s usando um" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo index 344542cf34..fd7ff3a477 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po index 7407b7dc49..b2e1bd27b8 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/pt_BR/LC_MESSAGES/sphinx.po @@ -6,22 +6,22 @@ # # Translators: # Rafael Fontenelle , 2021 -# Wellington Uemura , 2021 +# Wellington Uemura , 2022 # msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Wellington Uemura , 2021\n" +"Last-Translator: Wellington Uemura , 2022\n" "Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: pt_BR\n" -"Plural-Forms: nplurals=2; plural=(n > 1);\n" +"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -98,7 +98,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Compilado com %(sphinx_web)s usando um" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo index 709ba48963..125962a29c 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po index 03a622c50a..ac28b2ac53 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/ru/LC_MESSAGES/sphinx.po @@ -12,14 +12,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Dmitry Shachnev , 2021\n" "Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: ru\n" "Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n" @@ -98,7 +98,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Собрано при помощи %(sphinx_web)s с использованием" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "темы," diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot index bcfd5c6433..d0d1fb6e13 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sphinx.pot @@ -1,22 +1,22 @@ # Translations template for sphinx_rtd_theme. -# Copyright (C) 2021 ORGANIZATION +# Copyright (C) 2022 ORGANIZATION # This file is distributed under the same license as the sphinx_rtd_theme # project. -# FIRST AUTHOR , 2021. +# FIRST AUTHOR , 2022. # #, fuzzy msgid "" msgstr "" -"Project-Id-Version: sphinx_rtd_theme 1.0.0\n" +"Project-Id-Version: sphinx_rtd_theme 1.1.1\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" "Last-Translator: FULL NAME \n" "Language-Team: LANGUAGE \n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=utf-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" #. This is an ARIA section label for page links, including previous/next page #. link and links to GitHub/GitLab/etc. @@ -92,7 +92,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo index 5fd49bbd4e..cd96317f8c 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po index 7f2fc1fa16..b708a64c5a 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/sv/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: Daniel Holmberg , 2020\n" "Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: sv\n" "Plural-Forms: nplurals=2; plural=(n != 1);\n" @@ -70,7 +70,7 @@ msgid "Built with %(sphinx_web)s using a" msgstr "Gjord med %(sphinx_web)s med hjälp av" #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo index a49a8b5d3b..51f60a6679 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po index 8ad4d5599e..bf84461add 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/tr/LC_MESSAGES/sphinx.po @@ -11,14 +11,14 @@ msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" "Last-Translator: BouRock, 2020\n" "Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: tr\n" "Plural-Forms: nplurals=2; plural=(n > 1);\n" @@ -62,7 +62,7 @@ msgid "Last updated on %(last_updated)s." msgstr "Son olarak %(last_updated)s tarihinde güncellendi." #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "tema" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo index 68378de345..0d616e6479 100644 Binary files a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo and b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po index 144589e499..677c0f9330 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po +++ b/doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po @@ -6,39 +6,52 @@ # # Translators: # 王赛 , 2019 -# Anthony , 2020 +# Anthony , 2022 +# JY3, 2022 # msgid "" msgstr "" "Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n" "Report-Msgid-Bugs-To: EMAIL@ADDRESS\n" -"POT-Creation-Date: 2021-09-13 13:35-0600\n" +"POT-Creation-Date: 2022-11-04 12:02-0700\n" "PO-Revision-Date: 2019-07-16 21:44+0000\n" -"Last-Translator: Anthony , 2020\n" +"Last-Translator: JY3, 2022\n" "Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n" "MIME-Version: 1.0\n" "Content-Type: text/plain; charset=UTF-8\n" "Content-Transfer-Encoding: 8bit\n" -"Generated-By: Babel 2.8.0\n" +"Generated-By: Babel 2.10.1\n" "Language: zh_CN\n" "Plural-Forms: nplurals=1; plural=0;\n" +#. This is an ARIA section label for page links, including previous/next page +#. link and links to GitHub/GitLab/etc. +#: sphinx_rtd_theme/breadcrumbs.html:22 +msgid "Page navigation" +msgstr "页面导航" + #: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39 msgid "Edit on GitHub" -msgstr "在 GitHub 上修改" +msgstr "在 GitHub 上编辑" #: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46 msgid "Edit on Bitbucket" -msgstr "在 Bitbucket 上修改" +msgstr "在 Bitbucket 上编辑" #: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53 msgid "Edit on GitLab" -msgstr "在 GitLab 上修改" +msgstr "在 GitLab 上编辑" #: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58 msgid "View page source" msgstr "查看页面源码" +#. This is an ARIA section label for sequential page links, such as previous +#. and next page links. +#: sphinx_rtd_theme/breadcrumbs.html:67 +msgid "Sequential page navigation" +msgstr "顺序式页面导航" + #: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6 msgid "Previous" msgstr "上一页" @@ -47,6 +60,21 @@ msgstr "上一页" msgid "Next" msgstr "下一页" +#. This is an ARIA section label for the footer section of the page. +#: sphinx_rtd_theme/footer.html:4 +msgid "Footer" +msgstr "页脚" + +#: sphinx_rtd_theme/footer.html:21 +#, python-format +msgid "© Copyright %(copyright)s." +msgstr "© 版权所有 %(copyright)s。" + +#: sphinx_rtd_theme/footer.html:23 +#, python-format +msgid "© Copyright %(copyright)s." +msgstr "© 版权所有 %(copyright)s。" + #. Build is a noun, not a verb #: sphinx_rtd_theme/footer.html:30 msgid "Build" @@ -55,7 +83,7 @@ msgstr "构建" #. the phrase "revision" comes from Git, referring to a commit #: sphinx_rtd_theme/footer.html:36 msgid "Revision" -msgstr "修订" +msgstr "版本" #: sphinx_rtd_theme/footer.html:41 #, python-format @@ -68,10 +96,10 @@ msgstr "最后更新时间 %(last_updated)s。" #: sphinx_rtd_theme/footer.html:53 #, python-format msgid "Built with %(sphinx_web)s using a" -msgstr "利用 %(sphinx_web)s 构建，使用了 " +msgstr "利用 %(sphinx_web)s 构建，使用的 " #. "theme" refers to a theme for Sphinx, which alters the appearance of the -#. generated documenation +#. generated documentation #: sphinx_rtd_theme/footer.html:55 msgid "theme" msgstr "主题" @@ -81,12 +109,12 @@ msgstr "主题" #: sphinx_rtd_theme/footer.html:57 #, python-format msgid "provided by %(readthedocs_web)s" -msgstr "由 %(readthedocs_web)s开发" +msgstr "由 %(readthedocs_web)s 开发" #: sphinx_rtd_theme/layout.html:97 #, python-format msgid "Search within %(docstitle)s" -msgstr "在 %(docstitle)s中搜索" +msgstr "在 %(docstitle)s 中搜索" #: sphinx_rtd_theme/layout.html:105 msgid "About these documents" @@ -108,6 +136,17 @@ msgstr "版权所有" msgid "Logo" msgstr "Logo" +#. This is an ARIA section label for the main navigation menu +#: sphinx_rtd_theme/layout.html:173 +msgid "Navigation menu" +msgstr "导航菜单" + +#. This is an ARIA section label for the navigation menu that is visible when +#. viewing the page on mobile devices +#: sphinx_rtd_theme/layout.html:195 +msgid "Mobile navigation menu" +msgstr "移动版导航菜单" + #: sphinx_rtd_theme/search.html:31 msgid "Please activate JavaScript to enable the search functionality." msgstr "请启用 JavaScript 以便使用搜索功能" @@ -125,15 +164,15 @@ msgstr "您的搜索没有匹配到任何文档。请确保所有单词拼写正 #: sphinx_rtd_theme/searchbox.html:4 msgid "Search docs" -msgstr "在文档中搜索" +msgstr "搜索文档" #: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11 msgid "Versions" -msgstr "版本列表" +msgstr "版本" #: sphinx_rtd_theme/versions.html:17 msgid "Downloads" -msgstr "下载链接" +msgstr "下载" #. The phrase "Read the Docs" is not translated #: sphinx_rtd_theme/versions.html:24 @@ -142,8 +181,11 @@ msgstr "托管于 Read the Docs" #: sphinx_rtd_theme/versions.html:26 msgid "Project Home" -msgstr "项目首页" +msgstr "项目主页" #: sphinx_rtd_theme/versions.html:29 msgid "Builds" msgstr "构建" + +#~ msgid "Docs" +#~ msgstr "文档" diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html index 606f5c8c9d..bc3ee5f0d8 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html @@ -1,4 +1,4 @@ -{%- if builder != 'singlehtml' %} +{%- if 'singlehtml' not in builder %}
    diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css index e380325bc6..c718cee441 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css +++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css @@ -1 +1 @@ -.fa:before{-webkit-font-smoothing:antialiased}.clearfix{*zoom:1}.clearfix:after,.clearfix:before{display:table;content:""}.clearfix:after{clear:both}@font-face{font-family:FontAwesome;font-style:normal;font-weight:400;src:url(fonts/fontawesome-webfont.eot?674f50d287a8c48dc19ba404d20fe713?#iefix) format("embedded-opentype"),url(fonts/fontawesome-webfont.woff2?af7ae505a9eed503f8b8e6982036873e) format("woff2"),url(fonts/fontawesome-webfont.woff?fee66e712a8a08eef5805a46892932ad) format("woff"),url(fonts/fontawesome-webfont.ttf?b06871f281fee6b241d60582ae9369b9) 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So this is the URL to point to. +# This fixed setting should reduce the number of URLs that Google complains +# about as having a canonical URLs where it chooses a different one. +html_baseurl = 'https://docs.lammps.org/' if 'epub' in sys.argv: html_math_renderer = 'imgmath' diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8367695bb5..6f30626569 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -174,6 +174,7 @@ attrac Atw Atwater atwt +atype augt AuO automagically @@ -228,6 +229,7 @@ Bartels Bartelt barycenter barye +basename Bashford bashrc Baskes @@ -256,6 +258,7 @@ berlin Berne Bertotti Bessarab +bessel Beutler Bext Bfrac @@ -412,6 +415,7 @@ cdennist cdof ceil Ceil +cekk centerline centro centroid @@ -447,6 +451,7 @@ checkbox checkmark checkqeq checksum +chemflag chemistries Chemnitz Cheng @@ -470,6 +475,7 @@ Cij cis civ CKD +ckk Clang clearstore Cleary @@ -548,6 +554,7 @@ corotate corotation corotational correlator +Cosecant cosineshifted cossq costheta @@ -559,6 +566,8 @@ Coulombic Coulombics counterion counterions +CountI +CountN Courant covalent covalently @@ -578,6 +587,7 @@ Crozier Cryst Crystallogr Csanyi +csc csg csh cshrc @@ -608,6 +618,7 @@ curv Cusentino customIDs cutbond +cutghost cuthi cutinner cutlo @@ -688,6 +699,7 @@ delocalized Delong delr deltaHf +deltamu dem Dendrimer dendritic @@ -738,6 +750,7 @@ diel Dietz differentiable diffusively +diffusivities diffusivity dihedral dihedrals @@ -749,6 +762,7 @@ dimensionality dimensioned dimgray dipolar +dipoleflag dir Direc dirname @@ -757,6 +771,7 @@ discretization discretized discretizing disp +dispersionflag dissipative Dissipative distharm @@ -771,6 +786,7 @@ dmax Dmax dmg dmi +dname dnf DNi Dobnikar @@ -815,10 +831,12 @@ dtemp dtgrow dtheta dtshrink +dtype du dU Ducastelle Dudarev +Dufils Duin Dullweber dumpfile @@ -906,6 +924,7 @@ elastance Electroneg electronegative electronegativity +electroneutrality Eleftheriou ElementN elementset @@ -971,7 +990,6 @@ equilization equipartitioning eradius erate -erc Ercolessi Erdmann erf @@ -1010,6 +1028,7 @@ ev eV eval evals +evaluator evalue Evanseck evdwl @@ -1022,12 +1041,14 @@ evirials ew ewald Ewald +ewaldflag excitations excv exe executables extep extrema +extxyz exy ey ez @@ -1094,8 +1115,10 @@ Fincham Fint fingerprintconstants fingerprintsperelement +finitecutflag Finnis Fiorin +fitpod fixID fj Fji @@ -1138,6 +1161,7 @@ Forschungszentrum fortran Fortran Fosado +fourbody fourier fp fphi @@ -1239,10 +1263,12 @@ Glosli Glotzer gmail gmake +gmap gmask Gmask GMock gmres +gname gneb GNEB Goldfarb @@ -1271,6 +1297,7 @@ greenyellow Greffet grem gREM +Grepl Grest Grigera Grimme @@ -1438,6 +1465,7 @@ ieni ifdefs iff ifort +ihi Ihle ij ijk @@ -1448,6 +1476,7 @@ ilabel Ilie ilmenau Ilmenau +ilo ilp Ilya im @@ -1511,6 +1540,9 @@ inumeric inv invariants inversed +invertible +invertibility +ionicities ionizable ionocovalent iostreams @@ -1549,6 +1581,8 @@ Iw Iwers iwyu ixcm +ixhi +ixlo ixx Ixx ixy @@ -1630,6 +1664,7 @@ Kalia Kamberaj Kantorovich Kapfer +Karhunen Karls Karlsruhe Karniadakis @@ -1884,6 +1919,7 @@ ln localhost localTemp localvectors +Loeve Loewen logfile logfreq @@ -1932,9 +1968,10 @@ machdyn MACHDYN Mackay Mackrodt -MacOS +macOS Macromolecules macroparticle +Maday Madura Magda Magdeburg @@ -2199,9 +2236,10 @@ msd msi MSI msm +msmflag msse msst -Mtchell +MtD Mth mtk Mtotal @@ -2278,6 +2316,8 @@ nanometer nanometers nanoparticle nanoparticles +nanopores +nanostructures nanotube Nanotube nanotubes @@ -2390,6 +2430,7 @@ nlen Nlimit nlines Nlines +nlist nlo nlocal Nlocal @@ -2478,6 +2519,7 @@ Nstart nstats Nstep Nsteps +nsteps nsteplast Nstop nsub @@ -2520,11 +2562,15 @@ Nwait nwchem nx Nx +nxlo nxnodes +Nxyz ny Ny +nylo nz Nz +nzlo ocl octahedral octants @@ -2552,6 +2598,7 @@ Omelyan omp OMP oneAPI +onebody onelevel oneway onlysalt @@ -2593,6 +2640,8 @@ overlayed Ovito oxdna oxDNA +oxhi +oxlo oxrna oxRNA packings @@ -2633,6 +2682,7 @@ Pastewka pathangle pathname pathnames +Patera Patomtrans Pattnaik Pavese @@ -2660,6 +2710,7 @@ Peng peptide peratom Pergamon +pergrid peri peridynamic Peridynamic @@ -2774,6 +2825,7 @@ PowerShell ppme ppn pppm +pppmflag Prakash Praprotnik prd @@ -2803,6 +2855,7 @@ pscrozi Pseudocode pseudodynamics pseudopotential +psllod pSp pSPICA Pstart @@ -2928,6 +2981,7 @@ Rcmx Rcmy Rco Rcut +rcut rcutfac rdc rdf @@ -2953,6 +3007,7 @@ refactoring reflectionstyle Reinders reinit +reinitflag relaxbox relink relres @@ -3020,6 +3075,7 @@ Rij RIj Rik Rin +rin Rinaldi Rino RiRj @@ -3156,6 +3212,7 @@ sdpd SDPD se seagreen +Searles Secor sectoring sed @@ -3184,6 +3241,7 @@ setvel sfftw sfree Sg +sgcmc Shan Shanno Shapeev @@ -3223,6 +3281,7 @@ Simul simulations Sinkovits Sinnott +sinh sinusoid sinusoidally SiO @@ -3286,6 +3345,7 @@ SPH spica SPICA Spickermann +spinflag splined spparks Sprik @@ -3374,6 +3434,8 @@ Sugaku Suhai Sukumaran Sulc +SumI +SumN sumsq Sunderland supercell @@ -3471,6 +3533,7 @@ thermo thermochemical thermochemistry thermodynamically +thermopotentiostat Thermophysical thermostatted thermostatting @@ -3838,6 +3901,7 @@ workflows Workum Worley Wriggers +writedata Wuppertal Wurtzite www @@ -3852,6 +3916,7 @@ xa xAVX xb Xc +xc xcm Xcm Xcode @@ -3883,6 +3948,7 @@ xplane XPlor xrd xs +xsc xstk xsu xtc @@ -3906,6 +3972,7 @@ Yazdani Ybar ybox Yc +yc ycm Yeh yellowgreen @@ -3922,6 +3989,7 @@ ymin yml Yoshida ys +ysc ysu yu Yu @@ -3939,6 +4007,7 @@ Zavattieri zbl ZBL Zc +zc zcm zeeman Zeeman @@ -3966,6 +4035,7 @@ zmin zmq zN zs +zsc zst Zstandard zstd diff --git a/examples/COUPLE/README b/examples/COUPLE/README index d1e8f01c60..6dd3ddf100 100644 --- a/examples/COUPLE/README +++ b/examples/COUPLE/README @@ -37,8 +37,6 @@ lammps_quest MD with quantum forces, coupling to Quest DFT code lammps_spparks grain-growth Monte Carlo with strain via MD, coupling to SPPARKS kinetic MC code library collection of useful inter-code communication routines -fortran a simple wrapper on the LAMMPS library API that - can be called from Fortran fortran2 a more sophisticated wrapper on the LAMMPS library API that can be called from Fortran fortran_dftb wrapper written by Nir Goldman (LLNL), as an diff --git a/examples/COUPLE/fortran/README b/examples/COUPLE/fortran/README deleted file mode 100644 index f5a1dd873a..0000000000 --- a/examples/COUPLE/fortran/README +++ /dev/null @@ -1,11 +0,0 @@ -libfwrapper.c is a C file that wraps a few functions of the LAMMPS -library API in src/library.h so that it can be called from Fortran. - -See the couple/simple/simple_f77.f90 program for an example of a Fortran -code that does this. - -See the README file in that dir for instructions on how to build a -Fortran code that uses this wrapper and links to the LAMMPS library. - -This legacy wrapper is deprecated and will be removed in a future -release of LAMMPS. Please use the Fortran 90 module instead. diff --git a/examples/COUPLE/fortran/libfwrapper.c b/examples/COUPLE/fortran/libfwrapper.c deleted file mode 100644 index 6c44906a59..0000000000 --- a/examples/COUPLE/fortran/libfwrapper.c +++ /dev/null @@ -1,102 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - 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. -------------------------------------------------------------------------- */ - -/* libwrapper = fortran wrappers for LAMMPS library functions. - See README for compilation instructions */ - -#include "mpi.h" -#include "stdio.h" -#include "stdlib.h" -#include "string.h" -#include "stdint.h" -#include "library.h" /* this is a LAMMPS include file */ - -/* wrapper for creating a lammps instance from fortran. - since fortran has no simple way to emit a C-compatible - argument array, we don't support it. for simplicity, - the address of the pointer to the lammps object is - stored in a 64-bit integer on all platforms. */ - -void lammps_open_(MPI_Fint *comm, int64_t *ptr) -{ - *ptr = (int64_t) lammps_open_fortran(0,NULL,*comm); -} - -/* no-MPI version of the wrapper from above. */ - -void lammps_open_no_mpi_(int64_t *ptr) -{ - void *obj; - - lammps_open_no_mpi(0,NULL,&obj); - *ptr = (int64_t) obj; -} - -/* wrapper for shutting down a lammps instance from fortran. */ - -void lammps_close_(int64_t *ptr) -{ - void *obj; - obj = (void *) *ptr; - - lammps_close(obj); -} - -/* wrapper for passing an input file to lammps from fortran. - since fortran strings are not zero terminated, we have - to pass the length explicitly and make a copy that is. */ - -void lammps_file_(int64_t *ptr, char *fname, MPI_Fint *len) -{ - void *obj; - char *cpy; - - obj = (void *) *ptr; - - cpy = (char *)calloc(*len + 1,sizeof(char)); - memcpy(cpy,fname,*len); - - lammps_file(obj,cpy); - free(cpy); -} - -/* wrapper for passing a line input to lammps from fortran. - since fortran strings are not zero terminated, we have - to pass the length explicitly and make a copy that is. */ - -void lammps_command_(int64_t *ptr, char *line, MPI_Fint *len) -{ - void *obj; - char *cpy; - - obj = (void *) *ptr; - - cpy = (char *)calloc(*len + 1,sizeof(char)); - memcpy(cpy,line,*len); - - lammps_command(obj,cpy); - free(cpy); -} - -/* fortran wrapper to get the number of atoms from lammps. - return values require an interface in fortran, so we - make the wrapper into a procedure. */ - -void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms) -{ - void *obj; - obj = (void *) *ptr; - - *natoms = lammps_get_natoms(obj); -} - diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90 index 86e5a4ba2d..2f4ae2c95e 100644 --- a/examples/COUPLE/fortran2/LAMMPS.F90 +++ b/examples/COUPLE/fortran2/LAMMPS.F90 @@ -1,7 +1,7 @@ !! ----------------------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! www.cs.sandia.gov/~sjplimp/lammps.html -! Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories +! LAMMPS Development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -17,6 +17,15 @@ ! Updated October 2020 by the author (now at the University of Missouri). !-------------------------------------------------------------------------- +!! NOTE ------------------------------------------------------------------- +! This interface is obsolete and may be removed in a future release of +! LAMMPS. The interface in fortran/lammps.f90 replaces this one. That API +! is maintained by the LAMMPS developers and has documentation written for +! it; it is based loosely on this one, but binds all procedures to a lammps +! derived type. That interface was written in large +! part by the same author, but is also supported by other developers. +!-------------------------------------------------------------------------- + !! LAMMPS, a Fortran 2003 module containing an interface between Fortran !! programs and the C-style functions in library.cpp that ship with LAMMPS. !! This file should be accompanied by LAMMPS-wrapper.cpp and LAMMPS-wrapper.h, diff --git a/examples/COUPLE/fortran2/Makefile b/examples/COUPLE/fortran2/Makefile index f8a2126233..8ac957a4c1 100644 --- a/examples/COUPLE/fortran2/Makefile +++ b/examples/COUPLE/fortran2/Makefile @@ -17,6 +17,10 @@ CXXFLAGS = -O2 -fPIC CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX all : liblammps_fortran.a liblammps_fortran.so + @echo "WARNING: this Fortran interface is obsolete and is no longer +maintained. See $(LAMMPS_ROOT)/fortran for the new, maintained interface +(largely written by the same author). You may continue to use this interface if +desired, but it may eventually be removed from LAMMPS." liblammps_fortran.so : LAMMPS.o LAMMPS-wrapper.o $(FC) $(FFLAGS) -shared -o $@ $^ $(CXXLIB) diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README index 3f88d60750..b36cb43746 100644 --- a/examples/COUPLE/fortran2/README +++ b/examples/COUPLE/fortran2/README @@ -1,3 +1,12 @@ +!! NOTE ------------------------------------------------------------------- +! This interface is obsolete and may be removed in a future release of +! LAMMPS. The interface in fortran/lammps.f90 replaces this one. That API +! is maintained by the LAMMPS developers and has documentation written for +! it; it is based loosely on this one, but binds all procedures to a lammps +! derived type. That interface was written in large +! part by the same author, but is also supported by other developers. +!-------------------------------------------------------------------------- + LAMMPS.F90 defines a Fortran 2003 module, LAMMPS, which wraps all functions in src/library.h so they can be used directly from Fortran-encoded programs. diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 996a27524f..0b7eda7537 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -199,7 +199,7 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp) if (lmp->handle == NULL) return 2; #ifdef _WIN32 - FreeLibrary((HINSTANCE) handle); + FreeLibrary((HINSTANCE) lmp->handle); #else dlclose(lmp->handle); #endif diff --git a/examples/COUPLE/simple/README b/examples/COUPLE/simple/README index 61ee0c324e..2ab0407dea 100644 --- a/examples/COUPLE/simple/README +++ b/examples/COUPLE/simple/README @@ -8,9 +8,8 @@ code to perform a coupled calculation. simple.cpp is the C++ driver simple.c is the C driver simple.f90 is the Fortran driver using the new Fortran module -simple_f77.f90 is the Fortran driver using the legacy Fortran wrapper -The 4 codes do the same thing, so you can compare them to see how to +The 3 codes do the same thing, so you can compare them to see how to drive LAMMPS from each language. See python/example/simple.py to do something similar from Python. The new Fortran driver requires a Fortran module that uses the Fortran 03 ISO_C_BINDING module to @@ -45,12 +44,7 @@ the fortran directory: mpifort -L${HOME}/lammps/src ../../../fortran/lammps.f90 simple.f90 -llammps -o simpleF -This builds the legacy Fortran wrapper and driver with the LAMMPS library -using the mpifort (Fortran) MPI compiler wrapper (assuming GNU gfortran). - -mpifort -std=legacy -L${HOME}/lammps/src ../fortran/libfwrapper.c simple.f90 -llammps -o simpleF77 - -You then run simpleCC, simpleC, simpleF, or simpleF77 on a parallel machine +You then run simpleCC, simpleC, or simpleF on a parallel machine on some number of processors Q with 2 arguments: % mpirun -np Q simpleCC P in.lj @@ -72,8 +66,7 @@ of LAMMPS. You could add any functions you wish to this file to manipulate LAMMPS data however you wish. The Fortran driver is using the Fortran 03 module which uses a derived -type with type bound subroutines. Only a small subset of the C library -functions are currently accessible through the Fortran module. +type with type bound subroutines. The C++ driver does the same thing, except that it instantiates LAMMPS as an object first. Some of the functions in src/library.cpp can be diff --git a/examples/COUPLE/simple/simple_f77.f90 b/examples/COUPLE/simple/simple_f77.f90 deleted file mode 100644 index ac1c03f061..0000000000 --- a/examples/COUPLE/simple/simple_f77.f90 +++ /dev/null @@ -1,125 +0,0 @@ -! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! https://www.lammps.org/, Sandia National Laboratories -! LAMMPS development team: developers@lammps.org -! -! 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. - -! f_driver = simple example of how an umbrella program -! can invoke LAMMPS as a library on some subset of procs -! Syntax: simpleF P in.lammps -! P = # of procs to run LAMMPS on -! must be <= # of procs the driver code itself runs on -! in.lammps = LAMMPS input script -! See README for compilation instructions - -PROGRAM f_driver - IMPLICIT NONE - INCLUDE 'mpif.h' - - INTEGER, PARAMETER :: fp=20 - INTEGER :: n, narg, ierr, me, nprocs, natoms - INTEGER :: lammps, nprocs_lammps, comm_lammps - INTEGER (kind=8) :: ptr - - REAL (kind=8), ALLOCATABLE :: x(:) - REAL (kind=8), PARAMETER :: epsilon=0.1 - - CHARACTER (len=64) :: arg - CHARACTER (len=1024) :: line - - ! setup MPI and various communicators - ! driver runs on all procs in MPI_COMM_WORLD - ! comm_lammps only has 1st P procs (could be all or any subset) - - CALL mpi_init(ierr) - - narg = command_argument_count() - - IF (narg /= 2) THEN - PRINT *, 'Syntax: simpleF P in.lammps' - CALL mpi_abort(MPI_COMM_WORLD,1,ierr) - END IF - - CALL mpi_comm_rank(MPI_COMM_WORLD,me,ierr); - CALL mpi_comm_size(MPI_COMM_WORLD,nprocs,ierr); - - CALL get_command_argument(1,arg) - READ (arg,'(I10)') nprocs_lammps - - IF (nprocs_lammps > nprocs) THEN - IF (me == 0) THEN - PRINT *, 'ERROR: LAMMPS cannot use more procs than available' - CALL mpi_abort(MPI_COMM_WORLD,2,ierr) - END IF - END IF - - lammps = 0 - IF (me < nprocs_lammps) THEN - lammps = 1 - ELSE - lammps = MPI_UNDEFINED - END IF - - CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr) - - ! open LAMMPS input script on rank zero - - CALL get_command_argument(2,arg) - OPEN(UNIT=fp, FILE=arg, ACTION='READ', STATUS='OLD', IOSTAT=ierr) - IF (ierr /= 0) THEN - PRINT *, 'ERROR: Could not open LAMMPS input script' - CALL mpi_abort(MPI_COMM_WORLD,3,ierr); - END IF - - ! run the input script thru LAMMPS one line at a time until end-of-file - ! driver proc 0 reads a line, Bcasts it to all procs - ! (could just send it to proc 0 of comm_lammps and let it Bcast) - ! all LAMMPS procs call lammps_command() on the line */ - - IF (lammps == 1) CALL lammps_open(comm_lammps,ptr) - - n = 0 - DO - IF (me == 0) THEN - READ (UNIT=fp, FMT='(A)', IOSTAT=ierr) line - n = 0 - IF (ierr == 0) THEN - n = LEN(TRIM(line)) - IF (n == 0 ) THEN - line = ' ' - n = 1 - END IF - END IF - END IF - CALL mpi_bcast(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) - IF (n == 0) EXIT - CALL mpi_bcast(line,n,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr) - IF (lammps == 1) CALL lammps_command(ptr,line,n) - END DO - CLOSE(UNIT=fp) - - ! run 10 more steps followed by a single step */ - - IF (lammps == 1) THEN - CALL lammps_command(ptr,'run 10',6) - - CALL lammps_get_natoms(ptr,natoms) - print*,'natoms=',natoms - - CALL lammps_command(ptr,'run 1',5); - END IF - - ! free LAMMPS object - - IF (lammps == 1) CALL lammps_close(ptr); - - ! close down MPI - - CALL mpi_finalize(ierr) - -END PROGRAM f_driver diff --git a/examples/PACKAGES/electrode/README b/examples/PACKAGES/electrode/README index 652194670b..b0c64d496b 100644 --- a/examples/PACKAGES/electrode/README +++ b/examples/PACKAGES/electrode/README @@ -1,14 +1,14 @@ These examples demonstrate the use of the ELECTRODE package for constant potential molecular dynamics. planar/ - au-vac.data -- gold electrodes with vacuum + data.au-vac -- gold electrodes with vacuum in.planar* -- comparison of gold electrodes with vacuum to theoretical capacitance of planar capacitor -- 5x, further labeled by long-range solver (ewald / pppm) and boundary correction (ew2d / ew3dc / ffield) -- the pppm-ew2d combination would not give correct results and will throw an error if selected test.sh -- run all in.planar files and check charge at 1.2V and %difference from theoretical (last column) graph-il/ - graph-il.data -- graphene electrodes with electrolyte (coarse-grained BMIm-PF6) + data.graph-il -- graphene electrodes with electrolyte (coarse-grained BMIm-PF6) in.conp -- reference run at constant potential in.etypes -- type-based smart neighborlists in.ffield -- finite field method with fully periodic cell @@ -18,10 +18,22 @@ graph-il/ in.thermo -- thermalize electrolyte with thermopotentiostat instead of NVT au-aq/ - au-aq.data -- gold electrodes with electrolyte (SPC water + NaCl) + data.au-aq -- gold electrodes with electrolyte (SPC water + NaCl) in.ffield -- finite field method with fully periodic cell in.tf -- Thomas-Fermi metallicity model with more delocalized charges +madelung/ + data.au-elyt -- tiny electrodes with two electrolyte atoms in between + settings.mod -- common settings + in.* -- setup KSpace and fix electrode/conp + plate_cap.py -- compute reference energy and charges from Madelung style sum + eval.py -- compare output of reference and Lammps job (used by test.sh) + test.sh -- run all in.* files and check charge at 1 V and %difference from theoretical (last column) + +piston/ + data.piston -- two electrodes with water + in.piston -- equilibrate distance between rigid electrodes + # future work: # in.cylinder -- comparison of carbon nanotube to theoretical induced charge for charge near circular conductor diff --git a/examples/PACKAGES/electrode/au-aq/in.ffield b/examples/PACKAGES/electrode/au-aq/in.ffield index 094fc39144..de594f8c9a 100644 --- a/examples/PACKAGES/electrode/au-aq/in.ffield +++ b/examples/PACKAGES/electrode/au-aq/in.ffield @@ -4,7 +4,7 @@ boundary p p p # ffield uses periodic z-boundary and no slab include settings.mod # styles, groups, computes and fixes -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot diff --git a/examples/PACKAGES/electrode/au-aq/in.tf b/examples/PACKAGES/electrode/au-aq/in.tf index d73efd10fc..23beb357d8 100644 --- a/examples/PACKAGES/electrode/au-aq/in.tf +++ b/examples/PACKAGES/electrode/au-aq/in.tf @@ -6,7 +6,7 @@ boundary p p p # ffield uses periodic z-boundary and no slab include settings.mod # styles, groups, computes and fixes -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on fix_modify conp tf 6 1.0 18.1715745 fix_modify conp tf 7 1.0 18.1715745 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.1 similarity index 52% rename from examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 rename to examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.1 index 76e15ebe53..2c43724875 100644 --- a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 +++ b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic gold-saline electrochemical cell @@ -37,8 +37,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.002 seconds - read_data CPU = 0.051 seconds + special bonds CPU = 0.006 seconds + read_data CPU = 0.097 seconds group bot type 6 1620 atoms in group bot @@ -52,11 +52,12 @@ group electrolyte type 1 2 3 4 5 fix nvt electrolyte nvt temp 298.0 298.0 241 fix shake SPC shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2160 = # of frozen angles - find clusters CPU = 0.002 seconds + find clusters CPU = 0.006 seconds variable q atom q variable qz atom q*(z-lz/2) @@ -67,12 +68,41 @@ compute qzbot bot reduce sum v_qz compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on 3240 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.24017705 @@ -82,9 +112,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.093542e-07 using double precision MKL FFT 3d grid and FFT values/proc = 472567 349920 - generated 21 of 21 mixed pair_coeff terms from geometric mixing rule +Generated 21 of 21 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 @@ -105,35 +135,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 194.6 | 194.6 | 194.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 194.8 | 194.8 | 194.8 Mbytes Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot - 0 171.61215 298.06731 -39212.819 -35306.164 4.1391573 -4.1391573 78.718381 131.56372 - 50 147.03139 255.37383 -39870.139 -36523.051 4.1312167 -4.1312167 78.563872 131.30255 - 100 149.89027 260.33932 -39878.859 -36466.689 4.0217834 -4.0217834 76.482548 127.82573 - 150 151.7382 263.54893 -39873.178 -36418.942 4.0469977 -4.0469977 76.967548 128.59855 - 200 151.7508 263.57081 -39827.015 -36372.492 4.1830375 -4.1830375 79.554159 132.93925 - 250 152.61146 265.06566 -39791.293 -36317.177 4.1835865 -4.1835865 79.56665 132.97185 - 300 153.51486 266.63475 -39751.841 -36257.16 4.1571861 -4.1571861 79.061431 132.12905 - 350 156.35115 271.561 -39754.955 -36195.708 4.3498059 -4.3498059 82.720202 138.28678 - 400 156.26118 271.40474 -39690.781 -36133.582 4.3444079 -4.3444079 82.619396 138.11873 - 450 158.54164 275.36558 -39681.083 -36071.97 4.2020488 -4.2020488 79.912674 133.55185 - 500 161.40138 280.33258 -39684.185 -36009.972 4.3021924 -4.3021924 81.807527 136.7464 -Loop time of 246.197 on 1 procs for 500 steps with 9798 atoms + 0 171.61215 298.06731 -39021.917 -35115.261 4.1391573 -4.1391573 78.718381 131.56372 + 50 147.03139 255.37383 -39679.603 -36332.515 4.1312167 -4.1312167 78.563872 131.30255 + 100 149.89027 260.33932 -39693.369 -36281.2 4.0217834 -4.0217834 76.482548 127.82573 + 150 151.7382 263.54893 -39686.526 -36232.29 4.0469977 -4.0469977 76.967548 128.59855 + 200 151.7508 263.57081 -39634.089 -36179.566 4.1830375 -4.1830375 79.554159 132.93925 + 250 152.61146 265.06566 -39598.341 -36124.226 4.1835865 -4.1835865 79.56665 132.97185 + 300 153.51486 266.63475 -39560.107 -36065.426 4.1571861 -4.1571861 79.06143 132.12905 + 350 156.35115 271.561 -39554.338 -35995.09 4.3498059 -4.3498059 82.720202 138.28678 + 400 156.26118 271.40474 -39490.412 -35933.213 4.344408 -4.344408 82.619398 138.11874 + 450 158.54163 275.36557 -39487.28 -35878.167 4.2020489 -4.2020489 79.912677 133.55186 + 500 161.40137 280.33257 -39485.763 -35811.55 4.3021927 -4.3021927 81.807532 136.74641 +Loop time of 146.959 on 1 procs for 500 steps with 9798 atoms -Performance: 0.175 ns/day, 136.776 hours/ns, 2.031 timesteps/s -356.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.294 ns/day, 81.644 hours/ns, 3.402 timesteps/s, 33.336 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 105.64 | 105.64 | 105.64 | 0.0 | 42.91 -Bond | 0.0010592 | 0.0010592 | 0.0010592 | 0.0 | 0.00 -Kspace | 37.643 | 37.643 | 37.643 | 0.0 | 15.29 -Neigh | 5.8827 | 5.8827 | 5.8827 | 0.0 | 2.39 -Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.07 -Output | 0.0055762 | 0.0055762 | 0.0055762 | 0.0 | 0.00 -Modify | 96.78 | 96.78 | 96.78 | 0.0 | 39.31 -Other | | 0.06346 | | | 0.03 +Pair | 69.832 | 69.832 | 69.832 | 0.0 | 47.52 +Bond | 0.00091634 | 0.00091634 | 0.00091634 | 0.0 | 0.00 +Kspace | 33.817 | 33.817 | 33.817 | 0.0 | 23.01 +Neigh | 4.2067 | 4.2067 | 4.2067 | 0.0 | 2.86 +Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.08 +Output | 0.0031896 | 0.0031896 | 0.0031896 | 0.0 | 0.00 +Modify | 38.92 | 38.92 | 38.92 | 0.0 | 26.48 +Other | | 0.05687 | | | 0.04 Nlocal: 9798 ave 9798 max 9798 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -147,4 +177,4 @@ Ave neighs/atom = 842.63544 Ave special neighs/atom = 1.3227189 Neighbor list builds = 22 Dangerous builds = 0 -Total wall time: 0:19:39 +Total wall time: 0:05:33 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.4 similarity index 53% rename from examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 rename to examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.4 index 685a71eb74..5a18629cab 100644 --- a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 +++ b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-ffield.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic gold-saline electrochemical cell @@ -39,7 +39,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.149 seconds + read_data CPU = 0.118 seconds group bot type 6 1620 atoms in group bot @@ -53,11 +53,12 @@ group electrolyte type 1 2 3 4 5 fix nvt electrolyte nvt temp 298.0 298.0 241 fix shake SPC shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2160 = # of frozen angles - find clusters CPU = 0.003 seconds + find clusters CPU = 0.002 seconds variable q atom q variable qz atom q*(z-lz/2) @@ -68,12 +69,41 @@ compute qzbot bot reduce sum v_qz compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on 3240 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.24017705 @@ -83,9 +113,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.093542e-07 using double precision MKL FFT 3d grid and FFT values/proc = 138958 87480 - generated 21 of 21 mixed pair_coeff terms from geometric mixing rule +Generated 21 of 21 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 @@ -106,35 +136,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 118.1 | 120.6 | 123.1 Mbytes +Per MPI rank memory allocation (min/avg/max) = 118.2 | 120.7 | 123.2 Mbytes Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot - 0 171.61215 298.06731 -39212.819 -35306.164 4.1391573 -4.1391573 78.718381 131.56372 - 50 147.03139 255.37383 -39870.139 -36523.051 4.1312167 -4.1312167 78.563872 131.30255 - 100 149.89027 260.33932 -39878.859 -36466.689 4.0217834 -4.0217834 76.482548 127.82573 - 150 151.7382 263.54893 -39873.178 -36418.942 4.0469977 -4.0469977 76.967548 128.59855 - 200 151.7508 263.57081 -39827.015 -36372.492 4.1830375 -4.1830375 79.554159 132.93925 - 250 152.61146 265.06566 -39791.293 -36317.177 4.1835865 -4.1835865 79.56665 132.97185 - 300 153.51486 266.63475 -39751.841 -36257.16 4.1571861 -4.1571861 79.061431 132.12905 - 350 156.35115 271.561 -39754.955 -36195.708 4.3498059 -4.3498059 82.7202 138.28678 - 400 156.26118 271.40474 -39690.781 -36133.582 4.3444079 -4.3444079 82.619398 138.11873 - 450 158.54163 275.36558 -39681.083 -36071.97 4.2020488 -4.2020488 79.912675 133.55185 - 500 161.40138 280.33257 -39684.185 -36009.972 4.3021924 -4.3021924 81.807527 136.7464 -Loop time of 111.902 on 4 procs for 500 steps with 9798 atoms + 0 171.61215 298.06731 -39021.917 -35115.261 4.1391573 -4.1391573 78.718381 131.56372 + 50 147.03139 255.37383 -39679.603 -36332.515 4.1312167 -4.1312167 78.563872 131.30255 + 100 149.89027 260.33932 -39693.369 -36281.2 4.0217834 -4.0217834 76.482548 127.82573 + 150 151.7382 263.54893 -39686.526 -36232.29 4.0469977 -4.0469977 76.967548 128.59855 + 200 151.7508 263.57081 -39634.089 -36179.566 4.1830375 -4.1830375 79.554159 132.93925 + 250 152.61146 265.06566 -39598.341 -36124.226 4.1835864 -4.1835864 79.56665 132.97185 + 300 153.51486 266.63475 -39560.107 -36065.426 4.1571861 -4.1571861 79.06143 132.12905 + 350 156.35115 271.561 -39554.338 -35995.09 4.3498059 -4.3498059 82.720201 138.28678 + 400 156.26118 271.40474 -39490.412 -35933.213 4.3444079 -4.3444079 82.619397 138.11873 + 450 158.54163 275.36558 -39487.279 -35878.167 4.202049 -4.202049 79.912678 133.55186 + 500 161.40137 280.33256 -39485.763 -35811.55 4.3021925 -4.3021925 81.807529 136.7464 +Loop time of 97.2399 on 4 procs for 500 steps with 9798 atoms -Performance: 0.386 ns/day, 62.168 hours/ns, 4.468 timesteps/s -97.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.444 ns/day, 54.022 hours/ns, 5.142 timesteps/s, 50.381 katom-step/s +87.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.816 | 31.136 | 40.866 | 166.5 | 27.82 -Bond | 0.00073413 | 0.00080346 | 0.00084203 | 0.0 | 0.00 -Kspace | 29.546 | 39.137 | 48.326 | 146.4 | 34.97 -Neigh | 2.5867 | 2.5872 | 2.5877 | 0.0 | 2.31 -Comm | 0.33289 | 0.33603 | 0.33791 | 0.3 | 0.30 -Output | 0.0022537 | 0.0030028 | 0.005192 | 2.3 | 0.00 -Modify | 38.498 | 38.635 | 38.77 | 2.2 | 34.53 -Other | | 0.06679 | | | 0.06 +Pair | 19.363 | 28.08 | 37.126 | 160.3 | 28.88 +Bond | 0.00094043 | 0.00096516 | 0.00098016 | 0.0 | 0.00 +Kspace | 31.655 | 40.554 | 49.143 | 131.3 | 41.71 +Neigh | 2.2289 | 2.2294 | 2.2297 | 0.0 | 2.29 +Comm | 0.5341 | 0.54079 | 0.5478 | 0.9 | 0.56 +Output | 0.0024141 | 0.0026943 | 0.0034176 | 0.8 | 0.00 +Modify | 25.6 | 25.755 | 25.908 | 2.8 | 26.49 +Other | | 0.07733 | | | 0.08 Nlocal: 2449.5 ave 2908 max 2012 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -148,4 +178,4 @@ Ave neighs/atom = 842.63544 Ave special neighs/atom = 1.3227189 Neighbor list builds = 22 Dangerous builds = 0 -Total wall time: 0:07:48 +Total wall time: 0:03:03 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.1 similarity index 53% rename from examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 rename to examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.1 index 316e092c55..5ed60bc88a 100644 --- a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 +++ b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic gold-saline electrochemical cell # using Thomas-Fermi metallicity model: electrode q and qz will be @@ -39,8 +39,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.010 seconds - read_data CPU = 0.115 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.065 seconds group bot type 6 1620 atoms in group bot @@ -54,11 +54,12 @@ group electrolyte type 1 2 3 4 5 fix nvt electrolyte nvt temp 298.0 298.0 241 fix shake SPC shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2160 = # of frozen angles - find clusters CPU = 0.010 seconds + find clusters CPU = 0.002 seconds variable q atom q variable qz atom q*(z-lz/2) @@ -69,7 +70,7 @@ compute qzbot bot reduce sum v_qz compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on 3240 atoms in group conp_group fix_modify conp tf 6 1.0 18.1715745 fix_modify conp tf 7 1.0 18.1715745 @@ -77,6 +78,35 @@ fix_modify conp tf 7 1.0 18.1715745 thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.24017705 @@ -86,9 +116,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.093542e-07 using double precision MKL FFT 3d grid and FFT values/proc = 472567 349920 - generated 21 of 21 mixed pair_coeff terms from geometric mixing rule +Generated 21 of 21 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 @@ -109,35 +139,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 194.6 | 194.6 | 194.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 194.8 | 194.8 | 194.8 Mbytes Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot - 0 171.61215 298.06731 -39190.106 -35283.45 4.0804484 -4.0804484 79.075127 131.20697 - 50 147.14308 255.56782 -39849.964 -36500.334 3.9990346 -3.9990346 77.497181 128.57759 - 100 149.94935 260.44194 -39857.533 -36444.019 3.8613914 -3.8613914 74.82985 124.15315 - 150 151.95924 263.93285 -39855.567 -36396.299 3.8677064 -3.8677064 74.957279 124.33201 - 200 151.66737 263.42591 -39802.585 -36349.961 3.99842 -3.99842 77.491015 128.54496 - 250 152.36874 264.64408 -39763.306 -36294.716 3.9925863 -3.9925863 77.379445 128.37226 - 300 153.83916 267.19802 -39737.075 -36235.012 3.94995 -3.94995 76.553896 127.00395 - 350 155.88897 270.75827 -39722.265 -36173.539 4.0598524 -4.0598524 78.679643 130.5394 - 400 156.51993 271.85415 -39674.759 -36111.669 4.1312899 -4.1312899 80.060369 132.83599 - 450 160.21339 278.26919 -39697.962 -36050.793 3.9068098 -3.9068098 75.713484 125.59216 - 500 161.63639 280.74075 -39669.412 -35989.849 3.9261656 -3.9261656 76.0806 126.22255 -Loop time of 280.183 on 1 procs for 500 steps with 9798 atoms + 0 171.61215 298.06731 -39001.911 -35095.255 4.0804484 -4.0804484 79.075127 131.20697 + 50 147.14308 255.56782 -39665.525 -36315.894 3.9990346 -3.9990346 77.497181 128.57759 + 100 149.94935 260.44194 -39679.441 -36265.927 3.8613914 -3.8613914 74.82985 124.15315 + 150 151.95924 263.93285 -39677.184 -36217.916 3.8677064 -3.8677064 74.957279 124.33201 + 200 151.66737 263.42591 -39618.173 -36165.549 3.99842 -3.99842 77.491015 128.54496 + 250 152.36874 264.64408 -39579.164 -36110.574 3.9925863 -3.9925863 77.379445 128.37226 + 300 153.83916 267.19802 -39554.899 -36052.836 3.94995 -3.94995 76.553896 127.00395 + 350 155.88897 270.75827 -39535.02 -35986.294 4.0598524 -4.0598524 78.679643 130.5394 + 400 156.51993 271.85415 -39484.219 -35921.13 4.1312898 -4.1312898 80.060368 132.83598 + 450 160.21339 278.26919 -39517.776 -35870.607 3.9068098 -3.9068098 75.713484 125.59216 + 500 161.63639 280.74075 -39488.333 -35808.771 3.9261656 -3.9261656 76.080599 126.22255 +Loop time of 185.804 on 1 procs for 500 steps with 9798 atoms -Performance: 0.154 ns/day, 155.657 hours/ns, 1.785 timesteps/s -341.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.233 ns/day, 103.225 hours/ns, 2.691 timesteps/s, 26.366 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 119.69 | 119.69 | 119.69 | 0.0 | 42.72 -Bond | 0.0010952 | 0.0010952 | 0.0010952 | 0.0 | 0.00 -Kspace | 42.137 | 42.137 | 42.137 | 0.0 | 15.04 -Neigh | 6.5403 | 6.5403 | 6.5403 | 0.0 | 2.33 -Comm | 0.19411 | 0.19411 | 0.19411 | 0.0 | 0.07 -Output | 0.0053644 | 0.0053644 | 0.0053644 | 0.0 | 0.00 -Modify | 111.54 | 111.54 | 111.54 | 0.0 | 39.81 -Other | | 0.07244 | | | 0.03 +Pair | 91 | 91 | 91 | 0.0 | 48.98 +Bond | 0.0010315 | 0.0010315 | 0.0010315 | 0.0 | 0.00 +Kspace | 40.32 | 40.32 | 40.32 | 0.0 | 21.70 +Neigh | 5.6505 | 5.6505 | 5.6505 | 0.0 | 3.04 +Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 0.08 +Output | 0.0041829 | 0.0041829 | 0.0041829 | 0.0 | 0.00 +Modify | 48.607 | 48.607 | 48.607 | 0.0 | 26.16 +Other | | 0.06807 | | | 0.04 Nlocal: 9798 ave 9798 max 9798 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -151,4 +181,4 @@ Ave neighs/atom = 842.7079 Ave special neighs/atom = 1.3227189 Neighbor list builds = 23 Dangerous builds = 0 -Total wall time: 0:21:11 +Total wall time: 0:06:18 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.4 similarity index 53% rename from examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 rename to examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.4 index 450a6c1fda..9791c35b43 100644 --- a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 +++ b/examples/PACKAGES/electrode/au-aq/log.1Dec2022.au-aq-tf.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic gold-saline electrochemical cell # using Thomas-Fermi metallicity model: electrode q and qz will be @@ -41,7 +41,7 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.091 seconds + read_data CPU = 0.114 seconds group bot type 6 1620 atoms in group bot @@ -55,11 +55,12 @@ group electrolyte type 1 2 3 4 5 fix nvt electrolyte nvt temp 298.0 298.0 241 fix shake SPC shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2160 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.002 seconds variable q atom q variable qz atom q*(z-lz/2) @@ -70,7 +71,7 @@ compute qzbot bot reduce sum v_qz compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes on 3240 atoms in group conp_group fix_modify conp tf 6 1.0 18.1715745 fix_modify conp tf 7 1.0 18.1715745 @@ -78,6 +79,35 @@ fix_modify conp tf 7 1.0 18.1715745 thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.24017705 @@ -87,9 +117,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.093542e-07 using double precision MKL FFT 3d grid and FFT values/proc = 138958 87480 - generated 21 of 21 mixed pair_coeff terms from geometric mixing rule +Generated 21 of 21 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 @@ -110,35 +140,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 118.1 | 120.6 | 123.1 Mbytes +Per MPI rank memory allocation (min/avg/max) = 118.2 | 120.7 | 123.2 Mbytes Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot - 0 171.61215 298.06731 -39190.106 -35283.45 4.0804484 -4.0804484 79.075127 131.20697 - 50 147.14308 255.56782 -39849.964 -36500.334 3.9990346 -3.9990346 77.497181 128.57759 - 100 149.94935 260.44194 -39857.533 -36444.019 3.8613914 -3.8613914 74.82985 124.15315 - 150 151.95924 263.93285 -39855.567 -36396.299 3.8677064 -3.8677064 74.957279 124.33201 - 200 151.66737 263.42591 -39802.585 -36349.961 3.99842 -3.99842 77.491015 128.54496 - 250 152.36874 264.64408 -39763.306 -36294.716 3.9925863 -3.9925863 77.379445 128.37226 - 300 153.83916 267.19802 -39737.075 -36235.012 3.94995 -3.94995 76.553896 127.00395 - 350 155.88897 270.75827 -39722.265 -36173.539 4.0598524 -4.0598524 78.679643 130.5394 - 400 156.51993 271.85415 -39674.759 -36111.669 4.1312899 -4.1312899 80.060369 132.83599 - 450 160.21339 278.26919 -39697.962 -36050.793 3.9068098 -3.9068098 75.713485 125.59216 - 500 161.63639 280.74075 -39669.412 -35989.849 3.9261654 -3.9261654 76.080597 126.22255 -Loop time of 110.716 on 4 procs for 500 steps with 9798 atoms + 0 171.61215 298.06731 -39001.911 -35095.255 4.0804484 -4.0804484 79.075127 131.20697 + 50 147.14308 255.56782 -39665.525 -36315.894 3.9990346 -3.9990346 77.497181 128.57759 + 100 149.94935 260.44194 -39679.441 -36265.927 3.8613914 -3.8613914 74.82985 124.15315 + 150 151.95924 263.93285 -39677.184 -36217.916 3.8677064 -3.8677064 74.957279 124.33201 + 200 151.66737 263.42591 -39618.173 -36165.549 3.99842 -3.99842 77.491015 128.54496 + 250 152.36874 264.64408 -39579.163 -36110.574 3.9925863 -3.9925863 77.379445 128.37226 + 300 153.83916 267.19802 -39554.899 -36052.835 3.94995 -3.94995 76.553896 127.00395 + 350 155.88897 270.75826 -39535.02 -35986.294 4.0598523 -4.0598523 78.679642 130.5394 + 400 156.51993 271.85415 -39484.219 -35921.13 4.1312897 -4.1312897 80.060366 132.83598 + 450 160.21339 278.26919 -39517.776 -35870.607 3.9068099 -3.9068099 75.713486 125.59216 + 500 161.63639 280.74075 -39488.333 -35808.771 3.9261657 -3.9261657 76.080602 126.22256 +Loop time of 104.099 on 4 procs for 500 steps with 9798 atoms -Performance: 0.390 ns/day, 61.509 hours/ns, 4.516 timesteps/s -97.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.415 ns/day, 57.833 hours/ns, 4.803 timesteps/s, 47.061 katom-step/s +87.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.17 | 30.449 | 39.65 | 164.9 | 27.50 -Bond | 0.0007313 | 0.00077537 | 0.00081477 | 0.0 | 0.00 -Kspace | 29.854 | 38.911 | 48.058 | 143.8 | 35.14 -Neigh | 2.7206 | 2.7213 | 2.722 | 0.0 | 2.46 -Comm | 0.33023 | 0.33225 | 0.33384 | 0.2 | 0.30 -Output | 0.0024528 | 0.0027565 | 0.0035754 | 0.9 | 0.00 -Modify | 38.091 | 38.233 | 38.365 | 2.1 | 34.53 -Other | | 0.06636 | | | 0.06 +Pair | 20.951 | 30.326 | 40.07 | 166.7 | 29.13 +Bond | 0.00098259 | 0.0010706 | 0.0011926 | 0.3 | 0.00 +Kspace | 33.465 | 43.037 | 52.268 | 137.5 | 41.34 +Neigh | 2.6007 | 2.6014 | 2.6021 | 0.0 | 2.50 +Comm | 0.57766 | 0.58318 | 0.58875 | 0.7 | 0.56 +Output | 0.0022277 | 0.0024765 | 0.0031841 | 0.8 | 0.00 +Modify | 27.292 | 27.47 | 27.647 | 3.1 | 26.39 +Other | | 0.0787 | | | 0.08 Nlocal: 2449.5 ave 2908 max 2017 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -147,9 +177,9 @@ Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.06421e+06 ave 2.7551e+06 max 1.40237e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 8256853 -Ave neighs/atom = 842.708 +Total # of neighbors = 8256852 +Ave neighs/atom = 842.7079 Ave special neighs/atom = 1.3227189 Neighbor list builds = 23 Dangerous builds = 0 -Total wall time: 0:08:22 +Total wall time: 0:03:12 diff --git a/examples/PACKAGES/electrode/graph-il/.gitignore b/examples/PACKAGES/electrode/graph-il/.gitignore index 8ee8bfa0f2..592bb61996 100644 --- a/examples/PACKAGES/electrode/graph-il/.gitignore +++ b/examples/PACKAGES/electrode/graph-il/.gitignore @@ -1 +1,2 @@ log.lammps* +in.temp diff --git a/examples/PACKAGES/electrode/graph-il/algo_test.sh b/examples/PACKAGES/electrode/graph-il/algo_test.sh new file mode 100755 index 0000000000..6106fe02dc --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/algo_test.sh @@ -0,0 +1,28 @@ +#!/bin/bash + +LMP_BIN="$1" +NP="${2:-1}" +echo "MPI over $NP procs:" +for feat in conp etypes tf +do + echo "Using base input file in.$feat:" + echo "mat_inv, log excerpts:" + logfile="log.algo_test.$NP.$feat" + mpirun -np $NP $LMP_BIN -i in.$feat -l $logfile > /dev/null 2>&1 + grep -A2 'Per MPI rank' $logfile + grep -B1 'Loop time' $logfile + rm $logfile + for cgtype in mat_cg cg + do + for tol in 1e-4 1e-5 1e-6 + do + echo "$cgtype, tol = $tol, log excerpts:" + logfile="log.algo_test.$NP.$feat.$cgtype.$tol" + sed '/electrode/ s/$/ algo '"$cgtype"' '"$tol"'/' in.$feat > in.temp + mpirun -np $NP $LMP_BIN -i in.temp -l $logfile > /dev/null 2>&1 + grep -A2 'Per MPI rank' $logfile + grep -B1 'Loop time' $logfile + rm $logfile + done + done +done diff --git a/examples/PACKAGES/electrode/graph-il/data.graph-il b/examples/PACKAGES/electrode/graph-il/data.graph-il index 600adeb64f..597e3c21d8 100644 --- a/examples/PACKAGES/electrode/graph-il/data.graph-il +++ b/examples/PACKAGES/electrode/graph-il/data.graph-il @@ -3,7 +3,7 @@ LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 o 3776 atoms 640 bonds 320 angles - 5 atom types + 6 atom types 2 bond types 1 angle types @@ -18,6 +18,7 @@ LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 o 3 57.119999 # Roy-Maroncelli BMI3 4 144.960007 # Roy-Maroncelli PF64 5 12.001000 # carbon 5 + 6 12.001000 # carbon 5 Pair Coeffs # lj/cut/coul/long @@ -26,6 +27,7 @@ Pair Coeffs # lj/cut/coul/long 3 0.43738 5.04 4 1.12572 5.06 5 0.05497 3.37 +6 0.05497 3.37 Bond Coeffs # harmonic @@ -1318,1252 +1320,1252 @@ Angle Coeffs # harmonic 1278 639 2 0.157800 13.112696 26.068785 21.224487 # 2 1279 639 3 0.184800 13.700453 25.668398 15.818604 # 3 1280 640 4 -0.780000 30.804737 25.139051 26.365158 # 4 -1281 645 5 0.000000 1.229756 1.065000 -61.575001 # 5 -1282 645 5 0.000000 3.689268 1.065000 -61.575001 # 5 -1283 645 5 0.000000 2.459512 0.355000 -61.575001 # 5 -1284 645 5 0.000000 6.148780 1.065000 -61.575001 # 5 -1285 645 5 0.000000 4.919024 0.355000 -61.575001 # 5 -1286 645 5 0.000000 8.608293 1.065000 -61.575001 # 5 -1287 645 5 0.000000 7.378536 0.355000 -61.575001 # 5 -1288 645 5 0.000000 11.067804 1.065000 -61.575001 # 5 -1289 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6.148780 25.205000 58.225006 # 5 +3526 644 6 0.000000 7.378536 24.495001 58.225006 # 5 +3527 646 6 0.000000 7.378536 24.495001 61.574997 # 5 +3528 646 6 0.000000 6.148780 23.785000 61.574997 # 5 +3529 644 6 0.000000 8.608293 25.205000 58.225006 # 5 +3530 644 6 0.000000 9.838048 24.495001 58.225006 # 5 +3531 646 6 0.000000 9.838048 24.495001 61.574997 # 5 +3532 646 6 0.000000 8.608293 23.785000 61.574997 # 5 +3533 644 6 0.000000 11.067804 25.205000 58.225006 # 5 +3534 644 6 0.000000 12.297561 24.495001 58.225006 # 5 +3535 646 6 0.000000 12.297561 24.495001 61.574997 # 5 +3536 646 6 0.000000 11.067804 23.785000 61.574997 # 5 +3537 644 6 0.000000 13.527316 25.205000 58.225006 # 5 +3538 644 6 0.000000 14.757072 24.495001 58.225006 # 5 +3539 646 6 0.000000 14.757072 24.495001 61.574997 # 5 +3540 646 6 0.000000 13.527316 23.785000 61.574997 # 5 +3541 644 6 0.000000 15.986829 25.205000 58.225006 # 5 +3542 644 6 0.000000 17.216585 24.495001 58.225006 # 5 +3543 646 6 0.000000 17.216585 24.495001 61.574997 # 5 +3544 646 6 0.000000 15.986829 23.785000 61.574997 # 5 +3545 644 6 0.000000 18.446341 25.205000 58.225006 # 5 +3546 644 6 0.000000 19.676096 24.495001 58.225006 # 5 +3547 646 6 0.000000 19.676096 24.495001 61.574997 # 5 +3548 646 6 0.000000 18.446341 23.785000 61.574997 # 5 +3549 644 6 0.000000 20.905853 25.205000 58.225006 # 5 +3550 644 6 0.000000 22.135609 24.495001 58.225006 # 5 +3551 646 6 0.000000 22.135609 24.495001 61.574997 # 5 +3552 646 6 0.000000 20.905853 23.785000 61.574997 # 5 +3553 644 6 0.000000 23.365364 25.205000 58.225006 # 5 +3554 644 6 0.000000 24.595121 24.495001 58.225006 # 5 +3555 646 6 0.000000 24.595121 24.495001 61.574997 # 5 +3556 646 6 0.000000 23.365364 23.785000 61.574997 # 5 +3557 644 6 0.000000 25.824877 25.205000 58.225006 # 5 +3558 644 6 0.000000 27.054632 24.495001 58.225006 # 5 +3559 646 6 0.000000 27.054632 24.495001 61.574997 # 5 +3560 646 6 0.000000 25.824877 23.785000 61.574997 # 5 +3561 644 6 0.000000 28.284389 25.205000 58.225006 # 5 +3562 644 6 0.000000 29.514145 24.495001 58.225006 # 5 +3563 646 6 0.000000 29.514145 24.495001 61.574997 # 5 +3564 646 6 0.000000 28.284389 23.785000 61.574997 # 5 +3565 644 6 0.000000 30.743900 25.205000 58.225006 # 5 +3566 644 6 0.000000 31.973658 24.495001 58.225006 # 5 +3567 646 6 0.000000 31.973658 24.495001 61.574997 # 5 +3568 646 6 0.000000 30.743900 23.785000 61.574997 # 5 +3569 644 6 0.000000 1.229756 26.625000 58.225006 # 5 +3570 646 6 0.000000 1.229756 26.625000 61.574997 # 5 +3571 644 6 0.000000 2.459512 27.335001 58.225006 # 5 +3572 644 6 0.000000 3.689268 26.625000 58.225006 # 5 +3573 646 6 0.000000 3.689268 26.625000 61.574997 # 5 +3574 646 6 0.000000 2.459512 25.915003 61.574997 # 5 +3575 644 6 0.000000 4.919024 27.335001 58.225006 # 5 +3576 644 6 0.000000 6.148780 26.625000 58.225006 # 5 +3577 646 6 0.000000 6.148780 26.625000 61.574997 # 5 +3578 646 6 0.000000 4.919024 25.915003 61.574997 # 5 +3579 644 6 0.000000 7.378536 27.335001 58.225006 # 5 +3580 644 6 0.000000 8.608293 26.625000 58.225006 # 5 +3581 646 6 0.000000 8.608293 26.625000 61.574997 # 5 +3582 646 6 0.000000 7.378536 25.915003 61.574997 # 5 +3583 644 6 0.000000 9.838048 27.335001 58.225006 # 5 +3584 644 6 0.000000 11.067804 26.625000 58.225006 # 5 +3585 646 6 0.000000 11.067804 26.625000 61.574997 # 5 +3586 646 6 0.000000 9.838048 25.915003 61.574997 # 5 +3587 644 6 0.000000 12.297561 27.335001 58.225006 # 5 +3588 644 6 0.000000 13.527316 26.625000 58.225006 # 5 +3589 646 6 0.000000 13.527316 26.625000 61.574997 # 5 +3590 646 6 0.000000 12.297561 25.915003 61.574997 # 5 +3591 644 6 0.000000 14.757072 27.335001 58.225006 # 5 +3592 644 6 0.000000 15.986829 26.625000 58.225006 # 5 +3593 646 6 0.000000 15.986829 26.625000 61.574997 # 5 +3594 646 6 0.000000 14.757072 25.915003 61.574997 # 5 +3595 644 6 0.000000 17.216585 27.335001 58.225006 # 5 +3596 644 6 0.000000 18.446341 26.625000 58.225006 # 5 +3597 646 6 0.000000 18.446341 26.625000 61.574997 # 5 +3598 646 6 0.000000 17.216585 25.915003 61.574997 # 5 +3599 644 6 0.000000 19.676096 27.335001 58.225006 # 5 +3600 644 6 0.000000 20.905853 26.625000 58.225006 # 5 +3601 646 6 0.000000 20.905853 26.625000 61.574997 # 5 +3602 646 6 0.000000 19.676096 25.915003 61.574997 # 5 +3603 644 6 0.000000 22.135609 27.335001 58.225006 # 5 +3604 644 6 0.000000 23.365364 26.625000 58.225006 # 5 +3605 646 6 0.000000 23.365364 26.625000 61.574997 # 5 +3606 646 6 0.000000 22.135609 25.915003 61.574997 # 5 +3607 644 6 0.000000 24.595121 27.335001 58.225006 # 5 +3608 644 6 0.000000 25.824877 26.625000 58.225006 # 5 +3609 646 6 0.000000 25.824877 26.625000 61.574997 # 5 +3610 646 6 0.000000 24.595121 25.915003 61.574997 # 5 +3611 644 6 0.000000 27.054632 27.335001 58.225006 # 5 +3612 644 6 0.000000 28.284389 26.625000 58.225006 # 5 +3613 646 6 0.000000 28.284389 26.625000 61.574997 # 5 +3614 646 6 0.000000 27.054632 25.915003 61.574997 # 5 +3615 644 6 0.000000 29.514145 27.335001 58.225006 # 5 +3616 644 6 0.000000 30.743900 26.625000 58.225006 # 5 +3617 646 6 0.000000 30.743900 26.625000 61.574997 # 5 +3618 646 6 0.000000 29.514145 25.915003 61.574997 # 5 +3619 644 6 0.000000 31.973658 27.335001 58.225006 # 5 +3620 646 6 0.000000 31.973658 25.915003 61.574997 # 5 +3621 644 6 0.000000 1.229756 29.465000 58.225006 # 5 +3622 644 6 0.000000 2.459512 28.754999 58.225006 # 5 +3623 646 6 0.000000 2.459512 28.754999 61.574997 # 5 +3624 646 6 0.000000 1.229756 28.045000 61.574997 # 5 +3625 644 6 0.000000 3.689268 29.465000 58.225006 # 5 +3626 644 6 0.000000 4.919024 28.754999 58.225006 # 5 +3627 646 6 0.000000 4.919024 28.754999 61.574997 # 5 +3628 646 6 0.000000 3.689268 28.045000 61.574997 # 5 +3629 644 6 0.000000 6.148780 29.465000 58.225006 # 5 +3630 644 6 0.000000 7.378536 28.754999 58.225006 # 5 +3631 646 6 0.000000 7.378536 28.754999 61.574997 # 5 +3632 646 6 0.000000 6.148780 28.045000 61.574997 # 5 +3633 644 6 0.000000 8.608293 29.465000 58.225006 # 5 +3634 644 6 0.000000 9.838048 28.754999 58.225006 # 5 +3635 646 6 0.000000 9.838048 28.754999 61.574997 # 5 +3636 646 6 0.000000 8.608293 28.045000 61.574997 # 5 +3637 644 6 0.000000 11.067804 29.465000 58.225006 # 5 +3638 644 6 0.000000 12.297561 28.754999 58.225006 # 5 +3639 646 6 0.000000 12.297561 28.754999 61.574997 # 5 +3640 646 6 0.000000 11.067804 28.045000 61.574997 # 5 +3641 644 6 0.000000 13.527316 29.465000 58.225006 # 5 +3642 644 6 0.000000 14.757072 28.754999 58.225006 # 5 +3643 646 6 0.000000 14.757072 28.754999 61.574997 # 5 +3644 646 6 0.000000 13.527316 28.045000 61.574997 # 5 +3645 644 6 0.000000 15.986829 29.465000 58.225006 # 5 +3646 644 6 0.000000 17.216585 28.754999 58.225006 # 5 +3647 646 6 0.000000 17.216585 28.754999 61.574997 # 5 +3648 646 6 0.000000 15.986829 28.045000 61.574997 # 5 +3649 644 6 0.000000 18.446341 29.465000 58.225006 # 5 +3650 644 6 0.000000 19.676096 28.754999 58.225006 # 5 +3651 646 6 0.000000 19.676096 28.754999 61.574997 # 5 +3652 646 6 0.000000 18.446341 28.045000 61.574997 # 5 +3653 644 6 0.000000 20.905853 29.465000 58.225006 # 5 +3654 644 6 0.000000 22.135609 28.754999 58.225006 # 5 +3655 646 6 0.000000 22.135609 28.754999 61.574997 # 5 +3656 646 6 0.000000 20.905853 28.045000 61.574997 # 5 +3657 644 6 0.000000 23.365364 29.465000 58.225006 # 5 +3658 644 6 0.000000 24.595121 28.754999 58.225006 # 5 +3659 646 6 0.000000 24.595121 28.754999 61.574997 # 5 +3660 646 6 0.000000 23.365364 28.045000 61.574997 # 5 +3661 644 6 0.000000 25.824877 29.465000 58.225006 # 5 +3662 644 6 0.000000 27.054632 28.754999 58.225006 # 5 +3663 646 6 0.000000 27.054632 28.754999 61.574997 # 5 +3664 646 6 0.000000 25.824877 28.045000 61.574997 # 5 +3665 644 6 0.000000 28.284389 29.465000 58.225006 # 5 +3666 644 6 0.000000 29.514145 28.754999 58.225006 # 5 +3667 646 6 0.000000 29.514145 28.754999 61.574997 # 5 +3668 646 6 0.000000 28.284389 28.045000 61.574997 # 5 +3669 644 6 0.000000 30.743900 29.465000 58.225006 # 5 +3670 644 6 0.000000 31.973658 28.754999 58.225006 # 5 +3671 646 6 0.000000 31.973658 28.754999 61.574997 # 5 +3672 646 6 0.000000 30.743900 28.045000 61.574997 # 5 +3673 644 6 0.000000 1.229756 30.885000 58.225006 # 5 +3674 646 6 0.000000 1.229756 30.885000 61.574997 # 5 +3675 644 6 0.000000 2.459512 31.594999 58.225006 # 5 +3676 644 6 0.000000 3.689268 30.885000 58.225006 # 5 +3677 646 6 0.000000 3.689268 30.885000 61.574997 # 5 +3678 646 6 0.000000 2.459512 30.174999 61.574997 # 5 +3679 644 6 0.000000 4.919024 31.594999 58.225006 # 5 +3680 644 6 0.000000 6.148780 30.885000 58.225006 # 5 +3681 646 6 0.000000 6.148780 30.885000 61.574997 # 5 +3682 646 6 0.000000 4.919024 30.174999 61.574997 # 5 +3683 644 6 0.000000 7.378536 31.594999 58.225006 # 5 +3684 644 6 0.000000 8.608293 30.885000 58.225006 # 5 +3685 646 6 0.000000 8.608293 30.885000 61.574997 # 5 +3686 646 6 0.000000 7.378536 30.174999 61.574997 # 5 +3687 644 6 0.000000 9.838048 31.594999 58.225006 # 5 +3688 644 6 0.000000 11.067804 30.885000 58.225006 # 5 +3689 646 6 0.000000 11.067804 30.885000 61.574997 # 5 +3690 646 6 0.000000 9.838048 30.174999 61.574997 # 5 +3691 644 6 0.000000 12.297561 31.594999 58.225006 # 5 +3692 644 6 0.000000 13.527316 30.885000 58.225006 # 5 +3693 646 6 0.000000 13.527316 30.885000 61.574997 # 5 +3694 646 6 0.000000 12.297561 30.174999 61.574997 # 5 +3695 644 6 0.000000 14.757072 31.594999 58.225006 # 5 +3696 644 6 0.000000 15.986829 30.885000 58.225006 # 5 +3697 646 6 0.000000 15.986829 30.885000 61.574997 # 5 +3698 646 6 0.000000 14.757072 30.174999 61.574997 # 5 +3699 644 6 0.000000 17.216585 31.594999 58.225006 # 5 +3700 644 6 0.000000 18.446341 30.885000 58.225006 # 5 +3701 646 6 0.000000 18.446341 30.885000 61.574997 # 5 +3702 646 6 0.000000 17.216585 30.174999 61.574997 # 5 +3703 644 6 0.000000 19.676096 31.594999 58.225006 # 5 +3704 644 6 0.000000 20.905853 30.885000 58.225006 # 5 +3705 646 6 0.000000 20.905853 30.885000 61.574997 # 5 +3706 646 6 0.000000 19.676096 30.174999 61.574997 # 5 +3707 644 6 0.000000 22.135609 31.594999 58.225006 # 5 +3708 644 6 0.000000 23.365364 30.885000 58.225006 # 5 +3709 646 6 0.000000 23.365364 30.885000 61.574997 # 5 +3710 646 6 0.000000 22.135609 30.174999 61.574997 # 5 +3711 644 6 0.000000 24.595121 31.594999 58.225006 # 5 +3712 644 6 0.000000 25.824877 30.885000 58.225006 # 5 +3713 646 6 0.000000 25.824877 30.885000 61.574997 # 5 +3714 646 6 0.000000 24.595121 30.174999 61.574997 # 5 +3715 644 6 0.000000 27.054632 31.594999 58.225006 # 5 +3716 644 6 0.000000 28.284389 30.885000 58.225006 # 5 +3717 646 6 0.000000 28.284389 30.885000 61.574997 # 5 +3718 646 6 0.000000 27.054632 30.174999 61.574997 # 5 +3719 644 6 0.000000 29.514145 31.594999 58.225006 # 5 +3720 644 6 0.000000 30.743900 30.885000 58.225006 # 5 +3721 646 6 0.000000 30.743900 30.885000 61.574997 # 5 +3722 646 6 0.000000 29.514145 30.174999 61.574997 # 5 +3723 644 6 0.000000 31.973658 31.594999 58.225006 # 5 +3724 646 6 0.000000 31.973658 30.174999 61.574997 # 5 +3725 644 6 0.000000 1.229756 33.724998 58.225006 # 5 +3726 644 6 0.000000 2.459512 33.014999 58.225006 # 5 +3727 646 6 0.000000 2.459512 33.014999 61.574997 # 5 +3728 646 6 0.000000 1.229756 32.305000 61.574997 # 5 +3729 644 6 0.000000 3.689268 33.724998 58.225006 # 5 +3730 644 6 0.000000 4.919024 33.014999 58.225006 # 5 +3731 646 6 0.000000 4.919024 33.014999 61.574997 # 5 +3732 646 6 0.000000 3.689268 32.305000 61.574997 # 5 +3733 644 6 0.000000 6.148780 33.724998 58.225006 # 5 +3734 644 6 0.000000 7.378536 33.014999 58.225006 # 5 +3735 646 6 0.000000 7.378536 33.014999 61.574997 # 5 +3736 646 6 0.000000 6.148780 32.305000 61.574997 # 5 +3737 644 6 0.000000 8.608293 33.724998 58.225006 # 5 +3738 644 6 0.000000 9.838048 33.014999 58.225006 # 5 +3739 646 6 0.000000 9.838048 33.014999 61.574997 # 5 +3740 646 6 0.000000 8.608293 32.305000 61.574997 # 5 +3741 644 6 0.000000 11.067804 33.724998 58.225006 # 5 +3742 644 6 0.000000 12.297561 33.014999 58.225006 # 5 +3743 646 6 0.000000 12.297561 33.014999 61.574997 # 5 +3744 646 6 0.000000 11.067804 32.305000 61.574997 # 5 +3745 644 6 0.000000 13.527316 33.724998 58.225006 # 5 +3746 644 6 0.000000 14.757072 33.014999 58.225006 # 5 +3747 646 6 0.000000 14.757072 33.014999 61.574997 # 5 +3748 646 6 0.000000 13.527316 32.305000 61.574997 # 5 +3749 644 6 0.000000 15.986829 33.724998 58.225006 # 5 +3750 644 6 0.000000 17.216585 33.014999 58.225006 # 5 +3751 646 6 0.000000 17.216585 33.014999 61.574997 # 5 +3752 646 6 0.000000 15.986829 32.305000 61.574997 # 5 +3753 644 6 0.000000 18.446341 33.724998 58.225006 # 5 +3754 644 6 0.000000 19.676096 33.014999 58.225006 # 5 +3755 646 6 0.000000 19.676096 33.014999 61.574997 # 5 +3756 646 6 0.000000 18.446341 32.305000 61.574997 # 5 +3757 644 6 0.000000 20.905853 33.724998 58.225006 # 5 +3758 644 6 0.000000 22.135609 33.014999 58.225006 # 5 +3759 646 6 0.000000 22.135609 33.014999 61.574997 # 5 +3760 646 6 0.000000 20.905853 32.305000 61.574997 # 5 +3761 644 6 0.000000 23.365364 33.724998 58.225006 # 5 +3762 644 6 0.000000 24.595121 33.014999 58.225006 # 5 +3763 646 6 0.000000 24.595121 33.014999 61.574997 # 5 +3764 646 6 0.000000 23.365364 32.305000 61.574997 # 5 +3765 644 6 0.000000 25.824877 33.724998 58.225006 # 5 +3766 644 6 0.000000 27.054632 33.014999 58.225006 # 5 +3767 646 6 0.000000 27.054632 33.014999 61.574997 # 5 +3768 646 6 0.000000 25.824877 32.305000 61.574997 # 5 +3769 644 6 0.000000 28.284389 33.724998 58.225006 # 5 +3770 644 6 0.000000 29.514145 33.014999 58.225006 # 5 +3771 646 6 0.000000 29.514145 33.014999 61.574997 # 5 +3772 646 6 0.000000 28.284389 32.305000 61.574997 # 5 +3773 644 6 0.000000 30.743900 33.724998 58.225006 # 5 +3774 644 6 0.000000 31.973658 33.014999 58.225006 # 5 +3775 646 6 0.000000 31.973658 33.014999 61.574997 # 5 +3776 646 6 0.000000 30.743900 32.305000 61.574997 # 5 Bonds diff --git a/examples/PACKAGES/electrode/graph-il/in.conp b/examples/PACKAGES/electrode/graph-il/in.conp index 12fcd88541..e5eec24da3 100644 --- a/examples/PACKAGES/electrode/graph-il/in.conp +++ b/examples/PACKAGES/electrode/graph-il/in.conp @@ -3,9 +3,9 @@ boundary p p f # slab calculation include settings.mod # styles, groups, computes and fixes -kspace_modify slab 3.0 +kspace_modify slab 3.0 # amat twostep -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on #algo mat_inv thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop diff --git a/examples/PACKAGES/electrode/graph-il/in.conq b/examples/PACKAGES/electrode/graph-il/in.conq index 08429924d4..7f315a4b12 100644 --- a/examples/PACKAGES/electrode/graph-il/in.conq +++ b/examples/PACKAGES/electrode/graph-il/in.conq @@ -5,14 +5,10 @@ boundary p p f # slab calculation include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 -fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option - -# ask fix conq to output electrode potentials to internal variables -variable vbot internal 0.0 -variable vtop internal 0.0 -fix_modify conq set v bot vbot -fix_modify conq set v top vtop +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes on # symm on +variable dv equal f_conq[2]-f_conq[1] +# symm on and off give different electrode potentials, but identical potential difference thermo 50 -thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop f_conq[1] f_conq[2] v_dv run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.conq2 b/examples/PACKAGES/electrode/graph-il/in.conq2 index 46c9ecbf99..d860bf6c1a 100644 --- a/examples/PACKAGES/electrode/graph-il/in.conq2 +++ b/examples/PACKAGES/electrode/graph-il/in.conq2 @@ -5,30 +5,16 @@ boundary p p f # slab calculation include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 -fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes on -# get the four entries of electrode elastance matrix -variable me00 internal 0.0 -variable me01 internal 0.0 -variable me10 internal 0.0 -variable me11 internal 0.0 -fix_modify conp set me bot bot me00 -fix_modify conp set me bot top me01 -fix_modify conp set me top bot me10 -fix_modify conp set me top top me11 - -# get the 0V charges (qsb), and excess charge required to reach preset total charges -variable qsb_bot internal 0.0 -variable qsb_top internal 0.0 -fix_modify conp set qsb bot qsb_bot -fix_modify conp set qsb top qsb_top -variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge -variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge +variable qex_bot equal -1.0-f_conp[1][1] # difference between desired and 0V charge +variable qex_top equal 1.0-f_conp[2][1] # difference between desired and 0V charge # calculate imposed potential as elastance * excess charge # note: fix will wait until the run setup to look for its potential variables -variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top -variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top +# which is why we can define variable names *after* fix conp without error +variable vbot equal f_conp[1][4]*v_qex_bot+f_conp[1][5]*v_qex_top +variable vtop equal f_conp[2][4]*v_qex_bot+f_conp[2][5]*v_qex_top thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop diff --git a/examples/PACKAGES/electrode/graph-il/in.etypes b/examples/PACKAGES/electrode/graph-il/in.etypes index 30edebdc77..990c8bb415 100644 --- a/examples/PACKAGES/electrode/graph-il/in.etypes +++ b/examples/PACKAGES/electrode/graph-il/in.etypes @@ -5,7 +5,7 @@ boundary p p f # slab calculation include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop diff --git a/examples/PACKAGES/electrode/graph-il/in.ffield b/examples/PACKAGES/electrode/graph-il/in.ffield index 3d07402ffd..0771e91e62 100644 --- a/examples/PACKAGES/electrode/graph-il/in.ffield +++ b/examples/PACKAGES/electrode/graph-il/in.ffield @@ -4,7 +4,7 @@ boundary p p p # ffield uses periodic z-boundary and no slab include settings.mod # styles, groups, computes and fixes -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on ffield yes thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop diff --git a/examples/PACKAGES/electrode/graph-il/in.ramp b/examples/PACKAGES/electrode/graph-il/in.ramp index da6053ff9d..e4b897937d 100644 --- a/examples/PACKAGES/electrode/graph-il/in.ramp +++ b/examples/PACKAGES/electrode/graph-il/in.ramp @@ -6,7 +6,7 @@ include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 variable v equal ramp(2,4) -fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes on thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v diff --git a/examples/PACKAGES/electrode/graph-il/in.thermo b/examples/PACKAGES/electrode/graph-il/in.thermo index a1d75196c9..eed574bff6 100644 --- a/examples/PACKAGES/electrode/graph-il/in.thermo +++ b/examples/PACKAGES/electrode/graph-il/in.thermo @@ -6,9 +6,9 @@ include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes on temp 500 100 7 symm on # temp tau rng # to compare to regular constant potential, switch previous line to this: -#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes on symm on fix nve electrolyte nve # note ionic liquid does not reach 500K immediately diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.1 similarity index 51% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.1 index 086f109958..c5cd2579af 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential # for graphene-ionic liquid supercapacitor @@ -37,13 +37,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.036 seconds + special bonds CPU = 0.004 seconds + read_data CPU = 0.027 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -52,24 +59,54 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.005 seconds variable q atom q compute qtop top reduce sum v_q compute qbot bot reduce sum v_q compute ctemp electrolyte temp -kspace_modify slab 3.0 +kspace_modify slab 3.0 # amat twostep -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on #algo mat_inv 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -79,9 +116,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -97,35 +134,35 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 57.15 | 57.15 | 57.15 Mbytes +Per MPI rank memory allocation (min/avg/max) = 57.19 | 57.19 | 57.19 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 - 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 - 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 - 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 - 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 - 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 - 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 - 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 - 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 - 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 -Loop time of 103.439 on 1 procs for 500 steps with 3776 atoms + 100 48.393682 174.34846 25136775 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136657 25137382 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136670 25137517 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136762 25137663 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136871 25137816 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136941 25137975 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136994 25138141 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137052 25138307 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137155 25138463 -0.21037535 0.21037535 +Loop time of 91.5523 on 1 procs for 500 steps with 3776 atoms -Performance: 0.418 ns/day, 57.466 hours/ns, 4.834 timesteps/s -393.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.472 ns/day, 50.862 hours/ns, 5.461 timesteps/s, 20.622 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 19.309 | 19.309 | 19.309 | 0.0 | 18.67 -Bond | 0.0018867 | 0.0018867 | 0.0018867 | 0.0 | 0.00 -Kspace | 23.047 | 23.047 | 23.047 | 0.0 | 22.28 -Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 0.25 -Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.07 -Output | 0.0023085 | 0.0023085 | 0.0023085 | 0.0 | 0.00 -Modify | 60.73 | 60.73 | 60.73 | 0.0 | 58.71 -Other | | 0.01994 | | | 0.02 +Pair | 18.906 | 18.906 | 18.906 | 0.0 | 20.65 +Bond | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.00 +Kspace | 34.476 | 34.476 | 34.476 | 0.0 | 37.66 +Neigh | 0.26641 | 0.26641 | 0.26641 | 0.0 | 0.29 +Comm | 0.069067 | 0.069067 | 0.069067 | 0.0 | 0.08 +Output | 0.0021466 | 0.0021466 | 0.0021466 | 0.0 | 0.00 +Modify | 37.805 | 37.805 | 37.805 | 0.0 | 41.29 +Other | | 0.0271 | | | 0.03 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,4 +176,4 @@ Ave neighs/atom = 457.18432 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:03:10 +Total wall time: 0:01:48 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.4 similarity index 51% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.4 index f74768b08d..ba941705aa 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conp.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential # for graphene-ionic liquid supercapacitor @@ -38,13 +38,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.014 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.038 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -53,24 +60,54 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.003 seconds variable q atom q compute qtop top reduce sum v_q compute qbot bot reduce sum v_q compute ctemp electrolyte temp -kspace_modify slab 3.0 +kspace_modify slab 3.0 # amat twostep -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on #algo mat_inv 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -80,9 +117,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -98,35 +135,35 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 23.13 | 26.96 | 30.79 Mbytes +Per MPI rank memory allocation (min/avg/max) = 23.16 | 26.99 | 30.82 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 - 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 - 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 - 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 - 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 - 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 - 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 - 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 - 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 - 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 -Loop time of 49.6656 on 4 procs for 500 steps with 3776 atoms + 100 48.393682 174.34846 25136775 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136657 25137382 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136670 25137517 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136762 25137663 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136871 25137816 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136941 25137975 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136994 25138141 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137052 25138307 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137155 25138463 -0.21037535 0.21037535 +Loop time of 49.6413 on 4 procs for 500 steps with 3776 atoms -Performance: 0.870 ns/day, 27.592 hours/ns, 10.067 timesteps/s -95.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.870 ns/day, 27.578 hours/ns, 10.072 timesteps/s, 38.033 katom-step/s +76.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.968 | 6.1677 | 6.382 | 6.5 | 12.42 -Bond | 0.00071151 | 0.00078617 | 0.00090387 | 0.0 | 0.00 -Kspace | 17.345 | 17.558 | 17.755 | 3.8 | 35.35 -Neigh | 0.10939 | 0.10945 | 0.10948 | 0.0 | 0.22 -Comm | 0.15295 | 0.15474 | 0.15699 | 0.4 | 0.31 -Output | 0.00074458 | 0.0010336 | 0.0018799 | 1.5 | 0.00 -Modify | 25.634 | 25.641 | 25.645 | 0.1 | 51.63 -Other | | 0.03276 | | | 0.07 +Pair | 5.3666 | 5.4998 | 5.6946 | 5.4 | 11.08 +Bond | 0.0011638 | 0.0012711 | 0.0014555 | 0.3 | 0.00 +Kspace | 24.047 | 24.241 | 24.374 | 2.6 | 48.83 +Neigh | 0.088235 | 0.088328 | 0.088432 | 0.0 | 0.18 +Comm | 0.30907 | 0.31913 | 0.32916 | 1.7 | 0.64 +Output | 0.0010669 | 0.0014463 | 0.0024232 | 1.5 | 0.00 +Modify | 19.435 | 19.445 | 19.454 | 0.2 | 39.17 +Other | | 0.04549 | | | 0.09 Nlocal: 944 ave 951 max 941 min Histogram: 1 2 0 0 0 0 0 0 0 1 @@ -140,4 +177,4 @@ Ave neighs/atom = 457.18432 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:01:11 +Total wall time: 0:00:55 diff --git a/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.1 new file mode 100644 index 0000000000..c75238dc36 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.1 @@ -0,0 +1,186 @@ +LAMMPS (3 Nov 2022) +# electrodes with constrained total charges +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.023 seconds + +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos +416 atoms in group top +group bot subtract ele top +416 atoms in group bot + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.002 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes on # symm on +832 atoms in group conp_group +variable dv equal f_conq[2]-f_conq[1] +# symm on and off give different electrode potentials, but identical potential difference + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop f_conq[1] f_conq[2] v_dv +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conq, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conq, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 54.25 | 54.25 | 54.25 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop f_conq[1] f_conq[2] v_dv + 0 0 0 25137446 25137446 -1 1 -9.931852 10.097344 20.029196 + 50 20.206425 72.797911 25137263 25137472 -1 1 -9.4359366 9.5964514 19.032388 + 100 55.931663 201.50563 25136961 25137537 -1 1 -8.0440112 8.1861787 16.23019 + 150 81.389273 293.22204 25136818 25137656 -1 1 -6.1113109 6.2267114 12.338022 + 200 92.867946 334.57639 25136841 25137798 -1 1 -4.1857807 4.2740694 8.4598501 + 250 97.518304 351.33028 25136942 25137946 -1 1 -2.8383703 2.9101475 5.7485179 + 300 102.36577 368.79431 25137045 25138099 -1 1 -2.3831643 2.4461115 4.8292759 + 350 113.66597 409.50566 25137086 25138256 -1 1 -2.7083563 2.7457811 5.4541374 + 400 122.8443 442.57252 25137148 25138413 -1 1 -3.4311003 3.3941657 6.825266 + 450 128.63713 463.44243 25137235 25138560 -1 1 -4.132871 3.9852959 8.1181669 + 500 131.18361 472.61665 25137344 25138695 -1 1 -4.5104095 4.2567261 8.7671355 +Loop time of 89.4461 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.483 ns/day, 49.692 hours/ns, 5.590 timesteps/s, 21.108 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 19.404 | 19.404 | 19.404 | 0.0 | 21.69 +Bond | 0.0014902 | 0.0014902 | 0.0014902 | 0.0 | 0.00 +Kspace | 35.449 | 35.449 | 35.449 | 0.0 | 39.63 +Neigh | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.30 +Comm | 0.068497 | 0.068497 | 0.068497 | 0.0 | 0.08 +Output | 0.0023974 | 0.0023974 | 0.0023974 | 0.0 | 0.00 +Modify | 34.225 | 34.225 | 34.225 | 0.0 | 38.26 +Other | | 0.03044 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12510 ave 12510 max 12510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:01:48 diff --git a/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.4 new file mode 100644 index 0000000000..65a143ad13 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq.g++.4 @@ -0,0 +1,187 @@ +LAMMPS (3 Nov 2022) +# electrodes with constrained total charges +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.034 seconds + +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos +416 atoms in group top +group bot subtract ele top +416 atoms in group bot + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.002 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes on # symm on +832 atoms in group conp_group +variable dv equal f_conq[2]-f_conq[1] +# symm on and off give different electrode potentials, but identical potential difference + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop f_conq[1] f_conq[2] v_dv +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conq, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conq, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 22.9 | 26.72 | 30.55 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop f_conq[1] f_conq[2] v_dv + 0 0 0 25137446 25137446 -1 1 -9.931852 10.097344 20.029196 + 50 20.206425 72.797911 25137263 25137472 -1 1 -9.4359366 9.5964514 19.032388 + 100 55.931663 201.50563 25136961 25137537 -1 1 -8.0440112 8.1861787 16.23019 + 150 81.389273 293.22204 25136818 25137656 -1 1 -6.1113109 6.2267114 12.338022 + 200 92.867946 334.57639 25136841 25137798 -1 1 -4.1857807 4.2740694 8.4598501 + 250 97.518304 351.33028 25136942 25137946 -1 1 -2.8383703 2.9101475 5.7485179 + 300 102.36577 368.79431 25137045 25138099 -1 1 -2.3831643 2.4461115 4.8292759 + 350 113.66597 409.50566 25137086 25138256 -1 1 -2.7083563 2.7457811 5.4541374 + 400 122.8443 442.57252 25137148 25138413 -1 1 -3.4311003 3.3941657 6.825266 + 450 128.63713 463.44243 25137235 25138560 -1 1 -4.132871 3.9852959 8.1181669 + 500 131.18361 472.61665 25137344 25138695 -1 1 -4.5104095 4.2567261 8.7671355 +Loop time of 53.4299 on 4 procs for 500 steps with 3776 atoms + +Performance: 0.809 ns/day, 29.683 hours/ns, 9.358 timesteps/s, 35.336 katom-step/s +74.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5806 | 5.8872 | 6.1547 | 8.8 | 11.02 +Bond | 0.0011404 | 0.0012245 | 0.0012898 | 0.2 | 0.00 +Kspace | 26.55 | 26.822 | 27.129 | 4.1 | 50.20 +Neigh | 0.098647 | 0.099673 | 0.10083 | 0.3 | 0.19 +Comm | 0.35493 | 0.37282 | 0.3909 | 2.1 | 0.70 +Output | 0.0012274 | 0.001617 | 0.0026374 | 1.5 | 0.00 +Modify | 20.172 | 20.188 | 20.203 | 0.3 | 37.78 +Other | | 0.05647 | | | 0.11 + +Nlocal: 944 ave 948 max 940 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5920.5 ave 5941 max 5899 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 431397 ave 442329 max 421103 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:59 diff --git a/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.1 new file mode 100644 index 0000000000..a3eedd22c7 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (3 Nov 2022) +# electrodes with constrained total charges imposed from dynamically computed potentials +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.022 seconds + +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos +416 atoms in group top +group bot subtract ele top +416 atoms in group bot + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes on +832 atoms in group conp_group + +variable qex_bot equal -1.0-f_conp[1][1] # difference between desired and 0V charge +variable qex_top equal 1.0-f_conp[2][1] # difference between desired and 0V charge + +# calculate imposed potential as elastance * excess charge +# note: fix will wait until the run setup to look for its potential variables +# which is why we can define variable names *after* fix conp without error +variable vbot equal f_conp[1][4]*v_qex_bot+f_conp[1][5]*v_qex_top +variable vtop equal f_conp[2][4]*v_qex_bot+f_conp[2][5]*v_qex_top + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 54.25 | 54.25 | 54.25 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25137446 25137446 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25137263 25137472 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136961 25137537 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136818 25137656 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136841 25137798 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136942 25137946 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25137045 25138099 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25137086 25138256 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25137148 25138413 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137235 25138560 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137344 25138695 -1 1 -4.5104095 4.2567261 +Loop time of 85.5691 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.505 ns/day, 47.538 hours/ns, 5.843 timesteps/s, 22.064 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.558 | 18.558 | 18.558 | 0.0 | 21.69 +Bond | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.00 +Kspace | 33.78 | 33.78 | 33.78 | 0.0 | 39.48 +Neigh | 0.27017 | 0.27017 | 0.27017 | 0.0 | 0.32 +Comm | 0.067438 | 0.067438 | 0.067438 | 0.0 | 0.08 +Output | 0.0026656 | 0.0026656 | 0.0026656 | 0.0 | 0.00 +Modify | 32.86 | 32.86 | 32.86 | 0.0 | 38.40 +Other | | 0.02916 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12510 ave 12510 max 12510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:01:42 diff --git a/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.4 new file mode 100644 index 0000000000..a0b182f3bb --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-conq2.g++.4 @@ -0,0 +1,194 @@ +LAMMPS (3 Nov 2022) +# electrodes with constrained total charges imposed from dynamically computed potentials +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.005 seconds + read_data CPU = 0.044 seconds + +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos +416 atoms in group top +group bot subtract ele top +416 atoms in group bot + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.002 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes on +832 atoms in group conp_group + +variable qex_bot equal -1.0-f_conp[1][1] # difference between desired and 0V charge +variable qex_top equal 1.0-f_conp[2][1] # difference between desired and 0V charge + +# calculate imposed potential as elastance * excess charge +# note: fix will wait until the run setup to look for its potential variables +# which is why we can define variable names *after* fix conp without error +variable vbot equal f_conp[1][4]*v_qex_bot+f_conp[1][5]*v_qex_top +variable vtop equal f_conp[2][4]*v_qex_bot+f_conp[2][5]*v_qex_top + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 22.9 | 26.72 | 30.55 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25137446 25137446 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25137263 25137472 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136961 25137537 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136818 25137656 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136841 25137798 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136942 25137946 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25137045 25138099 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25137086 25138256 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25137148 25138413 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137235 25138560 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137344 25138695 -1 1 -4.5104095 4.2567261 +Loop time of 54.0351 on 4 procs for 500 steps with 3776 atoms + +Performance: 0.799 ns/day, 30.019 hours/ns, 9.253 timesteps/s, 34.940 katom-step/s +75.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.5878 | 6.8799 | 7.1455 | 8.0 | 12.73 +Bond | 0.0011081 | 0.0014187 | 0.0018792 | 0.8 | 0.00 +Kspace | 25.907 | 26.173 | 26.464 | 4.1 | 48.44 +Neigh | 0.16417 | 0.16425 | 0.16438 | 0.0 | 0.30 +Comm | 0.34948 | 0.36296 | 0.37524 | 1.9 | 0.67 +Output | 0.0017398 | 0.0021707 | 0.0033966 | 1.5 | 0.00 +Modify | 20.392 | 20.403 | 20.416 | 0.2 | 37.76 +Other | | 0.04783 | | | 0.09 + +Nlocal: 944 ave 948 max 940 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5920.5 ave 5941 max 5899 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 431397 ave 442329 max 421103 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:01:00 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.1 similarity index 54% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.1 index 3b2fe8b6a1..7fccf30e98 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential and smart neighborlists # for graphene-ionic liquid supercapacitor @@ -37,13 +37,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.024 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.021 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -52,6 +59,7 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters @@ -64,12 +72,41 @@ compute qbot bot reduce sum v_q compute ctemp electrolyte temp kspace_modify slab 3.0 -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -79,9 +116,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -102,35 +139,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes +Per MPI rank memory allocation (min/avg/max) = 54.25 | 54.25 | 54.25 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 - 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 - 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 - 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 - 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 - 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 - 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 - 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 - 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 - 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 -Loop time of 63.497 on 1 procs for 500 steps with 3776 atoms + 100 48.393682 174.34846 25136775 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136657 25137382 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136670 25137517 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136762 25137663 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136871 25137816 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136942 25137975 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136994 25138141 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137052 25138307 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137155 25138463 -0.21037535 0.21037535 +Loop time of 87.0709 on 1 procs for 500 steps with 3776 atoms -Performance: 0.680 ns/day, 35.276 hours/ns, 7.874 timesteps/s -393.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.496 ns/day, 48.373 hours/ns, 5.742 timesteps/s, 21.683 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.628 | 20.628 | 20.628 | 0.0 | 32.49 -Bond | 0.0019309 | 0.0019309 | 0.0019309 | 0.0 | 0.00 -Kspace | 23.61 | 23.61 | 23.61 | 0.0 | 37.18 -Neigh | 0.28156 | 0.28156 | 0.28156 | 0.0 | 0.44 -Comm | 0.061191 | 0.061191 | 0.061191 | 0.0 | 0.10 -Output | 0.0022666 | 0.0022666 | 0.0022666 | 0.0 | 0.00 -Modify | 18.891 | 18.891 | 18.891 | 0.0 | 29.75 -Other | | 0.02047 | | | 0.03 +Pair | 18.617 | 18.617 | 18.617 | 0.0 | 21.38 +Bond | 0.0014056 | 0.0014056 | 0.0014056 | 0.0 | 0.00 +Kspace | 34.856 | 34.856 | 34.856 | 0.0 | 40.03 +Neigh | 0.30015 | 0.30015 | 0.30015 | 0.0 | 0.34 +Comm | 0.065303 | 0.065303 | 0.065303 | 0.0 | 0.08 +Output | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.00 +Modify | 33.201 | 33.201 | 33.201 | 0.0 | 38.13 +Other | | 0.0282 | | | 0.03 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -144,4 +181,4 @@ Ave neighs/atom = 457.18432 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:02:24 +Total wall time: 0:01:43 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.4 similarity index 54% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.4 index ed34a0c735..c0f4139689 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-etypes.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential and smart neighborlists # for graphene-ionic liquid supercapacitor @@ -38,13 +38,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.016 seconds + special bonds CPU = 0.004 seconds + read_data CPU = 0.047 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -53,11 +60,12 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.005 seconds variable q atom q compute qtop top reduce sum v_q @@ -65,12 +73,41 @@ compute qbot bot reduce sum v_q compute ctemp electrolyte temp kspace_modify slab 3.0 -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -80,9 +117,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -103,35 +140,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.9 | 26.72 | 30.55 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 - 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 - 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 - 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 - 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 - 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 - 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 - 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 - 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 - 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 -Loop time of 30.7883 on 4 procs for 500 steps with 3776 atoms + 100 48.393682 174.34846 25136775 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136657 25137382 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136670 25137517 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136762 25137663 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136871 25137816 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136942 25137975 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136994 25138141 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137052 25138307 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137155 25138463 -0.21037535 0.21037535 +Loop time of 48.4075 on 4 procs for 500 steps with 3776 atoms -Performance: 1.403 ns/day, 17.105 hours/ns, 16.240 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.892 ns/day, 26.893 hours/ns, 10.329 timesteps/s, 39.002 katom-step/s +75.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.5102 | 6.7303 | 6.9362 | 7.6 | 21.86 -Bond | 0.00064504 | 0.00071061 | 0.000779 | 0.0 | 0.00 -Kspace | 14.081 | 14.287 | 14.507 | 5.2 | 46.40 -Neigh | 0.11831 | 0.11841 | 0.11851 | 0.0 | 0.38 -Comm | 0.12216 | 0.12434 | 0.12651 | 0.6 | 0.40 -Output | 0.00083347 | 0.0010533 | 0.0017069 | 1.2 | 0.00 -Modify | 9.5052 | 9.5071 | 9.5093 | 0.1 | 30.88 -Other | | 0.01927 | | | 0.06 +Pair | 5.3095 | 5.5504 | 5.7923 | 8.2 | 11.47 +Bond | 0.0011128 | 0.0012414 | 0.0014028 | 0.3 | 0.00 +Kspace | 24.084 | 24.322 | 24.559 | 3.9 | 50.24 +Neigh | 0.093557 | 0.09408 | 0.094377 | 0.1 | 0.19 +Comm | 0.30394 | 0.31319 | 0.3225 | 1.6 | 0.65 +Output | 0.0012719 | 0.0015908 | 0.0024592 | 1.3 | 0.00 +Modify | 18.066 | 18.079 | 18.091 | 0.2 | 37.35 +Other | | 0.04692 | | | 0.10 Nlocal: 944 ave 951 max 941 min Histogram: 1 2 0 0 0 0 0 0 0 1 @@ -145,4 +182,4 @@ Ave neighs/atom = 457.18432 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:56 +Total wall time: 0:00:54 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.1 similarity index 54% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.1 index b7c2eea523..2103f43dfd 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic graphene-ionic liquid supercapacitor @@ -37,13 +37,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.022 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.021 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -52,6 +59,7 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters @@ -63,12 +71,41 @@ compute qtop top reduce sum v_q compute qbot bot reduce sum v_q compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on ffield yes 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20949995 @@ -78,9 +115,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.0544465e-07 using double precision MKL FFT 3d grid and FFT values/proc = 147537 92160 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -101,35 +138,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 49.5 | 49.5 | 49.5 Mbytes +Per MPI rank memory allocation (min/avg/max) = 46.1 | 46.1 | 46.1 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137187 25137187 0.0085209384 -0.0085209384 - 50 17.837642 64.263873 25137027 25137211 0.0045513522 -0.0045513522 - 100 48.393984 174.34955 25136771 25137269 -0.0097291786 0.0097291786 - 150 70.421823 253.70949 25136651 25137377 -0.033522793 0.033522793 - 200 82.205535 296.1628 25136664 25137510 -0.064555648 0.064555648 - 250 87.542843 315.39158 25136754 25137655 -0.098075546 0.098075546 - 300 91.705733 330.38927 25136862 25137806 -0.13006751 0.13006751 - 350 100.36128 361.5727 25136930 25137964 -0.15852814 0.15852814 - 400 111.37586 401.25505 25136982 25138129 -0.18297207 0.18297207 - 450 121.79814 438.80351 25137039 25138294 -0.2023394 0.2023394 - 500 126.95882 457.39597 25137142 25138449 -0.21305221 0.21305221 -Loop time of 36.7618 on 1 procs for 500 steps with 3776 atoms + 0 0 0 25137186 25137186 0.0085209384 -0.0085209384 + 50 17.837642 64.263873 25137027 25137210 0.0045513522 -0.0045513522 + 100 48.393984 174.34955 25136771 25137270 -0.0097291786 0.0097291786 + 150 70.421823 253.70949 25136653 25137378 -0.033522793 0.033522793 + 200 82.205535 296.1628 25136667 25137513 -0.064555648 0.064555648 + 250 87.542843 315.39158 25136758 25137660 -0.098075546 0.098075546 + 300 91.705733 330.38927 25136868 25137812 -0.13006751 0.13006751 + 350 100.36128 361.5727 25136938 25137971 -0.15852814 0.15852814 + 400 111.37586 401.25505 25136990 25138137 -0.18297207 0.18297207 + 450 121.79814 438.80351 25137049 25138303 -0.2023394 0.2023394 + 500 126.95882 457.39597 25137151 25138459 -0.21305221 0.21305221 +Loop time of 53.8411 on 1 procs for 500 steps with 3776 atoms -Performance: 1.175 ns/day, 20.423 hours/ns, 13.601 timesteps/s -393.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.802 ns/day, 29.912 hours/ns, 9.287 timesteps/s, 35.066 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 19.737 | 19.737 | 19.737 | 0.0 | 53.69 -Bond | 0.00092668 | 0.00092668 | 0.00092668 | 0.0 | 0.00 -Kspace | 6.5854 | 6.5854 | 6.5854 | 0.0 | 17.91 -Neigh | 0.33914 | 0.33914 | 0.33914 | 0.0 | 0.92 -Comm | 0.090124 | 0.090124 | 0.090124 | 0.0 | 0.25 -Output | 0.0013975 | 0.0013975 | 0.0013975 | 0.0 | 0.00 -Modify | 9.9834 | 9.9834 | 9.9834 | 0.0 | 27.16 -Other | | 0.02455 | | | 0.07 +Pair | 19.843 | 19.843 | 19.843 | 0.0 | 36.85 +Bond | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.00 +Kspace | 11.232 | 11.232 | 11.232 | 0.0 | 20.86 +Neigh | 0.39189 | 0.39189 | 0.39189 | 0.0 | 0.73 +Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.23 +Output | 0.0017904 | 0.0017904 | 0.0017904 | 0.0 | 0.00 +Modify | 22.207 | 22.207 | 22.207 | 0.0 | 41.25 +Other | | 0.04008 | | | 0.07 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -143,4 +180,4 @@ Ave neighs/atom = 493.56224 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:01:39 +Total wall time: 0:01:10 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.4 similarity index 54% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.4 index 205c08d88e..223530d493 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ffield.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with constant potential using finite field # for z-periodic graphene-ionic liquid supercapacitor @@ -38,13 +38,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.016 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.033 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -53,23 +60,53 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.002 seconds variable q atom q compute qtop top reduce sum v_q compute qbot bot reduce sum v_q compute ctemp electrolyte temp -fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes on ffield yes 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20949995 @@ -79,9 +116,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.0544465e-07 using double precision MKL FFT 3d grid and FFT values/proc = 46644 23552 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -102,35 +139,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 21.96 | 22.27 | 22.77 Mbytes +Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.34 | 21.65 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137187 25137187 0.0085209384 -0.0085209384 - 50 17.837642 64.263873 25137027 25137211 0.0045513522 -0.0045513522 - 100 48.393984 174.34955 25136771 25137269 -0.0097291786 0.0097291786 - 150 70.421823 253.70949 25136651 25137377 -0.033522793 0.033522793 - 200 82.205535 296.1628 25136664 25137510 -0.064555648 0.064555648 - 250 87.542843 315.39158 25136754 25137655 -0.098075546 0.098075546 - 300 91.705733 330.38927 25136862 25137806 -0.13006751 0.13006751 - 350 100.36128 361.5727 25136930 25137964 -0.15852814 0.15852814 - 400 111.37586 401.25505 25136982 25138129 -0.18297207 0.18297207 - 450 121.79814 438.80351 25137039 25138294 -0.2023394 0.2023394 - 500 126.95882 457.39597 25137142 25138449 -0.21305221 0.21305221 -Loop time of 19.3932 on 4 procs for 500 steps with 3776 atoms + 0 0 0 25137186 25137186 0.0085209384 -0.0085209384 + 50 17.837642 64.263873 25137027 25137210 0.0045513522 -0.0045513522 + 100 48.393984 174.34955 25136771 25137270 -0.0097291786 0.0097291786 + 150 70.421823 253.70949 25136653 25137378 -0.033522793 0.033522793 + 200 82.205535 296.1628 25136667 25137513 -0.064555648 0.064555648 + 250 87.542843 315.39158 25136758 25137660 -0.098075546 0.098075546 + 300 91.705733 330.38927 25136868 25137812 -0.13006751 0.13006751 + 350 100.36128 361.5727 25136938 25137971 -0.15852814 0.15852814 + 400 111.37586 401.25505 25136990 25138137 -0.18297207 0.18297207 + 450 121.79814 438.80351 25137049 25138303 -0.2023394 0.2023394 + 500 126.95882 457.39597 25137151 25138459 -0.21305221 0.21305221 +Loop time of 26.2807 on 4 procs for 500 steps with 3776 atoms -Performance: 2.228 ns/day, 10.774 hours/ns, 25.782 timesteps/s -96.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1.644 ns/day, 14.600 hours/ns, 19.025 timesteps/s, 71.840 katom-step/s +83.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.1247 | 7.6399 | 8.1323 | 13.3 | 39.39 -Bond | 0.00072445 | 0.00077581 | 0.00085933 | 0.0 | 0.00 -Kspace | 5.098 | 5.5905 | 6.1036 | 15.6 | 28.83 -Neigh | 0.145 | 0.14517 | 0.14532 | 0.0 | 0.75 -Comm | 0.24683 | 0.25127 | 0.25907 | 1.0 | 1.30 -Output | 0.00084146 | 0.0011298 | 0.0019741 | 1.5 | 0.01 -Modify | 5.6957 | 5.7129 | 5.729 | 0.6 | 29.46 -Other | | 0.05153 | | | 0.27 +Pair | 5.8233 | 6.1941 | 6.6294 | 12.1 | 23.57 +Bond | 0.0010807 | 0.0011705 | 0.0013494 | 0.3 | 0.00 +Kspace | 8.0325 | 8.4703 | 8.8457 | 10.4 | 32.23 +Neigh | 0.14184 | 0.1421 | 0.14238 | 0.1 | 0.54 +Comm | 0.52248 | 0.54323 | 0.56352 | 2.7 | 2.07 +Output | 0.00079782 | 0.0011547 | 0.0021987 | 1.8 | 0.00 +Modify | 10.831 | 10.856 | 10.881 | 0.7 | 41.31 +Other | | 0.07293 | | | 0.28 Nlocal: 944 ave 951 max 941 min Histogram: 1 2 0 0 0 0 0 0 0 1 @@ -144,4 +181,4 @@ Ave neighs/atom = 493.56224 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:44 +Total wall time: 0:00:32 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.1 similarity index 52% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.1 index 1dfcbac360..819a605f35 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with equal-style ramped (electrode-)constant potential # for graphene-ionic liquid supercapacitor @@ -37,13 +37,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.014 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.021 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -52,6 +59,7 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters @@ -65,12 +73,41 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 variable v equal ramp(2,4) -fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes on 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -80,9 +117,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -103,35 +140,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes +Per MPI rank memory allocation (min/avg/max) = 54.25 | 54.25 | 54.25 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_v - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 2 - 50 17.839699 64.271283 25137031 25137214 -0.0067894391 0.0067894391 2.2 - 100 48.411618 174.41308 25136774 25137273 -0.033422174 0.033422174 2.4 - 150 70.478909 253.91515 25136654 25137380 -0.071583953 0.071583953 2.6 - 200 82.322716 296.58497 25136666 25137513 -0.11962095 0.11962095 2.8 - 250 87.739905 316.10153 25136754 25137658 -0.17281469 0.17281469 3 - 300 91.974584 331.35786 25136861 25137808 -0.22657123 0.22657123 3.2 - 350 100.73048 362.90284 25136928 25137965 -0.27817429 0.27817429 3.4 - 400 111.78597 402.73256 25136977 25138129 -0.32659395 0.32659395 3.6 - 450 122.14181 440.04167 25137033 25138291 -0.37054363 0.37054363 3.8 - 500 127.32331 458.70912 25137133 25138444 -0.40653009 0.40653009 4 -Loop time of 50.8569 on 1 procs for 500 steps with 3776 atoms + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 2 + 50 17.839699 64.271283 25137031 25137215 -0.0067894391 0.0067894391 2.2 + 100 48.411618 174.41308 25136776 25137275 -0.033422174 0.033422174 2.4 + 150 70.478909 253.91515 25136658 25137384 -0.071583953 0.071583953 2.6 + 200 82.322716 296.58497 25136673 25137521 -0.11962095 0.11962095 2.8 + 250 87.739905 316.10153 25136766 25137670 -0.17281469 0.17281469 3 + 300 91.974584 331.35786 25136877 25137825 -0.22657123 0.22657123 3.2 + 350 100.73048 362.90284 25136949 25137987 -0.27817429 0.27817429 3.4 + 400 111.78597 402.73256 25137004 25138156 -0.32659395 0.32659395 3.6 + 450 122.14181 440.04167 25137066 25138324 -0.37054363 0.37054363 3.8 + 500 127.32331 458.70912 25137171 25138482 -0.40653009 0.40653009 4 +Loop time of 87.6405 on 1 procs for 500 steps with 3776 atoms -Performance: 0.849 ns/day, 28.254 hours/ns, 9.831 timesteps/s -393.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.493 ns/day, 48.689 hours/ns, 5.705 timesteps/s, 21.543 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.166 | 18.166 | 18.166 | 0.0 | 35.72 -Bond | 0.00091918 | 0.00091918 | 0.00091918 | 0.0 | 0.00 -Kspace | 17.267 | 17.267 | 17.267 | 0.0 | 33.95 -Neigh | 0.27635 | 0.27635 | 0.27635 | 0.0 | 0.54 -Comm | 0.044714 | 0.044714 | 0.044714 | 0.0 | 0.09 -Output | 0.0018345 | 0.0018345 | 0.0018345 | 0.0 | 0.00 -Modify | 15.086 | 15.086 | 15.086 | 0.0 | 29.66 -Other | | 0.01409 | | | 0.03 +Pair | 18.484 | 18.484 | 18.484 | 0.0 | 21.09 +Bond | 0.0016824 | 0.0016824 | 0.0016824 | 0.0 | 0.00 +Kspace | 35.426 | 35.426 | 35.426 | 0.0 | 40.42 +Neigh | 0.30201 | 0.30201 | 0.30201 | 0.0 | 0.34 +Comm | 0.066546 | 0.066546 | 0.066546 | 0.0 | 0.08 +Output | 0.0022768 | 0.0022768 | 0.0022768 | 0.0 | 0.00 +Modify | 33.33 | 33.33 | 33.33 | 0.0 | 38.03 +Other | | 0.0286 | | | 0.03 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -145,4 +182,4 @@ Ave neighs/atom = 457.17161 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:01:50 +Total wall time: 0:01:44 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.4 similarity index 52% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.4 index ca7625acd6..9287a669db 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-ramp.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with equal-style ramped (electrode-)constant potential # for graphene-ionic liquid supercapacitor @@ -38,13 +38,20 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.024 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.034 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -53,11 +60,12 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.002 seconds variable q atom q compute qtop top reduce sum v_q @@ -66,12 +74,41 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 variable v equal ramp(2,4) -fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes on 832 atoms in group conp_group thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -81,9 +118,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -104,35 +141,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.9 | 26.72 | 30.55 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_v - 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 2 - 50 17.839699 64.271283 25137031 25137214 -0.0067894391 0.0067894391 2.2 - 100 48.411618 174.41308 25136774 25137273 -0.033422174 0.033422174 2.4 - 150 70.478909 253.91515 25136654 25137380 -0.071583953 0.071583953 2.6 - 200 82.322716 296.58497 25136666 25137513 -0.11962095 0.11962095 2.8 - 250 87.739905 316.10153 25136754 25137658 -0.17281469 0.17281469 3 - 300 91.974584 331.35786 25136861 25137808 -0.22657123 0.22657123 3.2 - 350 100.73048 362.90284 25136928 25137965 -0.27817429 0.27817429 3.4 - 400 111.78597 402.73256 25136977 25138129 -0.32659395 0.32659395 3.6 - 450 122.14181 440.04167 25137033 25138291 -0.37054363 0.37054363 3.8 - 500 127.32331 458.70912 25137133 25138444 -0.40653009 0.40653009 4 -Loop time of 31.7642 on 4 procs for 500 steps with 3776 atoms + 0 0 0 25137190 25137190 0.0085142912 -0.0085142912 2 + 50 17.839699 64.271283 25137031 25137215 -0.0067894391 0.0067894391 2.2 + 100 48.411618 174.41308 25136776 25137275 -0.033422174 0.033422174 2.4 + 150 70.478909 253.91515 25136658 25137384 -0.071583953 0.071583953 2.6 + 200 82.322716 296.58497 25136673 25137521 -0.11962095 0.11962095 2.8 + 250 87.739905 316.10153 25136766 25137670 -0.17281469 0.17281469 3 + 300 91.974584 331.35786 25136877 25137825 -0.22657123 0.22657123 3.2 + 350 100.73048 362.90284 25136949 25137987 -0.27817429 0.27817429 3.4 + 400 111.78597 402.73256 25137004 25138156 -0.32659395 0.32659395 3.6 + 450 122.14181 440.04167 25137066 25138324 -0.37054363 0.37054363 3.8 + 500 127.32331 458.70912 25137171 25138482 -0.40653009 0.40653009 4 +Loop time of 49.2075 on 4 procs for 500 steps with 3776 atoms -Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.878 ns/day, 27.337 hours/ns, 10.161 timesteps/s, 38.368 katom-step/s +75.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.7949 | 7.0359 | 7.3092 | 7.9 | 22.15 -Bond | 0.00069874 | 0.00073747 | 0.00077928 | 0.0 | 0.00 -Kspace | 14.375 | 14.648 | 14.89 | 5.5 | 46.12 -Neigh | 0.12057 | 0.1206 | 0.12062 | 0.0 | 0.38 -Comm | 0.13412 | 0.13439 | 0.13483 | 0.1 | 0.42 -Output | 0.0010019 | 0.0013088 | 0.0020937 | 1.3 | 0.00 -Modify | 9.8017 | 9.8025 | 9.8031 | 0.0 | 30.86 -Other | | 0.02036 | | | 0.06 +Pair | 5.7517 | 5.9151 | 6.0961 | 6.6 | 12.02 +Bond | 0.0011959 | 0.0013362 | 0.0014512 | 0.2 | 0.00 +Kspace | 24.223 | 24.404 | 24.566 | 3.2 | 49.59 +Neigh | 0.10283 | 0.10288 | 0.10301 | 0.0 | 0.21 +Comm | 0.30801 | 0.31944 | 0.33141 | 2.0 | 0.65 +Output | 0.0010416 | 0.0014127 | 0.0024086 | 1.5 | 0.00 +Modify | 18.405 | 18.418 | 18.432 | 0.3 | 37.43 +Other | | 0.04459 | | | 0.09 Nlocal: 944 ave 951 max 941 min Histogram: 1 2 0 0 0 0 0 0 0 1 @@ -146,4 +183,4 @@ Ave neighs/atom = 457.17161 Ave special neighs/atom = 0.50847458 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:58 +Total wall time: 0:00:55 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.1 similarity index 55% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.1 index e6fe963222..42eeb1f97e 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with thermopotentiostat # for graphene-ionic liquid supercapacitor @@ -38,12 +38,19 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.024 seconds + read_data CPU = 0.021 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -52,11 +59,12 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.000 seconds + find clusters CPU = 0.001 seconds variable q atom q compute qtop top reduce sum v_q @@ -65,10 +73,10 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes on temp 500 100 7 symm on # temp tau rng 832 atoms in group conp_group # to compare to regular constant potential, switch previous line to this: -#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes on symm on fix nve electrolyte nve # note ionic liquid does not reach 500K immediately @@ -77,6 +85,35 @@ fix nve electrolyte nve thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -86,9 +123,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -109,35 +146,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes +Per MPI rank memory allocation (min/avg/max) = 54.25 | 54.25 | 54.25 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137187 25137187 0.12767613 -0.12767613 - 50 16.63971 59.94807 25137031 25137203 0.11714714 -0.11714714 - 100 40.785523 146.93846 25136782 25137202 0.1278358 -0.1278358 - 150 53.394067 192.3634 25136654 25137204 0.080257143 -0.080257143 - 200 56.419019 203.26143 25136624 25137205 0.024756489 -0.024756489 - 250 54.922935 197.87147 25136640 25137205 -0.024533719 0.024533719 - 300 52.884861 190.52888 25136660 25137205 -0.066341094 0.066341094 - 350 52.41676 188.84244 25136666 25137206 -0.089546252 0.089546252 - 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 - 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 - 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 -Loop time of 49.9831 on 1 procs for 500 steps with 3776 atoms + 0 0 0 25137188 25137188 0.12767608 -0.12767608 + 50 16.63971 59.94807 25137031 25137202 0.11714711 -0.11714711 + 100 40.785523 146.93846 25136782 25137202 0.12783578 -0.12783578 + 150 53.394067 192.3634 25136653 25137203 0.080257127 -0.080257127 + 200 56.419019 203.26143 25136623 25137204 0.024756474 -0.024756474 + 250 54.922935 197.87147 25136641 25137206 -0.024533734 0.024533734 + 300 52.884861 190.52888 25136664 25137209 -0.066341109 0.066341109 + 350 52.41676 188.84244 25136670 25137210 -0.089546266 0.089546266 + 400 54.366979 195.86852 25136651 25137211 -0.10239755 0.10239755 + 450 54.906542 197.81241 25136645 25137210 -0.099987411 0.099987411 + 500 54.33841 195.7656 25136656 25137216 -0.21295943 0.21295943 +Loop time of 87.5281 on 1 procs for 500 steps with 3776 atoms -Performance: 0.864 ns/day, 27.768 hours/ns, 10.003 timesteps/s -393.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.494 ns/day, 48.627 hours/ns, 5.712 timesteps/s, 21.570 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.01 | 17.01 | 17.01 | 0.0 | 34.03 -Bond | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.00 -Kspace | 18.096 | 18.096 | 18.096 | 0.0 | 36.20 -Neigh | 0.1828 | 0.1828 | 0.1828 | 0.0 | 0.37 -Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 0.09 -Output | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.00 -Modify | 14.632 | 14.632 | 14.632 | 0.0 | 29.27 -Other | | 0.01548 | | | 0.03 +Pair | 18.819 | 18.819 | 18.819 | 0.0 | 21.50 +Bond | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.00 +Kspace | 34.891 | 34.891 | 34.891 | 0.0 | 39.86 +Neigh | 0.21542 | 0.21542 | 0.21542 | 0.0 | 0.25 +Comm | 0.063383 | 0.063383 | 0.063383 | 0.0 | 0.07 +Output | 0.0020476 | 0.0020476 | 0.0020476 | 0.0 | 0.00 +Modify | 33.507 | 33.507 | 33.507 | 0.0 | 38.28 +Other | | 0.0281 | | | 0.03 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -151,4 +188,4 @@ Ave neighs/atom = 457.08845 Ave special neighs/atom = 0.50847458 Neighbor list builds = 5 Dangerous builds = 0 -Total wall time: 0:01:50 +Total wall time: 0:01:44 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.4 similarity index 55% rename from examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 rename to examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.4 index 006fe4d31b..200dc681df 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.1Dec2022.graph-il-thermo.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) # electrodes with thermopotentiostat # for graphene-ionic liquid supercapacitor @@ -39,12 +39,19 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.002 seconds - read_data CPU = 0.025 seconds + read_data CPU = 0.036 seconds -group bot molecule 641 -416 atoms in group bot -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +1891 atoms in group zpos +group ele type 5 +832 atoms in group ele +group top intersect ele zpos 416 atoms in group top +group bot subtract ele top +416 atoms in group bot group bmi type 1 2 3 960 atoms in group bmi @@ -53,11 +60,12 @@ group electrolyte type 1 2 3 4 fix nvt electrolyte nvt temp 500.0 500.0 100 fix shake bmi shake 1e-4 20 0 b 1 2 a 1 +Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.005 seconds variable q atom q compute qtop top reduce sum v_q @@ -66,10 +74,10 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes on temp 500 100 7 symm on # temp tau rng 832 atoms in group conp_group # to compare to regular constant potential, switch previous line to this: -#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes on symm on fix nve electrolyte nve # note ionic liquid does not reach 500K immediately @@ -78,6 +86,35 @@ fix nve electrolyte nve thermo 50 thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.20904498 @@ -87,9 +124,9 @@ PPPM/electrode initialization ... estimated relative force accuracy = 1.1149519e-07 using double precision MKL FFT 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule +Generated 15 of 15 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 @@ -110,35 +147,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.9 | 26.72 | 30.55 Mbytes Step Temp c_ctemp E_pair TotEng c_qbot c_qtop - 0 0 0 25137187 25137187 0.12767613 -0.12767613 - 50 16.63971 59.94807 25137031 25137203 0.11714714 -0.11714714 - 100 40.785523 146.93846 25136782 25137202 0.1278358 -0.1278358 - 150 53.394067 192.3634 25136654 25137204 0.080257143 -0.080257143 - 200 56.419019 203.26143 25136624 25137205 0.024756489 -0.024756489 - 250 54.922935 197.87147 25136640 25137205 -0.024533719 0.024533719 - 300 52.884861 190.52888 25136660 25137205 -0.066341094 0.066341094 - 350 52.41676 188.84244 25136666 25137206 -0.089546252 0.089546252 - 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 - 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 - 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 -Loop time of 27.6772 on 4 procs for 500 steps with 3776 atoms + 0 0 0 25137188 25137188 0.12767608 -0.12767608 + 50 16.63971 59.94807 25137031 25137202 0.11714711 -0.11714711 + 100 40.785523 146.93846 25136782 25137202 0.12783578 -0.12783578 + 150 53.394067 192.3634 25136653 25137203 0.080257127 -0.080257127 + 200 56.419019 203.26143 25136623 25137204 0.024756474 -0.024756474 + 250 54.922935 197.87147 25136641 25137206 -0.024533734 0.024533734 + 300 52.884861 190.52888 25136664 25137209 -0.066341109 0.066341109 + 350 52.41676 188.84244 25136670 25137210 -0.089546266 0.089546266 + 400 54.366979 195.86852 25136651 25137211 -0.10239755 0.10239755 + 450 54.906542 197.81241 25136645 25137210 -0.099987411 0.099987411 + 500 54.33841 195.7656 25136656 25137216 -0.21295943 0.21295943 +Loop time of 49.2564 on 4 procs for 500 steps with 3776 atoms -Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s -91.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.877 ns/day, 27.365 hours/ns, 10.151 timesteps/s, 38.330 katom-step/s +76.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.6214 | 4.8032 | 4.9546 | 6.5 | 17.35 -Bond | 0.0005324 | 0.00060509 | 0.00069468 | 0.0 | 0.00 -Kspace | 13.883 | 14.034 | 14.216 | 3.8 | 50.71 -Neigh | 0.061704 | 0.061727 | 0.06176 | 0.0 | 0.22 -Comm | 0.10101 | 0.10374 | 0.10645 | 0.8 | 0.37 -Output | 0.00086818 | 0.0010909 | 0.001715 | 1.1 | 0.00 -Modify | 8.65 | 8.6524 | 8.6545 | 0.1 | 31.26 -Other | | 0.02055 | | | 0.07 +Pair | 5.6984 | 5.9083 | 6.1177 | 6.4 | 12.00 +Bond | 0.0011785 | 0.0012201 | 0.0013055 | 0.1 | 0.00 +Kspace | 24.311 | 24.519 | 24.729 | 3.1 | 49.78 +Neigh | 0.075406 | 0.075487 | 0.07556 | 0.0 | 0.15 +Comm | 0.29972 | 0.30943 | 0.31881 | 1.7 | 0.63 +Output | 0.0012474 | 0.001684 | 0.0027062 | 1.5 | 0.00 +Modify | 18.377 | 18.384 | 18.391 | 0.2 | 37.32 +Other | | 0.05679 | | | 0.12 Nlocal: 944 ave 951 max 940 min Histogram: 1 1 1 0 0 0 0 0 0 1 @@ -152,4 +189,4 @@ Ave neighs/atom = 457.08845 Ave special neighs/atom = 0.50847458 Neighbor list builds = 5 Dangerous builds = 0 -Total wall time: 0:00:50 +Total wall time: 0:00:55 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 deleted file mode 100644 index 5722e357ec..0000000000 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 +++ /dev/null @@ -1,153 +0,0 @@ -LAMMPS (24 Mar 2022) -# electrodes with constrained total charges -# for graphene-ionic liquid supercapacitor - -boundary p p f # slab calculation -include settings.mod # styles, groups, computes and fixes -# set boundary in main script because ffield is periodic -units real -# distribute electrode atoms among all processors: -if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" - -atom_style full -pair_style lj/cut/coul/long 16 -bond_style harmonic -angle_style harmonic -kspace_style pppm/electrode 1e-7 -# kspace_modify in main script because ffield is periodic - -read_data "data.graph-il" -Reading data file ... - orthogonal box = (0 0 -68) to (32.2 34.4 68) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3776 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 640 bonds - reading angles ... - 320 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.012 seconds - -group bot molecule 641 -416 atoms in group bot -group top molecule 642 -416 atoms in group top - -group bmi type 1 2 3 -960 atoms in group bmi -group electrolyte type 1 2 3 4 -1280 atoms in group electrolyte - -fix nvt electrolyte nvt temp 500.0 500.0 100 -fix shake bmi shake 1e-4 20 0 b 1 2 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 320 = # of frozen angles - find clusters CPU = 0.000 seconds - -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute ctemp electrolyte temp -kspace_modify slab 3.0 - -fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option -832 atoms in group conp_group - -# ask fix conq to output electrode potentials to internal variables -variable vbot internal 0.0 -variable vtop internal 0.0 -fix_modify conq set v bot vbot -fix_modify conq set v top vtop - -thermo 50 -thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop -run 500 -PPPM/electrode initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 0.20904498 - grid = 32 32 200 - stencil order = 5 - estimated absolute RMS force accuracy = 3.7023506e-05 - estimated relative force accuracy = 1.1149519e-07 - using double precision MKL FFT - 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 4 4 16 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix electrode/conq, occasional, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) fix electrode/conq, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes - Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop - 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 - 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 - 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 - 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 - 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 - 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 - 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 - 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 - 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 - 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 - 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 -Loop time of 48.9361 on 1 procs for 500 steps with 3776 atoms - -Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/s -393.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 17.652 | 17.652 | 17.652 | 0.0 | 36.07 -Bond | 0.0010418 | 0.0010418 | 0.0010418 | 0.0 | 0.00 -Kspace | 16.566 | 16.566 | 16.566 | 0.0 | 33.85 -Neigh | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.44 -Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 0.09 -Output | 0.0014585 | 0.0014585 | 0.0014585 | 0.0 | 0.00 -Modify | 14.445 | 14.445 | 14.445 | 0.0 | 29.52 -Other | | 0.0134 | | | 0.03 - -Nlocal: 3776 ave 3776 max 3776 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12510 ave 12510 max 12510 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1725588 -Ave neighs/atom = 456.98835 -Ave special neighs/atom = 0.50847458 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:01:43 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 deleted file mode 100644 index 96343114e6..0000000000 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (24 Mar 2022) -# electrodes with constrained total charges -# for graphene-ionic liquid supercapacitor - -boundary p p f # slab calculation -include settings.mod # styles, groups, computes and fixes -# set boundary in main script because ffield is periodic -units real -# distribute electrode atoms among all processors: -if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" -processors * * 2 - -atom_style full -pair_style lj/cut/coul/long 16 -bond_style harmonic -angle_style harmonic -kspace_style pppm/electrode 1e-7 -# kspace_modify in main script because ffield is periodic - -read_data "data.graph-il" -Reading data file ... - orthogonal box = (0 0 -68) to (32.2 34.4 68) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3776 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 640 bonds - reading angles ... - 320 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.020 seconds - -group bot molecule 641 -416 atoms in group bot -group top molecule 642 -416 atoms in group top - -group bmi type 1 2 3 -960 atoms in group bmi -group electrolyte type 1 2 3 4 -1280 atoms in group electrolyte - -fix nvt electrolyte nvt temp 500.0 500.0 100 -fix shake bmi shake 1e-4 20 0 b 1 2 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 320 = # of frozen angles - find clusters CPU = 0.001 seconds - -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute ctemp electrolyte temp -kspace_modify slab 3.0 - -fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option -832 atoms in group conp_group - -# ask fix conq to output electrode potentials to internal variables -variable vbot internal 0.0 -variable vtop internal 0.0 -fix_modify conq set v bot vbot -fix_modify conq set v top vtop - -thermo 50 -thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop -run 500 -PPPM/electrode initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 0.20904498 - grid = 32 32 200 - stencil order = 5 - estimated absolute RMS force accuracy = 3.7023506e-05 - estimated relative force accuracy = 1.1149519e-07 - using double precision MKL FFT - 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 4 4 16 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix electrode/conq, occasional, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) fix electrode/conq, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes - Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop - 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 - 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 - 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 - 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 - 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 - 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 - 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 - 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 - 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 - 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 - 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 -Loop time of 28.8336 on 4 procs for 500 steps with 3776 atoms - -Performance: 1.498 ns/day, 16.019 hours/ns, 17.341 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.7721 | 5.9353 | 6.144 | 6.0 | 20.58 -Bond | 0.00057855 | 0.00067043 | 0.00074793 | 0.0 | 0.00 -Kspace | 13.485 | 13.694 | 13.857 | 4.0 | 47.49 -Neigh | 0.092021 | 0.092044 | 0.092068 | 0.0 | 0.32 -Comm | 0.11486 | 0.11638 | 0.11801 | 0.4 | 0.40 -Output | 0.00090452 | 0.001109 | 0.0017097 | 1.0 | 0.00 -Modify | 8.974 | 8.9761 | 8.978 | 0.1 | 31.13 -Other | | 0.01837 | | | 0.06 - -Nlocal: 944 ave 948 max 940 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 5920.5 ave 5941 max 5899 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 431397 ave 442329 max 421103 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 1725588 -Ave neighs/atom = 456.98835 -Ave special neighs/atom = 0.50847458 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:00:51 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 deleted file mode 100644 index 4465ed311d..0000000000 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 +++ /dev/null @@ -1,170 +0,0 @@ -LAMMPS (24 Mar 2022) -# electrodes with constrained total charges imposed from dynamically computed potentials -# for graphene-ionic liquid supercapacitor - -boundary p p f # slab calculation -include settings.mod # styles, groups, computes and fixes -# set boundary in main script because ffield is periodic -units real -# distribute electrode atoms among all processors: -if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" - -atom_style full -pair_style lj/cut/coul/long 16 -bond_style harmonic -angle_style harmonic -kspace_style pppm/electrode 1e-7 -# kspace_modify in main script because ffield is periodic - -read_data "data.graph-il" -Reading data file ... - orthogonal box = (0 0 -68) to (32.2 34.4 68) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3776 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 640 bonds - reading angles ... - 320 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.031 seconds - -group bot molecule 641 -416 atoms in group bot -group top molecule 642 -416 atoms in group top - -group bmi type 1 2 3 -960 atoms in group bmi -group electrolyte type 1 2 3 4 -1280 atoms in group electrolyte - -fix nvt electrolyte nvt temp 500.0 500.0 100 -fix shake bmi shake 1e-4 20 0 b 1 2 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 320 = # of frozen angles - find clusters CPU = 0.001 seconds - -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute ctemp electrolyte temp -kspace_modify slab 3.0 - -fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 -832 atoms in group conp_group - -# get the four entries of electrode elastance matrix -variable me00 internal 0.0 -variable me01 internal 0.0 -variable me10 internal 0.0 -variable me11 internal 0.0 -fix_modify conp set me bot bot me00 -fix_modify conp set me bot top me01 -fix_modify conp set me top bot me10 -fix_modify conp set me top top me11 - -# get the 0V charges (qsb), and excess charge required to reach preset total charges -variable qsb_bot internal 0.0 -variable qsb_top internal 0.0 -fix_modify conp set qsb bot qsb_bot -fix_modify conp set qsb top qsb_top -variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge -variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge - -# calculate imposed potential as elastance * excess charge -# note: fix will wait until the run setup to look for its potential variables -variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top -variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top - -thermo 50 -thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop -run 500 -PPPM/electrode initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 0.20904498 - grid = 32 32 200 - stencil order = 5 - estimated absolute RMS force accuracy = 3.7023506e-05 - estimated relative force accuracy = 1.1149519e-07 - using double precision MKL FFT - 3d grid and FFT values/proc = 307242 204800 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 4 4 16 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix electrode/conp, occasional, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) fix electrode/conp, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes - Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop - 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 - 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 - 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 - 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 - 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 - 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 - 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 - 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 - 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 - 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 - 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 -Loop time of 62.9692 on 1 procs for 500 steps with 3776 atoms - -Performance: 0.686 ns/day, 34.983 hours/ns, 7.940 timesteps/s -393.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 20.307 | 20.307 | 20.307 | 0.0 | 32.25 -Bond | 0.0020074 | 0.0020074 | 0.0020074 | 0.0 | 0.00 -Kspace | 23.562 | 23.562 | 23.562 | 0.0 | 37.42 -Neigh | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.42 -Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.09 -Output | 0.0023888 | 0.0023888 | 0.0023888 | 0.0 | 0.00 -Modify | 18.756 | 18.756 | 18.756 | 0.0 | 29.79 -Other | | 0.01897 | | | 0.03 - -Nlocal: 3776 ave 3776 max 3776 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12510 ave 12510 max 12510 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1725588 -Ave neighs/atom = 456.98835 -Ave special neighs/atom = 0.50847458 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:02:26 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 deleted file mode 100644 index cf8ddf60a3..0000000000 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (24 Mar 2022) -# electrodes with constrained total charges imposed from dynamically computed potentials -# for graphene-ionic liquid supercapacitor - -boundary p p f # slab calculation -include settings.mod # styles, groups, computes and fixes -# set boundary in main script because ffield is periodic -units real -# distribute electrode atoms among all processors: -if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" -processors * * 2 - -atom_style full -pair_style lj/cut/coul/long 16 -bond_style harmonic -angle_style harmonic -kspace_style pppm/electrode 1e-7 -# kspace_modify in main script because ffield is periodic - -read_data "data.graph-il" -Reading data file ... - orthogonal box = (0 0 -68) to (32.2 34.4 68) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3776 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 640 bonds - reading angles ... - 320 angles -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.019 seconds - -group bot molecule 641 -416 atoms in group bot -group top molecule 642 -416 atoms in group top - -group bmi type 1 2 3 -960 atoms in group bmi -group electrolyte type 1 2 3 4 -1280 atoms in group electrolyte - -fix nvt electrolyte nvt temp 500.0 500.0 100 -fix shake bmi shake 1e-4 20 0 b 1 2 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 320 = # of frozen angles - find clusters CPU = 0.001 seconds - -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute ctemp electrolyte temp -kspace_modify slab 3.0 - -fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 -832 atoms in group conp_group - -# get the four entries of electrode elastance matrix -variable me00 internal 0.0 -variable me01 internal 0.0 -variable me10 internal 0.0 -variable me11 internal 0.0 -fix_modify conp set me bot bot me00 -fix_modify conp set me bot top me01 -fix_modify conp set me top bot me10 -fix_modify conp set me top top me11 - -# get the 0V charges (qsb), and excess charge required to reach preset total charges -variable qsb_bot internal 0.0 -variable qsb_top internal 0.0 -fix_modify conp set qsb bot qsb_bot -fix_modify conp set qsb top qsb_top -variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge -variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge - -# calculate imposed potential as elastance * excess charge -# note: fix will wait until the run setup to look for its potential variables -variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top -variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top - -thermo 50 -thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop -run 500 -PPPM/electrode initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 0.20904498 - grid = 32 32 200 - stencil order = 5 - estimated absolute RMS force accuracy = 3.7023506e-05 - estimated relative force accuracy = 1.1149519e-07 - using double precision MKL FFT - 3d grid and FFT values/proc = 151593 85504 - generated 10 of 10 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 4 4 16 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard - (2) fix electrode/conp, occasional, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) fix electrode/conp, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes - Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop - 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 - 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 - 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 - 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 - 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 - 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 - 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 - 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 - 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 - 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 - 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 -Loop time of 33.4031 on 4 procs for 500 steps with 3776 atoms - -Performance: 1.293 ns/day, 18.557 hours/ns, 14.969 timesteps/s -94.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.1262 | 7.3913 | 7.611 | 6.8 | 22.13 -Bond | 0.0007191 | 0.00079089 | 0.00087005 | 0.0 | 0.00 -Kspace | 15.139 | 15.358 | 15.623 | 4.7 | 45.98 -Neigh | 0.10374 | 0.10377 | 0.10383 | 0.0 | 0.31 -Comm | 0.14245 | 0.14353 | 0.14563 | 0.3 | 0.43 -Output | 0.0012987 | 0.0015671 | 0.0022434 | 1.0 | 0.00 -Modify | 10.381 | 10.383 | 10.384 | 0.0 | 31.08 -Other | | 0.02134 | | | 0.06 - -Nlocal: 944 ave 948 max 940 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 5920.5 ave 5941 max 5899 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 431397 ave 442329 max 421103 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 1725588 -Ave neighs/atom = 456.98835 -Ave special neighs/atom = 0.50847458 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:01:01 diff --git a/examples/PACKAGES/electrode/graph-il/settings.mod b/examples/PACKAGES/electrode/graph-il/settings.mod index dcdaf7bfcd..ffbbfb1cc4 100644 --- a/examples/PACKAGES/electrode/graph-il/settings.mod +++ b/examples/PACKAGES/electrode/graph-il/settings.mod @@ -12,8 +12,13 @@ kspace_style pppm/electrode 1e-7 read_data "data.graph-il" -group bot molecule 641 -group top molecule 642 +# replicate 4 4 1 # test different sys sizes + +variable zpos atom "z > 0" +group zpos variable zpos +group ele type 5 +group top intersect ele zpos +group bot subtract ele top group bmi type 1 2 3 group electrolyte type 1 2 3 4 diff --git a/examples/PACKAGES/electrode/madelung/.gitignore b/examples/PACKAGES/electrode/madelung/.gitignore new file mode 100644 index 0000000000..89d8d1a065 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/.gitignore @@ -0,0 +1,2 @@ +*.csv +*.txt diff --git a/examples/PACKAGES/electrode/madelung/data.au-elyt b/examples/PACKAGES/electrode/madelung/data.au-elyt new file mode 100644 index 0000000000..366e317378 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/data.au-elyt @@ -0,0 +1,27 @@ +LAMMPS data file via write_data, version 24 Dec 2020, timestep = 0 + +4 atoms +3 atom types + +0 1 xlo xhi +0 1 ylo yhi +-10 10 zlo zhi + +Masses + +1 196.966553 +2 196.966553 +3 1.0 + +Pair Coeffs # lj/cut/coul/long + +1 0 0 +2 0 0 +3 0 0 + +Atoms # full + +1 1 1 0.00 0.00 0.00 -2.00 # bottom electrode +2 2 2 0.00 0.00 0.00 2.00 # top electrode +3 3 3 0.50 0.00 0.00 -1.00 # bottom electrolyte +4 3 3 -0.50 0.00 0.00 1.00 # top electrolyte diff --git a/examples/PACKAGES/electrode/madelung/eval.py b/examples/PACKAGES/electrode/madelung/eval.py new file mode 100644 index 0000000000..2f5a355d9b --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/eval.py @@ -0,0 +1,53 @@ +#!/usr/env/python3 + +import sys +import os.path as op + + +def rel_error(out, ref): + return 100 * abs((ref - out) / out) + + +assert len(sys.argv) == 5 + +with open(sys.argv[1]) as f: + ref_line = f.readlines()[-1].split(", ") +e_ref = float(ref_line[1]) +q_ref = float(ref_line[3]) +inv11_ref = float(ref_line[4]) +inv12_ref = float(ref_line[5]) +b1_ref = float(ref_line[6]) + +# out.csv +with open(sys.argv[2]) as f: + out_line = f.readlines()[-1].split(", ") +e_out = float(out_line[0]) +q_out = float(out_line[1]) + +out_lines = [("energy", e_ref, e_out), ("charge", q_ref, q_out)] + +# vec.csv +vec_file = "vec.csv" +if op.isfile(vec_file): + with open(sys.argv[4]) as f: + vec_line = f.readlines()[1:] + b1_out = float(vec_line[0]) + b2_out = float(vec_line[1]) + out_lines.append(("b1", b1_ref, b1_out)) + +# inv.csv +inv_file = "inv.csv" +if op.isfile(inv_file): + with open(inv_file) as f: + inv_line = f.readlines()[1].split() + inv11_out = float(inv_line[0]) + inv12_out = float(inv_line[1]) + out_lines.append(("inv11", inv11_ref, inv11_out)) + +lines = [] +for label, ref, out in out_lines: + error = rel_error(out, ref) + lines.append(f"{label}: {out:.5f}, {error:.5f}\n") + +with open("madelung.txt", 'a') as f: + f.writelines(lines) diff --git a/examples/PACKAGES/electrode/madelung/in.cg b/examples/PACKAGES/electrode/madelung/in.cg new file mode 100644 index 0000000000..39a90a1f29 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.cg @@ -0,0 +1,11 @@ +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on algo cg 1e-6 + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/in.ewald-ew2d b/examples/PACKAGES/electrode/madelung/in.ewald-ew2d new file mode 100644 index 0000000000..2f54e747d1 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.ewald-ew2d @@ -0,0 +1,11 @@ +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab ew2d + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/in.ewald-ew3dc b/examples/PACKAGES/electrode/madelung/in.ewald-ew3dc new file mode 100644 index 0000000000..c89804ef11 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.ewald-ew3dc @@ -0,0 +1,11 @@ +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/in.ewald-ffield b/examples/PACKAGES/electrode/madelung/in.ewald-ffield new file mode 100644 index 0000000000..c30f82159b --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.ewald-ffield @@ -0,0 +1,10 @@ +boundary p p p +kspace_style ewald/electrode 1.0e-8 + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on ffield yes write_inv inv.csv write_vec vec.csv + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/in.pppm-ew3dc b/examples/PACKAGES/electrode/madelung/in.pppm-ew3dc new file mode 100644 index 0000000000..c36587af08 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.pppm-ew3dc @@ -0,0 +1,11 @@ +boundary p p f +kspace_style pppm/electrode 1.0e-10 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/in.pppm-ffield b/examples/PACKAGES/electrode/madelung/in.pppm-ffield new file mode 100644 index 0000000000..e161485e6f --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/in.pppm-ffield @@ -0,0 +1,10 @@ +boundary p p p +kspace_style pppm/electrode 1.0e-10 + +include "settings.mod" # styles, computes, groups and fixes + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on ffield yes write_inv inv.csv write_vec vec.csv + +run 0 + diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-cg.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-cg.g++.1 new file mode 100644 index 0000000000..a0cd4d959c --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-cg.g++.1 @@ -0,0 +1,131 @@ +LAMMPS (3 Nov 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on algo cg 1e-6 +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.32261103 + estimated absolute RMS force accuracy = 3.8272011e-06 + estimated relative force accuracy = 1.1525502e-08 + KSpace vectors: actual max1d max3d = 52 50 515150 + kxmax kymax kzmax = 1 1 50 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +139.943964815502, 0.279214485147241 +Per MPI rank memory allocation (min/avg/max) = 144.1 | 144.1 | 144.1 Mbytes + Step PotEng c_qbot c_qtop + 0 139.94396 -0.27921449 0.27921449 +Loop time of 1.092e-06 on 1 procs for 0 steps with 4 atoms + +91.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.092e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3596 ave 3596 max 3596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Average conjugate gradient steps: 1 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew2d.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew2d.g++.1 new file mode 100644 index 0000000000..ff0a8550cd --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew2d.g++.1 @@ -0,0 +1,130 @@ +LAMMPS (3 Nov 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab ew2d + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.002 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.32261103 + estimated absolute RMS force accuracy = 9.9990544e-06 + estimated relative force accuracy = 3.0111855e-08 + KSpace vectors: actual max1d max3d = 2 8 2456 + kxmax kymax kzmax = 1 1 8 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +139.946125020193, 0.279214126709814 +Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes + Step PotEng c_qbot c_qtop + 0 139.94613 -0.27921413 0.27921413 +Loop time of 1.082e-06 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.082e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3596 ave 3596 max 3596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew3dc.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew3dc.g++.1 new file mode 100644 index 0000000000..5374b09ff1 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ew3dc.g++.1 @@ -0,0 +1,130 @@ +LAMMPS (3 Nov 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-8 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.32261103 + estimated absolute RMS force accuracy = 3.8272011e-06 + estimated relative force accuracy = 1.1525502e-08 + KSpace vectors: actual max1d max3d = 52 50 515150 + kxmax kymax kzmax = 1 1 50 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +139.943964815502, 0.279214485147238 +Per MPI rank memory allocation (min/avg/max) = 144.1 | 144.1 | 144.1 Mbytes + Step PotEng c_qbot c_qtop + 0 139.94396 -0.27921449 0.27921449 +Loop time of 7.31e-07 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 7.31e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3596 ave 3596 max 3596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ffield.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ffield.g++.1 new file mode 100644 index 0000000000..ea3799809d --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-ewald-ffield.g++.1 @@ -0,0 +1,129 @@ +LAMMPS (3 Nov 2022) +boundary p p p +kspace_style ewald/electrode 1.0e-8 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.002 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on ffield yes write_inv inv.csv write_vec vec.csv +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.32261103 + estimated absolute RMS force accuracy = 9.9990544e-06 + estimated relative force accuracy = 3.0111855e-08 + KSpace vectors: actual max1d max3d = 10 8 2456 + kxmax kymax kzmax = 1 1 8 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +138.299024320284, 0.287160231879378 +Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes + Step PotEng c_qbot c_qtop + 0 138.29902 -0.28716023 0.28716023 +Loop time of 1.804e-06 on 1 procs for 0 steps with 4 atoms + +55.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.804e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10796 ave 10796 max 10796 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ew3dc.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ew3dc.g++.1 new file mode 100644 index 0000000000..a3961bd3cb --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ew3dc.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) +boundary p p f +kspace_style pppm/electrode 1.0e-10 +kspace_modify slab 8.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on write_inv inv.csv write_vec vec.csv +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.37216302 + grid = 12 12 375 + stencil order = 5 + estimated absolute RMS force accuracy = 9.4312865e-06 + estimated relative force accuracy = 2.8402039e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 637099 54000 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +139.946107219358, 0.279214187928028 +Per MPI rank memory allocation (min/avg/max) = 40.22 | 40.22 | 40.22 Mbytes + Step PotEng c_qbot c_qtop + 0 139.94611 -0.27921419 0.27921419 +Loop time of 8.32e-07 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.32e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3596 ave 3596 max 3596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ffield.g++.1 b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ffield.g++.1 new file mode 100644 index 0000000000..64664e7443 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/log.1Dec2022.madelung-pppm-ffield.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (3 Nov 2022) +boundary p p p +kspace_style pppm/electrode 1.0e-10 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" +Reading data file ... + orthogonal box = (0 0 -10) to (1 1 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.002 seconds + +group bot type 1 +1 atoms in group bot +group top type 2 +1 atoms in group top + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" + +thermo_style custom step pe c_qbot c_qtop +fix conp bot electrode/conp 0 2 couple top 1 symm on ffield yes write_inv inv.csv write_vec vec.csv +2 atoms in group conp_group + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) +WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) + G vector (1/distance) = 0.37297537 + grid = 12 12 90 + stencil order = 5 + estimated absolute RMS force accuracy = 9.4312758e-06 + estimated relative force accuracy = 2.8402007e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 174824 12960 +Generated 3 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 1 1 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +138.298994634846, 0.287160247352281 +Per MPI rank memory allocation (min/avg/max) = 16.7 | 16.7 | 16.7 Mbytes + Step PotEng c_qbot c_qtop + 0 138.29899 -0.28716025 0.28716025 +Loop time of 1.022e-06 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.022e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10796 ave 10796 max 10796 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4790 ave 4790 max 4790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4790 +Ave neighs/atom = 1197.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/madelung/plate_cap.py b/examples/PACKAGES/electrode/madelung/plate_cap.py new file mode 100755 index 0000000000..62d52fe102 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/plate_cap.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python3 + +import numpy as np +from scipy.special import erf + +ETA = 2 +SQRT2 = np.sqrt(2) +COULOMB = 332.06371 # Coulomb constant in Lammps 'real' units +QE2F = 23.060549 +LENGTH = 10000 # convergence parameter + + +def lattice(length): + """indices combinations of images in one quadrant""" + x = np.arange(length) # range(length) + y = np.arange(1, length) + return np.array(np.meshgrid(x, y)).T.reshape(-1, 2) + + +def a_element(r): + """Coulomb contribution of two Gaussians""" + return erf(ETA / SQRT2 * r) / r + + +def b_element(r, q): + """Coulomb contribution of a Gaussian with a point charge""" + return q * erf(ETA * r) / r + + +a = 1 # nearest neighbor distance i.e. lattice constant / sqrt(2) +x_elec = [-2, 2] +x_elyt = [-1, 1] +q_elyt = [0.5, -0.5] +distance_plates = x_elec[1] - x_elec[0] # distance between plates +v = np.array([-0.5, 0.5]) * (QE2F / COULOMB) + +# distances to images within electrode and to opposite electrode +distances = a * np.linalg.norm(lattice(LENGTH), axis=1) +opposite_distances = np.sqrt(np.square(distances) + distance_plates ** 2) + +# self interaction and within original box +A_11 = np.sqrt(2 / np.pi) * ETA +A_12 = erf(ETA * distance_plates / SQRT2) / distance_plates + +# interaction with periodic images +A_11 += 4 * np.sum(a_element(distances)) +A_12 += 4 * np.sum(a_element(opposite_distances)) +A = np.array([[A_11, A_12], [A_12, A_11]]) +inv = np.linalg.inv(A) +e = np.array([1, 1]) +inv -= np.matmul(inv, np.matmul(np.outer(e, e), inv)) / np.dot(e, np.dot(inv, e)) + +# electrode-electrolyte interaction +b = [] +for x in x_elec: + bi = 0 + for y, q in zip(x_elyt, q_elyt): + d = abs(y - x) + bi += b_element(d, q) + image_distances = np.sqrt(np.square(distances) + d ** 2) + bi += 4 * np.sum(b_element(image_distances, q)) + b.append(bi) +b = np.array(b) + +# electrolyte-electrolyte energy +elyt_11 = 4 * np.sum(1 / distances) +distance_elyt = x_elyt[1] - x_elyt[0] +elyt_12 = 1 / distance_elyt + 4 * np.sum( + 1 / np.sqrt(np.square(distances) + distance_elyt ** 2) +) +elyt = np.array([[elyt_11, elyt_12], [elyt_12, elyt_11]]) +energy_elyt = 0.5 * np.dot(q_elyt, np.dot(elyt, q_elyt)) + +# electrode charges and energy +q = np.dot(inv, v - b) +energy = COULOMB * (0.5 * np.dot(q, np.dot(A, q)) + np.dot(b, q) + energy_elyt) + +print( + "length, energy / kcal/mol, q1 / e, q2 / e, inv11 / A, inv12 / A, b1 / e/A, b2 / e/A" +) +print( + ", ".join( + [ + str(LENGTH), + f"{energy:.8f}", + f"{q[0]:.10f}", + f"{q[1]:.10f}", + f"{inv[0, 0]:.10f}", + f"{inv[0, 1]:.10f}", + f"{b[0]:.8f}", + f"{b[1]:.8f}", + ] + ) +) diff --git a/examples/PACKAGES/electrode/madelung/settings.mod b/examples/PACKAGES/electrode/madelung/settings.mod new file mode 100644 index 0000000000..aa1096ea81 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/settings.mod @@ -0,0 +1,22 @@ +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 12 + +read_data "data.au-elyt" + +group bot type 1 +group top type 2 + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +compute compute_pe all pe +variable vpe equal c_compute_pe +variable charge equal c_qtop +fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv" diff --git a/examples/PACKAGES/electrode/madelung/test.sh b/examples/PACKAGES/electrode/madelung/test.sh new file mode 100644 index 0000000000..edac04f5b1 --- /dev/null +++ b/examples/PACKAGES/electrode/madelung/test.sh @@ -0,0 +1,23 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + +ref_out="plate_cap.csv" +if [ ! -f $ref_out ]; then + echo "Generating reference data" + python3 plate_cap.py > $ref_out +fi + +echo "Running Lammps inputs" +rm -rf madelung.txt && touch madelung.txt +for file in in.*; do + printf "\n$file\n" >> madelung.txt + rm -f out.csv inv.csv vec.csv + $lmpbin -i $file &> /dev/null + python3 eval.py $ref_out out.csv inv.csv vec.csv +done +cat madelung.txt diff --git a/examples/PACKAGES/electrode/piston/.gitignore b/examples/PACKAGES/electrode/piston/.gitignore new file mode 100644 index 0000000000..9336c29266 --- /dev/null +++ b/examples/PACKAGES/electrode/piston/.gitignore @@ -0,0 +1,2 @@ +top_wall.csv +data.pistoned diff --git a/examples/PACKAGES/electrode/piston/data.piston b/examples/PACKAGES/electrode/piston/data.piston new file mode 100644 index 0000000000..815edff7ba --- /dev/null +++ b/examples/PACKAGES/electrode/piston/data.piston @@ -0,0 +1,2128 @@ +LAMMPS data file via write_data, version 23 Jun 2022, timestep = 5000 + +726 atoms +4 atom types +420 bonds +1 bond types +210 angles +1 angle types + +0 17.6494 xlo xhi +0 20.3798 ylo yhi +0 26.0000 zlo zhi + +Masses + +1 500 +2 196.97 +3 15.9994 +4 1.008 + +Pair Coeffs # lj/cut/coul/long + +1 0.069 2.78 +2 5.29 2.951 +3 0.1553 3.166 +4 0 0 + +Bond Coeffs # harmonic + +1 600 1 + +Angle Coeffs # harmonic + +1 75 109.47 + +Atoms # full + +49 25 2 0 0 0 2.4018 0 0 0 +50 25 2 0 1.4708 2.5475 2.4018 0 0 0 +51 26 2 0 0 5.0949 2.4018 0 0 0 +57 29 2 0 2.9416 0 2.4018 0 0 0 +58 29 2 0 4.4124 2.5475 2.4018 0 0 0 +59 30 2 0 2.9416 5.0949 2.4018 0 0 0 +65 33 2 0 5.8832 0 2.4018 0 0 0 +66 33 2 0 7.354000000000001 2.5475 2.4018 0 0 0 +67 34 2 0 5.8832 5.0949 2.4018 0 0 0 +243 97 4 0.4238 4.215372213007002 2.2225202484567896 5.2803935587652235 0 0 0 +52 26 2 0 1.4708 7.6424 2.4018 0 0 0 +53 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position of one wall at atmospheric +# pressure. The output is the wall position over time which can be used to +# find the average position for a run with fixed wall position. +# +# ----------------- Init Section ----------------- + +atom_style full +units real +boundary p p f +kspace_style pppm/electrode 1e-4 +kspace_modify slab 3.0 +pair_style lj/cut/coul/long 8 8 +bond_style harmonic +angle_style harmonic +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +# ----------------- Atom Definition Section ----------------- + +read_data "data.piston" + +# ----------------- Settings Section ----------------- + +pair_coeff 1 1 0.069 2.78 +pair_coeff 2 2 5.29 2.951 +pair_coeff 3 3 0.1553 3.166 +pair_coeff 4 4 0.0 0.0 +bond_coeff 1 600.0 1.0 +angle_coeff 1 75.0 109.47 +group wall type 1 +group gold type 2 +group spce type 3:4 +group ele union wall gold +fix fRattleSPCE spce shake 0.0001 10 0 b 1 a 1 +pair_modify mix arithmetic + +# ----------------- Run Section ----------------- + +neigh_modify every 1 delay 0 +timestep 2 +fix fxnvt spce nvt temp 300 300 500 +fix fxforce_au gold setforce 0.0 0.0 0.0 + +# equilibrate z-coordinate of upper electrode while keeping the electrode rigid +fix fxforce_wa wall setforce 0.0 0.0 NULL +fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +fix fxdrag wall viscous 100 +fix fxrigid wall rigid/nve single + +# maintain constant potential during equilibration +# 'algo cg' allows for moving electrodes +fix fxele ele electrode/conp 0.0 1.805 symm on algo cg 1e-4 + +# setup output and run +variable q atom q +compute qwa wall reduce sum v_q +compute qau gold reduce sum v_q +variable top_wall equal (bound(wall,zmin)) +compute temp_mobile spce temp +variable s equal step +fix fxprint all print 1000 "${s} ${top_wall}" file top_wall.csv screen no +thermo_style custom step c_temp_mobile c_qwa c_qau v_top_wall +thermo 5000 +run 100000 +write_data "data.piston.final" + diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 b/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 new file mode 100644 index 0000000000..a5b6d4cd4f --- /dev/null +++ b/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.1 @@ -0,0 +1,223 @@ +LAMMPS (3 Nov 2022) +# The intention is to find the average position of one wall at atmospheric +# pressure. The output is the wall position over time which can be used to +# find the average position for a run with fixed wall position. +# +# ----------------- Init Section ----------------- + +atom_style full +units real +boundary p p f +kspace_style pppm/electrode 1e-4 +kspace_modify slab 3.0 +pair_style lj/cut/coul/long 8 8 +bond_style harmonic +angle_style harmonic +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +# ----------------- Atom Definition Section ----------------- + +read_data "data.piston" +Reading data file ... + orthogonal box = (0 0 0) to (17.6494 20.3798 26) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 726 atoms + reading velocities ... + 726 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 420 bonds + reading angles ... + 210 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.011 seconds + +# ----------------- Settings Section ----------------- + +pair_coeff 1 1 0.069 2.78 +pair_coeff 2 2 5.29 2.951 +pair_coeff 3 3 0.1553 3.166 +pair_coeff 4 4 0.0 0.0 +bond_coeff 1 600.0 1.0 +angle_coeff 1 75.0 109.47 +group wall type 1 +48 atoms in group wall +group gold type 2 +48 atoms in group gold +group spce type 3:4 +630 atoms in group spce +group ele union wall gold +96 atoms in group ele +fix fRattleSPCE spce shake 0.0001 10 0 b 1 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 210 = # of frozen angles + find clusters CPU = 0.000 seconds +pair_modify mix arithmetic + +# ----------------- Run Section ----------------- + +neigh_modify every 1 delay 0 +timestep 2 +fix fxnvt spce nvt temp 300 300 500 +fix fxforce_au gold setforce 0.0 0.0 0.0 + +# equilibrate z-coordinate of upper electrode while keeping the electrode rigid +fix fxforce_wa wall setforce 0.0 0.0 NULL +fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +fix fxdrag wall viscous 100 +fix fxrigid wall rigid/nve single + 1 rigid bodies with 48 atoms + +# maintain constant potential during equilibration +# 'algo cg' allows for moving electrodes +fix fxele ele electrode/conp 0.0 1.805 symm on algo cg 1e-4 +96 atoms in group conp_group + +# setup output and run +variable q atom q +compute qwa wall reduce sum v_q +compute qau gold reduce sum v_q +variable top_wall equal (bound(wall,zmin)) +compute temp_mobile spce temp +variable s equal step +fix fxprint all print 1000 "${s} ${top_wall}" file top_wall.csv screen no +thermo_style custom step c_temp_mobile c_qwa c_qau v_top_wall +thermo 5000 +run 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.32814871 + grid = 12 15 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.02930901 + estimated relative force accuracy = 8.8263214e-05 + using double precision MKL FFT + 3d grid and FFT values/proc = 15884 6480 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes + Step c_temp_mobile c_qwa c_qau v_top_wall + 0 303.38967 -0.042963484 0.042963484 21.4018 + 5000 285.08828 -0.26105255 0.26105255 25.155629 + 10000 323.19176 -0.26264003 0.26264003 24.541676 + 15000 310.479 -0.27318148 0.27318148 23.141522 + 20000 295.18544 -0.11313444 0.11313444 23.828735 + 25000 295.38607 -0.25433086 0.25433086 23.673314 + 30000 288.0613 -0.30099901 0.30099901 23.438086 + 35000 278.5591 -0.15823576 0.15823576 24.311915 + 40000 303.95751 -0.19941381 0.19941381 23.69594 + 45000 279.026 -0.1659962 0.1659962 23.588604 + 50000 298.79278 -0.28866703 0.28866703 23.372508 + 55000 301.03353 -0.078370381 0.078370381 23.192985 + 60000 306.77965 -0.12807205 0.12807205 23.968574 + 65000 309.86008 -0.27162663 0.27162663 23.616704 + 70000 287.31116 -0.029751882 0.029751882 23.667495 + 75000 312.48654 -0.10759866 0.10759866 23.504105 + 80000 309.94267 -0.2558548 0.2558548 23.810576 + 85000 328.04389 -0.1575471 0.1575471 24.013437 + 90000 302.9806 -0.032002164 0.032002164 24.264432 + 95000 294.20804 -0.27797238 0.27797238 23.291758 + 100000 307.63019 -0.19047448 0.19047448 23.632147 +Loop time of 530.844 on 1 procs for 100000 steps with 726 atoms + +Performance: 32.552 ns/day, 0.737 hours/ns, 188.379 timesteps/s, 136.763 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 190.47 | 190.47 | 190.47 | 0.0 | 35.88 +Bond | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.02 +Kspace | 73.179 | 73.179 | 73.179 | 0.0 | 13.79 +Neigh | 24.209 | 24.209 | 24.209 | 0.0 | 4.56 +Comm | 1.6857 | 1.6857 | 1.6857 | 0.0 | 0.32 +Output | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.00 +Modify | 240.23 | 240.23 | 240.23 | 0.0 | 45.26 +Other | | 0.9595 | | | 0.18 + +Nlocal: 726 ave 726 max 726 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2335 ave 2335 max 2335 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 120271 ave 120271 max 120271 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 120271 +Ave neighs/atom = 165.66253 +Ave special neighs/atom = 1.7355372 +Neighbor list builds = 7722 +Dangerous builds = 0 +write_data "data.piston.final" +System init for write_data ... +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.32814871 + grid = 12 15 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.029311365 + estimated relative force accuracy = 8.8270304e-05 + using double precision MKL FFT + 3d grid and FFT values/proc = 15884 6480 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule + +Average conjugate gradient steps: 1.981 +Total wall time: 0:08:50 diff --git a/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 b/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 new file mode 100644 index 0000000000..ffb6bcc61c --- /dev/null +++ b/examples/PACKAGES/electrode/piston/log.1Dec2022.piston.g++.4 @@ -0,0 +1,224 @@ +LAMMPS (3 Nov 2022) +# The intention is to find the average position of one wall at atmospheric +# pressure. The output is the wall position over time which can be used to +# find the average position for a run with fixed wall position. +# +# ----------------- Init Section ----------------- + +atom_style full +units real +boundary p p f +kspace_style pppm/electrode 1e-4 +kspace_modify slab 3.0 +pair_style lj/cut/coul/long 8 8 +bond_style harmonic +angle_style harmonic +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +# ----------------- Atom Definition Section ----------------- + +read_data "data.piston" +Reading data file ... + orthogonal box = (0 0 0) to (17.6494 20.3798 26) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 726 atoms + reading velocities ... + 726 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 420 bonds + reading angles ... + 210 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.017 seconds + +# ----------------- Settings Section ----------------- + +pair_coeff 1 1 0.069 2.78 +pair_coeff 2 2 5.29 2.951 +pair_coeff 3 3 0.1553 3.166 +pair_coeff 4 4 0.0 0.0 +bond_coeff 1 600.0 1.0 +angle_coeff 1 75.0 109.47 +group wall type 1 +48 atoms in group wall +group gold type 2 +48 atoms in group gold +group spce type 3:4 +630 atoms in group spce +group ele union wall gold +96 atoms in group ele +fix fRattleSPCE spce shake 0.0001 10 0 b 1 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 210 = # of frozen angles + find clusters CPU = 0.002 seconds +pair_modify mix arithmetic + +# ----------------- Run Section ----------------- + +neigh_modify every 1 delay 0 +timestep 2 +fix fxnvt spce nvt temp 300 300 500 +fix fxforce_au gold setforce 0.0 0.0 0.0 + +# equilibrate z-coordinate of upper electrode while keeping the electrode rigid +fix fxforce_wa wall setforce 0.0 0.0 NULL +fix fxpressure wall aveforce 0 0 -0.005246 # atomspheric pressure: area/force->nktv2p +fix fxdrag wall viscous 100 +fix fxrigid wall rigid/nve single + 1 rigid bodies with 48 atoms + +# maintain constant potential during equilibration +# 'algo cg' allows for moving electrodes +fix fxele ele electrode/conp 0.0 1.805 symm on algo cg 1e-4 +96 atoms in group conp_group + +# setup output and run +variable q atom q +compute qwa wall reduce sum v_q +compute qau gold reduce sum v_q +variable top_wall equal (bound(wall,zmin)) +compute temp_mobile spce temp +variable s equal step +fix fxprint all print 1000 "${s} ${top_wall}" file top_wall.csv screen no +thermo_style custom step c_temp_mobile c_qwa c_qau v_top_wall +thermo 5000 +run 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.32814871 + grid = 12 15 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.02930901 + estimated relative force accuracy = 8.8263214e-05 + using double precision MKL FFT + 3d grid and FFT values/proc = 8512 2880 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 5 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.22 | 10.41 Mbytes + Step c_temp_mobile c_qwa c_qau v_top_wall + 0 303.38967 -0.042963484 0.042963484 21.4018 + 5000 292.03027 -0.19040435 0.19040435 24.581338 + 10000 309.52764 -0.48308301 0.48308301 23.776985 + 15000 295.00243 -0.16591109 0.16591109 23.672038 + 20000 293.5536 -0.086669084 0.086669084 23.426455 + 25000 303.0079 -0.16488112 0.16488112 23.862966 + 30000 306.31463 -0.23192653 0.23192653 23.819882 + 35000 303.66268 -0.2317907 0.2317907 23.495344 + 40000 301.39435 -0.34661329 0.34661329 23.657835 + 45000 291.61205 -0.30539427 0.30539427 23.437303 + 50000 298.65319 -0.096107034 0.096107034 23.57809 + 55000 282.65069 -0.14943539 0.14943539 23.823728 + 60000 310.64182 -0.17418813 0.17418813 23.286959 + 65000 308.47141 -0.02075662 0.02075662 23.91313 + 70000 292.5186 -0.080163162 0.080163162 23.96283 + 75000 270.13928 -0.029528648 0.029528648 23.488972 + 80000 322.10914 0.030761045 -0.030761045 23.47592 + 85000 310.60347 -0.24069996 0.24069996 23.987091 + 90000 294.35695 -0.070458235 0.070458235 23.397929 + 95000 308.69043 -0.2652581 0.2652581 23.473813 + 100000 318.71883 0.024035956 -0.024035956 23.449863 +Loop time of 590.232 on 4 procs for 100000 steps with 726 atoms + +Performance: 29.277 ns/day, 0.820 hours/ns, 169.425 timesteps/s, 123.003 katom-step/s +72.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 57.391 | 75.867 | 96.292 | 212.1 | 12.85 +Bond | 0.10177 | 0.11042 | 0.12415 | 2.7 | 0.02 +Kspace | 102.79 | 123.16 | 141.5 | 165.7 | 20.87 +Neigh | 12.808 | 12.895 | 12.982 | 2.3 | 2.18 +Comm | 18.885 | 19.973 | 21.064 | 24.0 | 3.38 +Output | 0.0022573 | 0.0022749 | 0.0023225 | 0.1 | 0.00 +Modify | 355.89 | 356.74 | 357.61 | 4.2 | 60.44 +Other | | 1.478 | | | 0.25 + +Nlocal: 181.5 ave 207 max 169 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 1961.5 ave 1984 max 1926 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 30051 ave 41646 max 20775 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 120204 +Ave neighs/atom = 165.57025 +Ave special neighs/atom = 1.7355372 +Neighbor list builds = 7663 +Dangerous builds = 0 +write_data "data.piston.final" +System init for write_data ... +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.32814871 + grid = 12 15 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.029311028 + estimated relative force accuracy = 8.8269289e-05 + using double precision MKL FFT + 3d grid and FFT values/proc = 8512 2880 +Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule + +Average conjugate gradient steps: 1.982 +Total wall time: 0:09:50 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.1 similarity index 76% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.1 index b01114e64c..bc2cf5b1e3 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style ewald/electrode 1.0e-7 kspace_modify slab ew2d @@ -28,8 +28,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.006 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.005 seconds group bot molecule 1 144 atoms in group bot @@ -67,6 +67,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -76,9 +94,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 1.2145309e-07 KSpace vectors: actual max1d max3d = 90 5 665 kxmax kymax kzmax = 3 3 5 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -94,7 +112,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 15.93 | 15.93 | 15.93 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030920491 0.030920491 0.031376826 -1.4543703 @@ -107,22 +125,22 @@ Per MPI rank memory allocation (min/avg/max) = 15.93 | 15.93 | 15.93 Mbytes 8 1.6 -0.24736393 0.24736393 0.25101461 -1.4543704 9 1.8 -0.27828442 0.27828442 0.28239144 -1.4543704 10 2 -0.30920491 0.30920491 0.31376826 -1.4543704 -Loop time of 0.0912872 on 1 procs for 10 steps with 288 atoms +Loop time of 0.0451804 on 1 procs for 10 steps with 288 atoms -Performance: 9.465 ns/day, 2.536 hours/ns, 109.544 timesteps/s -400.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 19.123 ns/day, 1.255 hours/ns, 221.335 timesteps/s, 63.744 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 9.50 -Bond | 3.759e-06 | 3.759e-06 | 3.759e-06 | 0.0 | 0.00 -Kspace | 0.04575 | 0.04575 | 0.04575 | 0.0 | 50.12 +Pair | 0.0046814 | 0.0046814 | 0.0046814 | 0.0 | 10.36 +Bond | 1.293e-06 | 1.293e-06 | 1.293e-06 | 0.0 | 0.00 +Kspace | 0.028302 | 0.028302 | 0.028302 | 0.0 | 62.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00018224 | 0.00018224 | 0.00018224 | 0.0 | 0.20 -Output | 0.0027569 | 0.0027569 | 0.0027569 | 0.0 | 3.02 -Modify | 0.03386 | 0.03386 | 0.03386 | 0.0 | 37.09 -Other | | 6.314e-05 | | | 0.07 +Comm | 7.3611e-05 | 7.3611e-05 | 7.3611e-05 | 0.0 | 0.16 +Output | 0.001128 | 0.001128 | 0.001128 | 0.0 | 2.50 +Modify | 0.010919 | 0.010919 | 0.010919 | 0.0 | 24.17 +Other | | 7.567e-05 | | | 0.17 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.4 similarity index 76% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.4 index 29a0d660a1..b5243e747c 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew2d.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style ewald/electrode 1.0e-7 kspace_modify slab ew2d @@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.009 seconds group bot molecule 1 144 atoms in group bot @@ -68,6 +68,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -77,9 +95,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 1.2145309e-07 KSpace vectors: actual max1d max3d = 90 5 665 kxmax kymax kzmax = 3 3 5 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -95,7 +113,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 15.96 | 15.96 | 15.96 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030920491 0.030920491 0.031376826 -1.4543703 @@ -108,22 +126,22 @@ Per MPI rank memory allocation (min/avg/max) = 15.96 | 15.96 | 15.96 Mbytes 8 1.6 -0.24736393 0.24736393 0.25101461 -1.4543704 9 1.8 -0.27828442 0.27828442 0.28239144 -1.4543704 10 2 -0.30920491 0.30920491 0.31376826 -1.4543704 -Loop time of 0.0456609 on 4 procs for 10 steps with 288 atoms +Loop time of 0.022489 on 4 procs for 10 steps with 288 atoms -Performance: 18.922 ns/day, 1.268 hours/ns, 219.006 timesteps/s -86.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 38.419 ns/day, 0.625 hours/ns, 444.661 timesteps/s, 128.062 katom-step/s +91.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0019389 | 0.0024013 | 0.0030807 | 0.9 | 5.26 -Bond | 1.493e-06 | 1.7132e-06 | 1.935e-06 | 0.0 | 0.00 -Kspace | 0.016165 | 0.016695 | 0.017072 | 0.3 | 36.56 +Pair | 0.0011688 | 0.0013694 | 0.0016077 | 0.4 | 6.09 +Bond | 6.72e-07 | 7.59e-07 | 9.02e-07 | 0.0 | 0.00 +Kspace | 0.0077542 | 0.0093901 | 0.010384 | 1.0 | 41.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0030891 | 0.0037595 | 0.0040145 | 0.6 | 8.23 -Output | 0.0024177 | 0.0027885 | 0.0037099 | 1.0 | 6.11 -Modify | 0.01944 | 0.019746 | 0.020327 | 0.2 | 43.24 -Other | | 0.0002691 | | | 0.59 +Comm | 0.0015392 | 0.0016945 | 0.00183 | 0.3 | 7.53 +Output | 0.00084374 | 0.0010929 | 0.0015437 | 0.8 | 4.86 +Modify | 0.007495 | 0.0084669 | 0.010081 | 1.1 | 37.65 +Other | | 0.0004745 | | | 2.11 Nlocal: 72 ave 72 max 72 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.1 similarity index 76% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.1 index d5292ad6ef..bebd5aed4a 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style ewald/electrode 1.0e-7 kspace_modify slab 3.0 # ew3dc @@ -28,8 +28,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds group bot molecule 1 144 atoms in group bot @@ -67,6 +67,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -76,9 +94,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 9.3919471e-08 KSpace vectors: actual max1d max3d = 266 12 7812 kxmax kymax kzmax = 3 3 12 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -94,7 +112,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 27.27 | 27.27 | 27.27 Mbytes +Per MPI rank memory allocation (min/avg/max) = 27.29 | 27.29 | 27.29 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030925182 0.030925182 0.031376826 -1.4394194 @@ -107,22 +125,22 @@ Per MPI rank memory allocation (min/avg/max) = 27.27 | 27.27 | 27.27 Mbytes 8 1.6 -0.24740146 0.24740146 0.25101461 -1.4394195 9 1.8 -0.27832664 0.27832664 0.28239144 -1.4394195 10 2 -0.30925182 0.30925182 0.31376826 -1.4394195 -Loop time of 0.0672288 on 1 procs for 10 steps with 288 atoms +Loop time of 0.0243868 on 1 procs for 10 steps with 288 atoms -Performance: 12.852 ns/day, 1.867 hours/ns, 148.746 timesteps/s -400.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 35.429 ns/day, 0.677 hours/ns, 410.058 timesteps/s, 118.097 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 10.63 -Bond | 2.976e-06 | 2.976e-06 | 2.976e-06 | 0.0 | 0.00 -Kspace | 0.0097903 | 0.0097903 | 0.0097903 | 0.0 | 14.56 +Pair | 0.0041504 | 0.0041504 | 0.0041504 | 0.0 | 17.02 +Bond | 8.92e-07 | 8.92e-07 | 8.92e-07 | 0.0 | 0.00 +Kspace | 0.0046942 | 0.0046942 | 0.0046942 | 0.0 | 19.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023514 | 0.00023514 | 0.00023514 | 0.0 | 0.35 -Output | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 4.43 -Modify | 0.047009 | 0.047009 | 0.047009 | 0.0 | 69.92 -Other | | 6.809e-05 | | | 0.10 +Comm | 6.7942e-05 | 6.7942e-05 | 6.7942e-05 | 0.0 | 0.28 +Output | 0.0010799 | 0.0010799 | 0.0010799 | 0.0 | 4.43 +Modify | 0.014311 | 0.014311 | 0.014311 | 0.0 | 58.69 +Other | | 8.199e-05 | | | 0.34 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.4 similarity index 76% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.4 index 92c5bf3cea..9899edc256 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ew3dc.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style ewald/electrode 1.0e-7 kspace_modify slab 3.0 # ew3dc @@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.008 seconds - read_data CPU = 0.123 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.007 seconds group bot molecule 1 144 atoms in group bot @@ -68,6 +68,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -77,9 +95,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 9.3919471e-08 KSpace vectors: actual max1d max3d = 266 12 7812 kxmax kymax kzmax = 3 3 12 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -95,7 +113,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 27.31 | 27.31 | 27.31 Mbytes +Per MPI rank memory allocation (min/avg/max) = 27.32 | 27.32 | 27.32 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030925182 0.030925182 0.031376826 -1.4394194 @@ -108,22 +126,22 @@ Per MPI rank memory allocation (min/avg/max) = 27.31 | 27.31 | 27.31 Mbytes 8 1.6 -0.24740146 0.24740146 0.25101461 -1.4394195 9 1.8 -0.27832664 0.27832664 0.28239144 -1.4394195 10 2 -0.30925182 0.30925182 0.31376826 -1.4394195 -Loop time of 0.0459561 on 4 procs for 10 steps with 288 atoms +Loop time of 0.0200123 on 4 procs for 10 steps with 288 atoms -Performance: 18.801 ns/day, 1.277 hours/ns, 217.599 timesteps/s -95.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 43.173 ns/day, 0.556 hours/ns, 499.692 timesteps/s, 143.911 katom-step/s +90.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0021527 | 0.0026891 | 0.0037845 | 1.3 | 5.85 -Bond | 1.303e-06 | 1.9462e-06 | 3.206e-06 | 0.0 | 0.00 -Kspace | 0.0066254 | 0.0077509 | 0.0083577 | 0.8 | 16.87 +Pair | 0.0014059 | 0.0015013 | 0.0015856 | 0.2 | 7.50 +Bond | 7.12e-07 | 8.9675e-07 | 1.19e-06 | 0.0 | 0.00 +Kspace | 0.0036091 | 0.0037586 | 0.0039024 | 0.2 | 18.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00285 | 0.0057275 | 0.0067088 | 2.2 | 12.46 -Output | 0.0024325 | 0.0034682 | 0.0065316 | 3.0 | 7.55 -Modify | 0.025911 | 0.025969 | 0.026007 | 0.0 | 56.51 -Other | | 0.0003494 | | | 0.76 +Comm | 0.0017095 | 0.0017404 | 0.001775 | 0.1 | 8.70 +Output | 0.00092975 | 0.0010846 | 0.0015398 | 0.8 | 5.42 +Modify | 0.011292 | 0.011375 | 0.011438 | 0.1 | 56.84 +Other | | 0.0005509 | | | 2.75 Nlocal: 72 ave 72 max 72 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.1 similarity index 77% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.1 index b0172323a3..3ea9920c7c 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p p # finite field, fully periodic kspace_style ewald/electrode 1.0e-7 @@ -28,7 +28,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.010 seconds + read_data CPU = 0.004 seconds group bot molecule 1 144 atoms in group bot @@ -66,6 +66,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -75,9 +93,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 1.2145309e-07 KSpace vectors: actual max1d max3d = 95 5 665 kxmax kymax kzmax = 3 3 5 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -93,7 +111,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.01 | 16.01 Mbytes +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.02 | 16.02 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030908718 0.030908718 0.031376826 -1.491893 @@ -106,22 +124,22 @@ Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.01 | 16.01 Mbytes 8 1.6 -0.24726974 0.24726974 0.25101461 -1.491893 9 1.8 -0.27817846 0.27817846 0.28239144 -1.491893 10 2 -0.30908718 0.30908718 0.31376826 -1.491893 -Loop time of 0.0481838 on 1 procs for 10 steps with 288 atoms +Loop time of 0.0147727 on 1 procs for 10 steps with 288 atoms -Performance: 17.931 ns/day, 1.338 hours/ns, 207.539 timesteps/s -390.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 58.486 ns/day, 0.410 hours/ns, 676.926 timesteps/s, 194.955 katom-step/s +75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0071719 | 0.0071719 | 0.0071719 | 0.0 | 14.88 -Bond | 2.946e-06 | 2.946e-06 | 2.946e-06 | 0.0 | 0.01 -Kspace | 0.0038758 | 0.0038758 | 0.0038758 | 0.0 | 8.04 +Pair | 0.0035163 | 0.0035163 | 0.0035163 | 0.0 | 23.80 +Bond | 9.61e-07 | 9.61e-07 | 9.61e-07 | 0.0 | 0.01 +Kspace | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 12.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00053561 | 0.00053561 | 0.00053561 | 0.0 | 1.11 -Output | 0.0025385 | 0.0025385 | 0.0025385 | 0.0 | 5.27 -Modify | 0.033951 | 0.033951 | 0.033951 | 0.0 | 70.46 -Other | | 0.0001075 | | | 0.22 +Comm | 0.00012717 | 0.00012717 | 0.00012717 | 0.0 | 0.86 +Output | 0.00083495 | 0.00083495 | 0.00083495 | 0.0 | 5.65 +Modify | 0.0083949 | 0.0083949 | 0.0083949 | 0.0 | 56.83 +Other | | 8.273e-05 | | | 0.56 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.4 similarity index 76% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.4 index b1ee1bec45..ef9c212755 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-ewald-ffield.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p p # finite field, fully periodic kspace_style ewald/electrode 1.0e-7 @@ -28,8 +28,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.026 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.006 seconds group bot molecule 1 144 atoms in group bot @@ -67,6 +67,24 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -76,9 +94,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 1.2145309e-07 KSpace vectors: actual max1d max3d = 95 5 665 kxmax kymax kzmax = 3 3 5 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -94,7 +112,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.98 | 15.98 | 15.98 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030908718 0.030908718 0.031376826 -1.491893 @@ -107,22 +125,22 @@ Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes 8 1.6 -0.24726974 0.24726974 0.25101461 -1.491893 9 1.8 -0.27817846 0.27817846 0.28239144 -1.491893 10 2 -0.30908718 0.30908718 0.31376826 -1.491893 -Loop time of 0.0294825 on 4 procs for 10 steps with 288 atoms +Loop time of 0.0151333 on 4 procs for 10 steps with 288 atoms -Performance: 29.306 ns/day, 0.819 hours/ns, 339.184 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 57.093 ns/day, 0.420 hours/ns, 660.794 timesteps/s, 190.309 katom-step/s +41.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0020718 | 0.0025674 | 0.0029431 | 0.7 | 8.71 -Bond | 1.423e-06 | 2.0293e-06 | 2.615e-06 | 0.0 | 0.01 -Kspace | 0.0028016 | 0.0031772 | 0.0035529 | 0.5 | 10.78 +Pair | 0.0014606 | 0.0015586 | 0.0016093 | 0.1 | 10.30 +Bond | 9.31e-07 | 1.0197e-06 | 1.084e-06 | 0.0 | 0.01 +Kspace | 0.0014157 | 0.0015231 | 0.0016295 | 0.2 | 10.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0023552 | 0.0032209 | 0.0035502 | 0.9 | 10.92 -Output | 0.0011969 | 0.0016057 | 0.002676 | 1.5 | 5.45 -Modify | 0.018358 | 0.018553 | 0.018654 | 0.1 | 62.93 -Other | | 0.0003563 | | | 1.21 +Comm | 0.0019994 | 0.0020111 | 0.0020282 | 0.0 | 13.29 +Output | 0.00072893 | 0.00095378 | 0.0015177 | 0.0 | 6.30 +Modify | 0.0081934 | 0.0082729 | 0.0083794 | 0.1 | 54.67 +Other | | 0.0008128 | | | 5.37 Nlocal: 72 ave 72 max 72 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.1 similarity index 73% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.1 index ff0ae7698a..2e5d18d09c 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style pppm/electrode 1.0e-7 kspace_modify slab 3.0 @@ -28,8 +28,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds group bot molecule 1 144 atoms in group bot @@ -67,6 +67,35 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -78,9 +107,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 8.4221827e-08 using double precision MKL FFT 3d grid and FFT values/proc = 4563 1600 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -97,7 +126,7 @@ Neighbor list info ... stencil: none bin: none WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) -Per MPI rank memory allocation (min/avg/max) = 7.93 | 7.93 | 7.93 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.942 | 7.942 | 7.942 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030912769 0.030912769 0.031376826 -1.4789807 @@ -110,22 +139,22 @@ Per MPI rank memory allocation (min/avg/max) = 7.93 | 7.93 | 7.93 Mbytes 8 1.6 -0.24730215 0.24730215 0.25101461 -1.4789807 9 1.8 -0.27821492 0.27821492 0.28239144 -1.4789807 10 2 -0.30912769 0.30912769 0.31376826 -1.4789807 -Loop time of 0.0784857 on 1 procs for 10 steps with 288 atoms +Loop time of 0.0176221 on 1 procs for 10 steps with 288 atoms -Performance: 11.008 ns/day, 2.180 hours/ns, 127.412 timesteps/s -400.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 49.029 ns/day, 0.490 hours/ns, 567.471 timesteps/s, 163.432 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0075859 | 0.0075859 | 0.0075859 | 0.0 | 9.67 -Bond | 2.817e-06 | 2.817e-06 | 2.817e-06 | 0.0 | 0.00 -Kspace | 0.020841 | 0.020841 | 0.020841 | 0.0 | 26.55 +Pair | 0.0051407 | 0.0051407 | 0.0051407 | 0.0 | 29.17 +Bond | 9.92e-07 | 9.92e-07 | 9.92e-07 | 0.0 | 0.01 +Kspace | 0.0029456 | 0.0029456 | 0.0029456 | 0.0 | 16.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.25 -Output | 0.0032534 | 0.0032534 | 0.0032534 | 0.0 | 4.15 -Modify | 0.046545 | 0.046545 | 0.046545 | 0.0 | 59.30 -Other | | 6.246e-05 | | | 0.08 +Comm | 8.3497e-05 | 8.3497e-05 | 8.3497e-05 | 0.0 | 0.47 +Output | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 7.28 +Modify | 0.0080737 | 0.0080737 | 0.0080737 | 0.0 | 45.82 +Other | | 9.442e-05 | | | 0.54 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -140,4 +169,4 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:10 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.4 similarity index 73% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.4 index 4fcb219a89..69950a5859 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ew3dc.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p f kspace_style pppm/electrode 1.0e-7 kspace_modify slab 3.0 @@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.014 seconds + special bonds CPU = 0.003 seconds + read_data CPU = 0.007 seconds group bot molecule 1 144 atoms in group bot @@ -68,6 +68,35 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -79,9 +108,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 8.4221827e-08 using double precision MKL FFT 3d grid and FFT values/proc = 2691 672 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -98,7 +127,7 @@ Neighbor list info ... stencil: none bin: none WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) -Per MPI rank memory allocation (min/avg/max) = 7.716 | 7.765 | 7.814 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.774 | 7.823 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030912769 0.030912769 0.031376826 -1.4789807 @@ -111,22 +140,22 @@ Per MPI rank memory allocation (min/avg/max) = 7.716 | 7.765 | 7.814 Mbytes 8 1.6 -0.24730215 0.24730215 0.25101461 -1.4789807 9 1.8 -0.27821492 0.27821492 0.28239144 -1.4789807 10 2 -0.30912769 0.30912769 0.31376826 -1.4789807 -Loop time of 0.0296999 on 4 procs for 10 steps with 288 atoms +Loop time of 0.0162257 on 4 procs for 10 steps with 288 atoms -Performance: 29.091 ns/day, 0.825 hours/ns, 336.701 timesteps/s -91.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 53.249 ns/day, 0.451 hours/ns, 616.306 timesteps/s, 177.496 katom-step/s +50.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0021578 | 0.0022153 | 0.0022978 | 0.1 | 7.46 -Bond | 1.161e-06 | 1.435e-06 | 1.943e-06 | 0.0 | 0.00 -Kspace | 0.0054884 | 0.0057437 | 0.0059072 | 0.2 | 19.34 +Pair | 0.0010955 | 0.0013022 | 0.0014351 | 0.3 | 8.03 +Bond | 6.13e-07 | 7.795e-07 | 1.031e-06 | 0.0 | 0.00 +Kspace | 0.0034606 | 0.003541 | 0.0036869 | 0.2 | 21.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0015424 | 0.0025686 | 0.0031306 | 1.2 | 8.65 -Output | 0.0019229 | 0.0023315 | 0.0033526 | 1.2 | 7.85 -Modify | 0.016192 | 0.016494 | 0.016902 | 0.2 | 55.54 -Other | | 0.0003449 | | | 1.16 +Comm | 0.0015915 | 0.0017672 | 0.0019298 | 0.3 | 10.89 +Output | 0.00071528 | 0.00095256 | 0.001506 | 0.0 | 5.87 +Modify | 0.0080243 | 0.0080738 | 0.0081204 | 0.0 | 49.76 +Other | | 0.0005881 | | | 3.62 Nlocal: 72 ave 72 max 72 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -141,4 +170,4 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.1 similarity index 73% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.1 index be13b1ca10..eb8d857fbe 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p p # finite field, fully periodic kspace_style pppm/electrode 1.0e-7 @@ -28,7 +28,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.006 seconds + read_data CPU = 0.004 seconds group bot molecule 1 144 atoms in group bot @@ -66,6 +66,35 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -77,9 +106,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 5.4638319e-08 using double precision MKL FFT 3d grid and FFT values/proc = 2873 768 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -96,7 +125,7 @@ Neighbor list info ... stencil: none bin: none WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) -Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.871 | 7.871 | 7.871 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030902 0.030902 0.031376826 -1.5133027 @@ -109,22 +138,22 @@ Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes 8 1.6 -0.247216 0.247216 0.25101461 -1.5133028 9 1.8 -0.278118 0.278118 0.28239144 -1.5133028 10 2 -0.30902 0.30902 0.31376826 -1.5133028 -Loop time of 0.054016 on 1 procs for 10 steps with 288 atoms +Loop time of 0.0150845 on 1 procs for 10 steps with 288 atoms -Performance: 15.995 ns/day, 1.500 hours/ns, 185.130 timesteps/s -400.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 57.277 ns/day, 0.419 hours/ns, 662.933 timesteps/s, 190.925 katom-step/s +90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0081119 | 0.0081119 | 0.0081119 | 0.0 | 15.02 -Bond | 4.802e-06 | 4.802e-06 | 4.802e-06 | 0.0 | 0.01 -Kspace | 0.0053539 | 0.0053539 | 0.0053539 | 0.0 | 9.91 +Pair | 0.0052281 | 0.0052281 | 0.0052281 | 0.0 | 34.66 +Bond | 9.72e-07 | 9.72e-07 | 9.72e-07 | 0.0 | 0.01 +Kspace | 0.0017267 | 0.0017267 | 0.0017267 | 0.0 | 11.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00052577 | 0.00052577 | 0.00052577 | 0.0 | 0.97 -Output | 0.0033476 | 0.0033476 | 0.0033476 | 0.0 | 6.20 -Modify | 0.036562 | 0.036562 | 0.036562 | 0.0 | 67.69 -Other | | 0.0001102 | | | 0.20 +Comm | 0.00016423 | 0.00016423 | 0.00016423 | 0.0 | 1.09 +Output | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 6.77 +Modify | 0.0068532 | 0.0068532 | 0.0068532 | 0.0 | 45.43 +Other | | 9.022e-05 | | | 0.60 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -138,4 +167,4 @@ Ave neighs/atom = 92 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.4 similarity index 73% rename from examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 rename to examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.4 index 619ed2bc48..75b20bb7f2 100644 --- a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 +++ b/examples/PACKAGES/electrode/planar/log.1Dec2022.planar-pppm-ffield.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Mar 2022) +LAMMPS (3 Nov 2022) boundary p p p # finite field, fully periodic kspace_style pppm/electrode 1.0e-7 @@ -28,8 +28,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.022 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.006 seconds group bot molecule 1 144 atoms in group bot @@ -67,6 +67,35 @@ thermo 1 thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev run 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- kspace_style pppm/electrode command: + +@article{Ahrens2021, +author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0063381}, +title = {{Constant potential simulations on a mesh}}, +journal = {Journal of Chemical Physics}, +year = {2021} +volume = {155}, +pages = {104104}, +} +- fix electrode command: + +@article{Ahrens2022 +author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, +doi = {10.1063/5.0099239}, +title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, +journal = {The Journal of Chemical Physics}, +year = {2022} +volume = {157}, +pages = {084801}, +} +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM/electrode initialization ... WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) @@ -78,9 +107,9 @@ WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327 estimated relative force accuracy = 5.4638319e-08 using double precision MKL FFT 3d grid and FFT values/proc = 1287 192 - generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 10 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 @@ -97,7 +126,7 @@ Neighbor list info ... stencil: none bin: none WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) -Per MPI rank memory allocation (min/avg/max) = 7.712 | 7.712 | 7.712 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.721 | 7.721 | 7.721 Mbytes Step v_v c_qbot c_qtop v_qtheory v_percdev 0 0 0 0 0 0 1 0.2 -0.030902 0.030902 0.031376826 -1.5133027 @@ -110,22 +139,22 @@ Per MPI rank memory allocation (min/avg/max) = 7.712 | 7.712 | 7.712 Mbytes 8 1.6 -0.247216 0.247216 0.25101461 -1.5133028 9 1.8 -0.278118 0.278118 0.28239144 -1.5133028 10 2 -0.30902 0.30902 0.31376826 -1.5133028 -Loop time of 0.0301351 on 4 procs for 10 steps with 288 atoms +Loop time of 0.0169132 on 4 procs for 10 steps with 288 atoms -Performance: 28.671 ns/day, 0.837 hours/ns, 331.839 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 51.084 ns/day, 0.470 hours/ns, 591.252 timesteps/s, 170.281 katom-step/s +49.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0020768 | 0.0022701 | 0.0024074 | 0.3 | 7.53 -Bond | 1.271e-06 | 2.2107e-06 | 4.237e-06 | 0.0 | 0.01 -Kspace | 0.0039171 | 0.0040631 | 0.0042468 | 0.2 | 13.48 +Pair | 0.00098343 | 0.0013515 | 0.0015461 | 0.6 | 7.99 +Bond | 6.21e-07 | 6.81e-07 | 7.3e-07 | 0.0 | 0.00 +Kspace | 0.0036673 | 0.0038144 | 0.004106 | 0.3 | 22.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0020711 | 0.0032953 | 0.0038884 | 1.3 | 10.93 -Output | 0.0013425 | 0.001877 | 0.0031692 | 1.7 | 6.23 -Modify | 0.018076 | 0.018252 | 0.018479 | 0.1 | 60.57 -Other | | 0.0003755 | | | 1.25 +Comm | 0.0015601 | 0.0016528 | 0.0017294 | 0.2 | 9.77 +Output | 0.00072013 | 0.00087465 | 0.0012429 | 0.0 | 5.17 +Modify | 0.0086712 | 0.0087641 | 0.0089049 | 0.1 | 51.82 +Other | | 0.0004551 | | | 2.69 Nlocal: 72 ave 72 max 72 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -139,4 +168,4 @@ Ave neighs/atom = 92 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline deleted file mode 100644 index 1ebd09cf84..0000000000 --- a/examples/PACKAGES/meam_spline/Si_1.meam.spline +++ /dev/null @@ -1,63 +0,0 @@ -DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000) -10 --4.266966781858503300e+01 0.000000000000000000e+00 -1 0 1 0 -1.500000000000000000e+00 6.929943430771341000e+00 1.653321602557917600e+02 -1.833333333333333300e+00 -4.399503747408950400e-01 3.941543472528634600e+01 -2.166666666666666500e+00 -1.701233725061446700e+00 6.871065423413908100e+00 -2.500000000000000000e+00 -1.624732919215791800e+00 5.340648014033163800e+00 -2.833333333333333000e+00 -9.969641728342462100e-01 1.534811309391571000e+00 -3.166666666666667000e+00 -2.739141845072665100e-01 -6.334706186546093900e+00 -3.500000000000000000e+00 -2.499156963774082700e-02 -1.798864729909626500e+00 -3.833333333333333500e+00 -1.784331481529976400e-02 4.743496636420091500e-01 -4.166666666666666100e+00 -9.612303290166881000e-03 -4.006506271304824400e-02 -4.500000000000000000e+00 0.000000000000000000e+00 -2.394996574779807200e-01 -11 --1.000000000000000000e+00 0.000000000000000000e+00 -1 0 0 0 -1.500000000000000000e+00 1.374674212682983900e-01 -3.227795813279568500e+00 -1.700000000000000000e+00 -1.483141815327918000e-01 -6.411648793604404900e+00 -1.899999999999999900e+00 -5.597204896096039700e-01 1.003068519633888300e+01 -2.100000000000000100e+00 -7.310964379372824100e-01 2.293461970618954700e+00 -2.299999999999999800e+00 -7.628287071954063000e-01 1.742018781618444500e+00 -2.500000000000000000e+00 -7.291769685066557000e-01 5.460640949384478700e-01 -2.700000000000000200e+00 -6.662022220044453400e-01 4.721760106467195500e-01 -2.899999999999999900e+00 -5.732830582550895200e-01 2.056894449546524200e+00 -3.100000000000000100e+00 -4.069014309729406300e-01 2.319615721086100800e+00 -3.299999999999999800e+00 -1.666155295956388300e-01 -2.497162196179187900e-01 -3.500000000000000000e+00 0.000000000000000000e+00 -1.237130660986393100e+01 -8 -7.351364478015182100e-01 6.165217237728655200e-01 -1 1 1 1 --1.770934559908718700e+00 -1.074925682941420000e+00 -1.482768170233858500e-01 --3.881557649503457600e-01 -2.004503493658201000e-01 -1.492100354067345500e-01 -9.946230300080272100e-01 4.142241371345077300e-01 -7.012475119623896900e-02 -2.377401824966400000e+00 8.793892953828742500e-01 -3.944355024164965900e-02 -3.760180619924772900e+00 1.266888024536562100e+00 -1.581431192239436000e-02 -5.142959414883146800e+00 1.629979548834614900e+00 2.611224310900800400e-02 -6.525738209841518900e+00 1.977379549636293600e+00 -1.378738550324104500e-01 -7.908517004799891800e+00 2.396177220616657200e+00 7.494253977092666400e-01 -10 --3.618936018538757300e+00 0.000000000000000000e+00 -1 0 1 0 -1.500000000000000000e+00 1.250311510312851300e+00 2.790400588857243500e+01 -1.722222222222222300e+00 8.682060369372680600e-01 -4.522554291731776900e+00 -1.944444444444444400e+00 6.084604017544847900e-01 5.052931618779816800e+00 -2.166666666666666500e+00 4.875624808097850400e-01 1.180825096539679600e+00 -2.388888888888888800e+00 4.416345603457190700e-01 -6.673769465415171400e-01 -2.611111111111111200e+00 3.760976313325982700e-01 -8.938118490837722000e-01 -2.833333333333333000e+00 2.714524157414608400e-01 -5.090324763524399800e-01 -3.055555555555555400e+00 1.481440300150710900e-01 6.623665830603995300e-01 -3.277777777777777700e+00 4.854596610856590900e-02 7.403702452268122700e-01 -3.500000000000000000e+00 0.000000000000000000e+00 2.578982318481970500e+00 -8 --1.395041572145673000e+01 1.134616739799360700e+00 -1 1 1 1 --1.000000000000000900e+00 5.254163992149617700e+00 1.582685381253900500e+01 --7.428367052748285900e-01 2.359149452448745100e+00 3.117611233789983400e+01 --4.856734105496561800e-01 1.195946960915646100e+00 1.658962813584905800e+01 --2.285101158244838800e-01 1.229952028074150000e+00 1.108360928564026400e+01 -2.865317890068852500e-02 2.035650777568434500e+00 9.088861456447702400e+00 -2.858164736258610400e-01 3.424741418405580000e+00 5.489943377538379500e+00 -5.429797683510331200e-01 4.948585892304984100e+00 -1.882291580187675700e+01 -8.001430630762056400e-01 5.617988713941801200e+00 -7.718625571850646200e+00 diff --git a/examples/PACKAGES/meam_spline/Si_1.meam.spline b/examples/PACKAGES/meam_spline/Si_1.meam.spline new file mode 120000 index 0000000000..579ab4941b --- /dev/null +++ b/examples/PACKAGES/meam_spline/Si_1.meam.spline @@ -0,0 +1 @@ +../../../potentials/Si_1.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline deleted file mode 100644 index 78db9aeabc..0000000000 --- a/examples/PACKAGES/meam_spline/TiO.meam.spline +++ /dev/null @@ -1,130 +0,0 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle -meam/spline 2 Ti O -spline3eq -13 --20 0 -1.742692837 3.744277175966 99.4865081627958 -2.05580176725 0.910839730906 10.8702523265355 -2.3689106975 0.388045896634 -1.55322418749562 -2.68201962775 -0.018840906533 2.43630041329215 -2.995128558 -0.248098929639 2.67912713976835 -3.30823748825 -0.264489550297 -0.125056384603077 -3.6213464185 -0.227196189283 1.10662555360438 -3.93445534875 -0.129293090176 -0.592053676745914 -4.247564279 -0.059685366933 -0.470123414607672 -4.56067320925 -0.031100025561 -0.0380739973059663 -4.8737821395 -0.013847363202 -0.0711547960695406 -5.18689106975 -0.003203412728 -0.081768292420175 -5.5 0 -0.0571422964883619 -spline3eq -5 -0.155001355787331 0 -1.9 0.533321679606674 0 -2.8 0.456402081843862 -1.60311717015859 -3.7 -0.324281383502201 1.19940299483249 -4.6 -0.474029826906675 1.47909794595154 -5.5 0 -2.49521499855605 -spline3eq -13 -0 0 -1.742692837 0 0 -2.05580176725 0 0 -2.3689106975 0 0 -2.68201962775 0 0 -2.995128558 0 0 -3.30823748825 0 0 -3.6213464185 0 0 -3.93445534875 0 0 -4.247564279 0 0 -4.56067320925 0 0 -4.8737821395 0 0 -5.18689106975 0 0 -5.5 0 0 -spline3eq -11 --1 0 -2.055801767 1.7475279661 -525.869786904802 -2.2912215903 -5.8677963945 252.796316927755 -2.5266414136 -8.3376288737 71.7318388721015 -2.7620612369 -5.8398712842 -1.93587742753693 -2.9974810602 -3.1140648231 -39.2999192667503 -3.2329008835 -1.7257245065 14.3424136002004 -3.4683207068 -0.4428977017 -29.4925534559498 -3.7037405301 -0.1466643003 -3.18010534572236 -3.9391603534 -0.2095507945 3.33490838803603 -4.1745801767 -0.1442384563 3.71918691359508 -4.41 0 -9.66717019857564 -spline3eq -5 --61.9827585211652 0 -1.9 11.2293641315584 0 -2.8 -27.9976343076148 122.648031332411 -3.7 -8.32979773113248 -54.3340881766381 -4.6 -1.00863195297399 3.23150064581724 -5.5 0 -5.3514242228123 -spline3eq -4 -0.00776934946045395 0.105197706160344 --55.14233165 -0.29745568008 0.00152870603877451 --44.7409899033333 -0.15449458722 0.00038933722543571 --34.3396481566667 0.05098657168 0.00038124926922248 --23.93830641 0.57342694704 0.0156639264890892 -spline3eq -5 --0.00676745157022662 -0.0159520381982146 --23.9928 0.297607384684645 0 --15.9241175 0.216691597077105 -0.0024248755353942 --7.855435 0.0637598673719069 0.00306245895013358 -0.213247499999998 -0.00183450621970427 -0.00177588407633909 -8.28193 -0.111277018874367 0 -spline3eq -10 -2.77327511656661 0 -2.055801767 -0.1485215264 72.2010867146919 -2.31737934844444 1.6845304918 -47.2744689053404 -2.57895692988889 2.0113365977 -15.1859578405326 -2.84053451133333 1.1444092747 3.33978204841873 -3.10211209277778 0.2861606803 2.587867603808 -3.36368967422222 -0.3459281126 6.14070694084556 -3.62526725566667 -0.6257480601 3.7397696717154 -3.88684483711111 -0.6119510826 4.64749084871402 -4.14842241855556 -0.3112059651 2.83275746415936 -4.41 0 -15.0612086827734 -spline3eq -5 -12.3315547862781 0 -1.9 2.62105440156724 0 -2.8 10.2850803058354 -25.439802988016 -3.7 3.23933763743897 -7.20203673434025 -4.6 -5.79049355858613 39.5509978688682 -5.5 0 -41.221771373642 -spline3eq -8 -8.33642274810572 -60.4024574736564 --1 0.07651409193 -110.652321293778 --0.724509054371429 0.14155824541 44.8853405500508 --0.449018108742857 0.75788697341 -25.3065115342002 --0.173527163114286 0.63011570378 -2.48510144915082 -0.101963782514286 0.09049597305 2.68769386908235 -0.377454728142857 -0.35741586657 -1.01558570129633 -0.652945673771428 -0.65293217647 13.4224786001212 -0.9284366194 -6.00912190653 -452.752542694929 -spline3eq -5 -0.137191606537625 -1.55094230968985 --1 0.0513843442016519 0 --0.5 0.0179024412245673 -2.44986494990154 -0 -0.260650876879273 3.91774583656401 -0.5 -0.190163791764901 -4.84414871911743 -1 -0.763795416646599 0 -spline3eq -8 -0 0 --1 0 0 --0.724509054371429 0 0 --0.449018108742857 0 0 --0.173527163114286 0 0 -0.101963782514286 0 0 -0.377454728142857 0 0 -0.652945673771428 0 0 -0.9284366194 0 0 diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline new file mode 120000 index 0000000000..dbc2a1c059 --- /dev/null +++ b/examples/PACKAGES/meam_spline/TiO.meam.spline @@ -0,0 +1 @@ +../../../potentials/TiO.meam.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.Si b/examples/PACKAGES/meam_spline/in.meam-spline.Si index 7f270ccecd..d0ca807209 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.Si +++ b/examples/PACKAGES/meam_spline/in.meam-spline.Si @@ -1,13 +1,13 @@ # Si fcc phase -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic -lattice fcc 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -create_atoms 1 box +atom_style atomic +lattice fcc 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +create_atoms 1 box pair_style meam/spline pair_coeff * * Si_1.meam.spline Si diff --git a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 index 06c8b7f8cd..05e3a1ed24 100644 --- a/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 +++ b/examples/PACKAGES/meam_spline/in.meam-spline.TiO2 @@ -1,4 +1,4 @@ -# +# variable T_depart equal 300 @@ -17,13 +17,13 @@ variable by equal ${a}*${ny} variable bz equal ${c}*${nz} # ======================================================================= -units metal -atom_style atomic +units metal +atom_style atomic dimension 3 boundary p p p -lattice sc 1.0 +lattice sc 1.0 region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 create_box 2 box_vide @@ -31,15 +31,15 @@ create_box 2 box_vide #region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} # titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 & +lattice custom ${a} origin 0.0 0.0 0.0 & orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 ${ca} & basis 0.0 0.0 0.0 & - basis 0.5 0.5 0.5 + basis 0.5 0.5 0.5 -create_atoms 2 region box_vide +create_atoms 2 region box_vide # Oxygen atoms lattice custom ${a} origin 0.0 0.0 0.0 & @@ -49,42 +49,42 @@ lattice custom ${a} origin 0.0 0.0 0.0 & a3 0.0 0.0 ${ca} & basis 0.30478 0.30478 0.0 & basis 0.69522 0.69522 0.0 & - basis 0.19522 0.80478 0.5 & - basis 0.80478 0.19522 0.5 + basis 0.19522 0.80478 0.5 & + basis 0.80478 0.19522 0.5 + +create_atoms 1 region box_vide -create_atoms 1 region box_vide - mass 1 16.00 group Oxy type 1 -mass 2 47.867 -group Ti type 2 +mass 2 47.867 +group Ti type 2 -velocity all create ${T_depart} 277387 +velocity all create ${T_depart} 277387 -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes timestep ${dt} -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z -fix 3 all nve -run 100 +fix 3 all nve +run 100 -unfix 3 +unfix 3 fix 1 all box/relax tri 0.0 vmax 0.001 minimize 1.0e-3 1.0e-5 1000 10000 -unfix 1 +unfix 1 reset_timestep 0 thermo 50 fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 new file mode 100644 index 0000000000..37c24cb574 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.902 | 3.902 | 3.902 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 + 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 + 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 + 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 + 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 + 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 + 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 + 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 + 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 + 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 +Loop time of 3.06076 on 1 procs for 500 steps with 500 atoms + +Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.03 | 3.03 | 3.03 | 0.0 | 99.00 +Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.68 +Comm | 0.0045293 | 0.0045293 | 0.0045293 | 0.0 | 0.15 +Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.01 +Modify | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.13 +Other | | 0.001352 | | | 0.04 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1767 ave 1767 max 1767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18059 ave 18059 max 18059 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 36118 ave 36118 max 36118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36118 +Ave neighs/atom = 72.236 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 new file mode 100644 index 0000000000..23edd44d4b --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 3.98 +Lattice spacing in x,y,z = 3.98 3.98 3.98 +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9) + create_atoms CPU = 0.000 seconds + +pair_style meam/spline +pair_coeff * * Si_1.meam.spline Si +Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01 +mass * 28.085 + +velocity all create 500.0 44226611 + +fix 1 all nvt temp 500.0 500.0 1.0 + +thermo 50 +run 500 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.866 | 3.866 | 3.866 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 500 -1847.729 0 -1815.4786 1813162.7 + 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 + 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 + 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 + 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 + 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 + 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 + 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 + 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 + 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 + 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 +Loop time of 0.845261 on 4 procs for 500 steps with 500 atoms + +Performance: 51.108 ns/day, 0.470 hours/ns, 591.533 timesteps/s, 295.767 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.82311 | 0.82403 | 0.82556 | 0.1 | 97.49 +Neigh | 0.0054304 | 0.0055826 | 0.0058949 | 0.2 | 0.66 +Comm | 0.0095108 | 0.011321 | 0.012448 | 1.0 | 1.34 +Output | 0.00019703 | 0.0002108 | 0.00024574 | 0.0 | 0.02 +Modify | 0.0026442 | 0.002759 | 0.0028243 | 0.1 | 0.33 +Other | | 0.001353 | | | 0.16 + +Nlocal: 125 ave 131 max 118 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 979.25 ave 986 max 975 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 4541.75 ave 4712 max 4362 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +FullNghs: 9083.5 ave 9485 max 8601 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 36334 +Ave neighs/atom = 72.668 +Neighbor list builds = 14 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 new file mode 100644 index 0000000000..5a96bb3d98 --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update: every = 2 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 25.3398 on 1 procs for 100 steps with 2376 atoms + +Performance: 0.068 ns/day, 351.941 hours/ns, 3.946 timesteps/s, 9.377 katom-step/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 | 25.324 | 25.324 | 25.324 | 0.0 | 99.94 +Neigh | 0.0079644 | 0.0079644 | 0.0079644 | 0.0 | 0.03 +Comm | 0.0030695 | 0.0030695 | 0.0030695 | 0.0 | 0.01 +Output | 0.00032829 | 0.00032829 | 0.00032829 | 0.0 | 0.00 +Modify | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.01 +Other | | 0.00137 | | | 0.01 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4479 ave 4479 max 4479 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106396 ave 106396 max 106396 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212792 ave 212792 max 212792 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212792 +Ave neighs/atom = 89.558923 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 +Loop time of 0.515558 on 1 procs for 1 steps with 2376 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14511.4866189158 -14511.4866189158 -14517.4235162115 + Force two-norm initial, final = 5602.2481 5486.9746 + Force max component initial, final = 5232.0514 5109.4284 + Final line search alpha, max atom move = 1.9112962e-07 0.00097656312 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 99.93 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.888e-05 | 6.888e-05 | 6.888e-05 | 0.0 | 0.01 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003093 | | | 0.06 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4449 ave 4449 max 4449 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105639 ave 105639 max 105639 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 211278 ave 211278 max 211278 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 211278 +Ave neighs/atom = 88.921717 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 5.19 | 5.19 | 5.19 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 + 50 1155.2878 30637.502 -14678.803 354.6651 -14324.138 27.608715 27.609165 32.375366 24678.238 + 100 790.04907 99856.609 -14678.837 242.53941 -14436.297 27.777983 27.777976 32.017141 24704.942 + 150 938.88715 -21502.296 -14803.769 288.23164 -14515.537 27.996567 27.995118 31.67022 24822.079 + 200 420.1181 -791.77075 -14671.671 128.97325 -14542.698 28.126851 28.125845 31.431177 24864.936 + 250 352.17802 -3234.483 -14664.99 108.11613 -14556.874 28.222575 28.223558 31.238791 24882.993 + 300 622.92198 3667.4381 -14758.193 191.23259 -14566.96 28.301663 28.304917 31.072279 24891.264 + 350 888.27299 26277.515 -14852.568 272.69345 -14579.875 28.370265 28.375054 30.937123 24904.626 + 400 735.44199 63107.92 -14823.872 225.77543 -14598.097 28.44692 28.452281 30.838022 24959.67 + 450 804.82182 6213.5499 -14861.115 247.07454 -14614.04 28.543993 28.548769 30.775738 25079.021 + 500 628.1908 -33923.393 -14814.724 192.85008 -14621.874 28.612082 28.615255 30.740711 25168.712 +Loop time of 112.349 on 1 procs for 500 steps with 2376 atoms + +Performance: 0.077 ns/day, 312.081 hours/ns, 4.450 timesteps/s, 10.574 katom-step/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 | 112.15 | 112.15 | 112.15 | 0.0 | 99.82 +Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12 +Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.01 +Output | 0.00029334 | 0.00029334 | 0.00029334 | 0.0 | 0.00 +Modify | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.05 +Other | | 0.005153 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4358 ave 4358 max 4358 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 102634 ave 102634 max 102634 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 205268 ave 205268 max 205268 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 205268 +Ave neighs/atom = 86.392256 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:02:19 diff --git a/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 new file mode 100644 index 0000000000..f5ec6e5d8e --- /dev/null +++ b/examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 @@ -0,0 +1,253 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style atomic +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style meam/spline +pair_coeff * * TiO.meam.spline O Ti +Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05 + +neighbor 0.5 bin +neigh_modify every 2 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal lx ly lz vol +thermo 10 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 100 +Neighbor list info ... + update: every = 2 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 10 10 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 + 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 + 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 + 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 + 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 + 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 + 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 + 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 + 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 + 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 +Loop time of 6.2168 on 4 procs for 100 steps with 2376 atoms + +Performance: 0.278 ns/day, 86.344 hours/ns, 16.085 timesteps/s, 38.219 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1958 | 6.2012 | 6.2089 | 0.2 | 99.75 +Neigh | 0.0021079 | 0.0021422 | 0.0021639 | 0.0 | 0.03 +Comm | 0.0038617 | 0.011586 | 0.017042 | 4.9 | 0.19 +Output | 0.00027671 | 0.00029064 | 0.00032183 | 0.0 | 0.00 +Modify | 0.00078288 | 0.0008221 | 0.00085066 | 0.0 | 0.01 +Other | | 0.0007406 | | | 0.01 + +Nlocal: 594 ave 599 max 589 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2290.25 ave 2296 max 2282 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 26671.5 ave 26934 max 26495 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +FullNghs: 53343 ave 53828 max 52922 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 213372 +Ave neighs/atom = 89.80303 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 3 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization +Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 + 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 +Loop time of 0.129231 on 4 procs for 1 steps with 2376 atoms + +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -14509.4635100091 -14509.4635100091 -14515.3978891321 + Force two-norm initial, final = 5602.6938 5487.7658 + Force max component initial, final = 5235.2654 5113.0611 + Final line search alpha, max atom move = 1.9101228e-07 0.00097665746 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12891 | 0.12896 | 0.129 | 0.0 | 99.79 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 5.5406e-05 | 9.5992e-05 | 0.00015051 | 0.0 | 0.07 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001737 | | | 0.13 + +Nlocal: 594 ave 601 max 586 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 2263.25 ave 2271 max 2251 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 26425.8 ave 26807 max 26121 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 52851.5 ave 53580 max 52175 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 211406 +Ave neighs/atom = 88.975589 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +reset_timestep 0 +thermo 50 +fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 3.95 | 3.95 | 3.95 Mbytes + Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 + 50 1157.3495 29319.762 -14679.318 355.29803 -14324.02 27.609057 27.60935 32.375563 24678.86 + 100 777.56728 101869.39 -14674.833 238.70759 -14436.125 27.778509 27.77736 32.017401 24705.064 + 150 945.51255 -18319.494 -14806.675 290.26559 -14516.409 27.998296 27.995331 31.670366 24823.916 + 200 427.47153 -4045.9984 -14674.872 131.2307 -14543.641 28.130223 28.127085 31.431723 24869.445 + 250 362.817 -7274.2701 -14669.054 111.38222 -14557.672 28.225123 28.222595 31.238594 24884.233 + 300 626.29209 7236.0808 -14760.119 192.26719 -14567.852 28.302278 28.299838 31.070157 24885.639 + 350 859.86407 30087.808 -14845.065 263.97212 -14581.093 28.372301 28.369278 30.934494 24899.226 + 400 755.2581 54745.968 -14830.701 231.85883 -14598.842 28.450314 28.448368 30.836162 24957.71 + 450 802.52878 5682.9998 -14860.196 246.37059 -14613.826 28.542362 28.541716 30.773281 25069.392 + 500 631.84048 -31484.881 -14816.098 193.97051 -14622.127 28.605943 28.605973 30.737856 25152.813 +Loop time of 27.3207 on 4 procs for 500 steps with 2376 atoms + +Performance: 0.316 ns/day, 75.891 hours/ns, 18.301 timesteps/s, 43.484 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.21 | 27.221 | 27.237 | 0.2 | 99.64 +Neigh | 0.036501 | 0.036849 | 0.037083 | 0.1 | 0.13 +Comm | 0.02089 | 0.036492 | 0.047866 | 5.1 | 0.13 +Output | 0.00023096 | 0.00024391 | 0.00027788 | 0.0 | 0.00 +Modify | 0.022565 | 0.022706 | 0.022764 | 0.1 | 0.08 +Other | | 0.003102 | | | 0.01 + +Nlocal: 594 ave 606 max 582 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 2226 ave 2238 max 2214 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 25652.8 ave 26129 max 25153 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +FullNghs: 51305.5 ave 52398 max 50251 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 205222 +Ave neighs/atom = 86.372896 +Neighbor list builds = 16 +Dangerous builds = 0 + +Total wall time: 0:00:33 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 deleted file mode 100644 index ebf0855029..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 3.98 -Lattice spacing in x,y,z = 3.98 3.98 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - -pair_style meam/spline -pair_coeff * * Si_1.meam.spline Si -Reading potential file Si_1.meam.spline with DATE: 2012-02-01 -mass * 28.085 - -velocity all create 500.0 44226611 - -fix 1 all nvt temp 500.0 500.0 1.0 - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.892 | 3.892 | 3.892 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 500 -1847.729 0 -1815.4786 1813162.7 - 50 1934.0932 -1940.8016 0 -1816.051 -48657.676 - 100 2570.1286 -1984.8725 0 -1819.0971 8002.4248 - 150 2566.7917 -1990.2724 0 -1824.7123 16819.447 - 200 2555.1319 -1995.2233 0 -1830.4152 5891.5313 - 250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172 - 300 2381.4836 -1994.2492 0 -1840.6415 16508.04 - 350 2330.8663 -1996.6588 0 -1846.3161 24194.447 - 400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709 - 450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019 - 500 2211.4385 -2006.9846 0 -1864.345 4152.4867 -Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms - -Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16 -Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51 -Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12 -Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 -Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16 -Other | | 0.00187 | | | 0.04 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1767 ave 1767 max 1767 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 18059 ave 18059 max 18059 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 36118 ave 36118 max 36118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 36118 -Ave neighs/atom = 72.236 -Neighbor list builds = 14 -Dangerous builds = 0 - -Total wall time: 0:00:05 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 deleted file mode 100644 index 3f059d7cee..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 3.98 -Lattice spacing in x,y,z = 3.98 3.98 3.98 -region box block 0 5 0 5 0 5 -create_box 1 box -Created orthogonal box = (0 0 0) to (19.9 19.9 19.9) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - -pair_style meam/spline -pair_coeff * * Si_1.meam.spline Si -Reading potential file Si_1.meam.spline with DATE: 2012-02-01 -mass * 28.085 - -velocity all create 500.0 44226611 - -fix 1 all nvt temp 500.0 500.0 1.0 - -thermo 50 -run 500 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 7 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.861 | 3.861 | 3.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 500 -1847.729 0 -1815.4786 1813162.7 - 50 1923.4262 -1940.0936 0 -1816.0311 -38700.835 - 100 2535.2542 -1982.6249 0 -1819.0989 10216.821 - 150 2592.8247 -1992.1569 0 -1824.9176 4839.3385 - 200 2484.7391 -1990.8452 0 -1830.5775 14040.141 - 250 2597.4401 -2003.1619 0 -1835.625 1261.5199 - 300 2513.0793 -2002.942 0 -1840.8463 6690.9815 - 350 2390.933 -2001.0761 0 -1846.859 -4880.1146 - 400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391 - 450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151 - 500 2303.0918 -2014.0693 0 -1865.518 -9995.1789 -Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms - -Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50 -Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48 -Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51 -Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02 -Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35 -Other | | 0.002066 | | | 0.14 - -Nlocal: 125 ave 131 max 118 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 979.25 ave 986 max 975 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Neighs: 4541.75 ave 4712 max 4362 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -FullNghs: 9083.5 ave 9485 max 8601 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 36334 -Ave neighs/atom = 72.668 -Neighbor list builds = 14 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 deleted file mode 100644 index aaeadec668..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1 +++ /dev/null @@ -1,248 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# - -variable T_depart equal 300 - -variable dt equal 0.0002 - -variable a equal 4.5937 -variable c equal 2.9587 -variable ca equal ${c}/${a} -variable ca equal 2.9587/${a} -variable ca equal 2.9587/4.5937 - -variable nx equal 6 -variable ny equal 6 -variable nz equal 11 - -variable bx equal ${a}*${nx} -variable bx equal 4.5937*${nx} -variable bx equal 4.5937*6 -variable by equal ${a}*${ny} -variable by equal 4.5937*${ny} -variable by equal 4.5937*6 -variable bz equal ${c}*${nz} -variable bz equal 2.9587*${nz} -variable bz equal 2.9587*11 -# ======================================================================= - -units metal -atom_style atomic -dimension 3 -boundary p p p - - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 -create_box 2 box_vide -Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - -#lattice sc 1.0 -#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} - -# titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 2 region box_vide -Created 792 atoms - -# Oxygen atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 1 region box_vide -Created 1584 atoms - - -mass 1 16.00 -group Oxy type 1 -1584 atoms in group Oxy - -mass 2 47.867 -group Ti type 2 -792 atoms in group Ti - -velocity all create ${T_depart} 277387 -velocity all create 300 277387 - -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti -Reading potential file TiO.meam.spline with DATE: 2016-06-05 - -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes - -timestep ${dt} -timestep 0.0002 - -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 - - -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z - -fix 3 all nve -run 100 -Neighbor list info ... - update every 2 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 10 10 11 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 - 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 - 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 - 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 - 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 - 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 - 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 - 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 - 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 - 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 - 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 -Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms - -Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 38.774 | 38.774 | 38.774 | 0.0 | 99.95 -Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03 -Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01 -Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 -Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01 -Other | | 0.001809 | | | 0.00 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4479 ave 4479 max 4479 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 106396 ave 106396 max 106396 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 212792 ave 212792 max 212792 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 212792 -Ave neighs/atom = 89.5589 -Neighbor list builds = 1 -Dangerous builds = 0 - -unfix 3 -fix 1 all box/relax tri 0.0 vmax 0.001 -minimize 1.0e-3 1.0e-5 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 - 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 -Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms - -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -14511.4866189 -14511.4866189 -14517.4235162 - Force two-norm initial, final = 5602.25 5486.97 - Force max component initial, final = 5232.05 5109.43 - Final line search alpha, max atom move = 1.9113e-07 0.000976563 - Iterations, force evaluations = 1 1 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0003347 | | | 0.04 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4449 ave 4449 max 4449 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 105639 ave 105639 max 105639 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 211278 ave 211278 max 211278 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 211278 -Ave neighs/atom = 88.9217 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -reset_timestep 0 -thermo 50 -fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 -run 500 -Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 - 50 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15 - 100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857 - 150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003 - 200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93 - 250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078 - 300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363 - 350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656 - 400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642 - 450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977 - 500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642 -Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms - -Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.85 -Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10 -Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01 -Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 -Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04 -Other | | 0.00828 | | | 0.00 - -Nlocal: 2376 ave 2376 max 2376 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4358 ave 4358 max 4358 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 102634 ave 102634 max 102634 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 205268 ave 205268 max 205268 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 205268 -Ave neighs/atom = 86.3923 -Neighbor list builds = 16 -Dangerous builds = 0 - -Total wall time: 0:03:37 diff --git a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 b/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 deleted file mode 100644 index 6c2c949acb..0000000000 --- a/examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4 +++ /dev/null @@ -1,248 +0,0 @@ -LAMMPS (13 Apr 2017) - using 1 OpenMP thread(s) per MPI task -# - -variable T_depart equal 300 - -variable dt equal 0.0002 - -variable a equal 4.5937 -variable c equal 2.9587 -variable ca equal ${c}/${a} -variable ca equal 2.9587/${a} -variable ca equal 2.9587/4.5937 - -variable nx equal 6 -variable ny equal 6 -variable nz equal 11 - -variable bx equal ${a}*${nx} -variable bx equal 4.5937*${nx} -variable bx equal 4.5937*6 -variable by equal ${a}*${ny} -variable by equal 4.5937*${ny} -variable by equal 4.5937*6 -variable bz equal ${c}*${nz} -variable bz equal 2.9587*${nz} -variable bz equal 2.9587*11 -# ======================================================================= - -units metal -atom_style atomic -dimension 3 -boundary p p p - - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 -region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 -create_box 2 box_vide -Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) - 1 by 2 by 2 MPI processor grid - -#lattice sc 1.0 -#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} - -# titanium atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 2 region box_vide -Created 792 atoms - -# Oxygen atoms -lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 -Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 - -create_atoms 1 region box_vide -Created 1584 atoms - - -mass 1 16.00 -group Oxy type 1 -1584 atoms in group Oxy - -mass 2 47.867 -group Ti type 2 -792 atoms in group Ti - -velocity all create ${T_depart} 277387 -velocity all create 300 277387 - -pair_style meam/spline -pair_coeff * * TiO.meam.spline O Ti -Reading potential file TiO.meam.spline with DATE: 2016-06-05 - -neighbor 0.5 bin -neigh_modify every 2 delay 0 check yes - -timestep ${dt} -timestep 0.0002 - -thermo_style custom step temp press pe ke etotal lx ly lz vol -thermo 10 - - -#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z - -fix 3 all nve -run 100 -Neighbor list info ... - update every 2 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6 - ghost atom cutoff = 6 - binsize = 3, bins = 10 10 11 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam/spline, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam/spline, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.922 | 3.922 | 3.922 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 - 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 - 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 - 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 - 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 - 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 - 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 - 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 - 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 - 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 - 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 -Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms - -Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 timesteps/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.8912 | 8.9 | 8.9064 | 0.2 | 99.74 -Neigh | 0.0027034 | 0.0028808 | 0.0032032 | 0.4 | 0.03 -Comm | 0.010964 | 0.017648 | 0.026568 | 5.0 | 0.20 -Output | 0.00037575 | 0.00047809 | 0.00053835 | 0.0 | 0.01 -Modify | 0.00099134 | 0.001001 | 0.0010085 | 0.0 | 0.01 -Other | | 0.001162 | | | 0.01 - -Nlocal: 594 ave 599 max 589 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 2290.25 ave 2296 max 2282 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 26671.5 ave 26934 max 26495 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -FullNghs: 53343 ave 53828 max 52922 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 213372 -Ave neighs/atom = 89.803 -Neighbor list builds = 1 -Dangerous builds = 0 - -unfix 3 -fix 1 all box/relax tri 0.0 vmax 0.001 -minimize 1.0e-3 1.0e-5 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 - 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 -Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms - -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -14509.46351 -14509.46351 -14515.3978891 - Force two-norm initial, final = 5602.69 5487.77 - Force max component initial, final = 5235.27 5113.06 - Final line search alpha, max atom move = 1.91012e-07 0.000976657 - Iterations, force evaluations = 1 1 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.19287 | 0.19299 | 0.19318 | 0.0 | 99.73 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00014043 | 0.00033247 | 0.00045896 | 0.0 | 0.17 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0001886 | | | 0.10 - -Nlocal: 594 ave 601 max 586 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 2263.25 ave 2271 max 2251 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 26425.8 ave 26807 max 26121 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 52851.5 ave 53580 max 52175 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 211406 -Ave neighs/atom = 88.9756 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -reset_timestep 0 -thermo 50 -fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 -run 500 -Per MPI rank memory allocation (min/avg/max) = 3.937 | 3.937 | 3.937 Mbytes -Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume - 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 - 50 1157.347 29332.549 -14679.321 355.29725 -14324.024 27.60903 27.609325 32.375509 24678.772 - 100 777.55858 101883.12 -14674.854 238.70492 -14436.149 27.778518 27.777373 32.017262 24704.976 - 150 945.49014 -18305.383 -14806.687 290.25871 -14516.428 27.998313 27.99535 31.670225 24823.838 - 200 427.46608 -4045.0095 -14674.887 131.22903 -14543.658 28.130283 28.127147 31.431578 24869.438 - 250 362.82166 -7283.1332 -14669.07 111.38365 -14557.687 28.225232 28.222707 31.238451 24884.314 - 300 626.2858 7228.0309 -14760.128 192.26526 -14567.862 28.302384 28.299949 31.070038 24885.734 - 350 859.84293 30084.735 -14845.064 263.96563 -14581.099 28.372349 28.369334 30.934424 24899.261 - 400 755.26136 54745.408 -14830.701 231.85983 -14598.842 28.450301 28.448361 30.836159 24957.691 - 450 802.52344 5690.2863 -14860.193 246.36895 -14613.824 28.542311 28.541672 30.773339 25069.354 - 500 631.84734 -31473.795 -14816.101 193.97261 -14622.128 28.605857 28.605891 30.737955 25152.746 -Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms - -Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 39.617 | 39.633 | 39.653 | 0.2 | 99.61 -Neigh | 0.043624 | 0.046792 | 0.051708 | 1.4 | 0.12 -Comm | 0.05215 | 0.072616 | 0.092142 | 5.6 | 0.18 -Output | 0.00042915 | 0.00045079 | 0.00051546 | 0.0 | 0.00 -Modify | 0.029836 | 0.030341 | 0.03094 | 0.2 | 0.08 -Other | | 0.004489 | | | 0.01 - -Nlocal: 594 ave 606 max 582 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 2226 ave 2238 max 2214 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 25652.8 ave 26129 max 25153 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -FullNghs: 51305.5 ave 52398 max 50251 min -Histogram: 1 0 0 0 1 1 0 0 0 1 - -Total # of neighbors = 205222 -Ave neighs/atom = 86.3729 -Neighbor list builds = 16 -Dangerous builds = 0 - -Total wall time: 0:00:49 diff --git a/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline b/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline new file mode 120000 index 0000000000..0ef2cbf6fb --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline @@ -0,0 +1 @@ +../../../../potentials/Si.b.meam.sw.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_sw_spline/Si/bcc.in b/examples/PACKAGES/meam_sw_spline/Si/bcc.in deleted file mode 100644 index 03ac20a024..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/bcc.in +++ /dev/null @@ -1,33 +0,0 @@ -# Si bcc - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.245 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (2*vol/atoms)^0.333333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.37 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 3.245 A" -print "====================================================" - -#dump 1 all custom 1 bcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in deleted file mode 100644 index 12299d7629..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in +++ /dev/null @@ -1,37 +0,0 @@ -# Si bcc - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.2488516 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (2*vol/atoms)^0.333333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.37 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 3.238 A" -print "====================================================" - -#dump 1 all custom 1 bcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/dc.in b/examples/PACKAGES/meam_sw_spline/Si/dc.in deleted file mode 100644 index 8807dcfd74..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/dc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si dc phase - -units metal -boundary p p p - -atom_style atomic -lattice diamond 5.431 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (8*vol/atoms)^0.33333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.63 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 5.431 A" -print "====================================================" - - -#dump 1 all custom 1 dc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/fcc.in b/examples/PACKAGES/meam_sw_spline/Si/fcc.in deleted file mode 100644 index 21d5247b31..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/fcc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.147 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (4*vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.288 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 4.147 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in deleted file mode 100644 index f6e967df06..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in +++ /dev/null @@ -1,38 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.309793856093661 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (4*vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.289 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 4.137 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in b/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in deleted file mode 100644 index 4944dbec03..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in +++ /dev/null @@ -1,40 +0,0 @@ -# Si hcp - -units metal -boundary p p p - -atom_style atomic -#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable lattice_parameter equal lx -variable c_to_a equal lz/lx -variable atmVol equal vol/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.290 eV/atom" -print "Calculated lattice parameter: ${lattice_parameter} A" -print "Reference lattice parameter: 2.925 A" -print "Atomic volume ${atmVol} A^3" -print "c/a ratio: ${c_to_a}" -print "Reference c/a ratio: 1.633" -print "====================================================" - -#dump 1 all custom 1 hcp.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.bcc b/examples/PACKAGES/meam_sw_spline/Si/in.bcc new file mode 100644 index 0000000000..235821fa42 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.bcc @@ -0,0 +1,33 @@ +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.37 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 3.245 A" +print "====================================================" + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax new file mode 100644 index 0000000000..b58b01dc92 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax @@ -0,0 +1,37 @@ +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.37 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 3.238 A" +print "====================================================" + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.dc b/examples/PACKAGES/meam_sw_spline/Si/in.dc new file mode 100644 index 0000000000..a1e49b1535 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.dc @@ -0,0 +1,34 @@ +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.63 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 5.431 A" +print "====================================================" + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/dc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/in.dc_relax similarity index 65% rename from examples/PACKAGES/meam_sw_spline/Si/dc_relax.in rename to examples/PACKAGES/meam_sw_spline/Si/in.dc_relax index 7d74be796b..d9ccfa7bd1 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/dc_relax.in +++ b/examples/PACKAGES/meam_sw_spline/Si/in.dc_relax @@ -1,16 +1,16 @@ # Si dc phase -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic -lattice diamond 5.43 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box +atom_style atomic +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si +pair_coeff * * Si.b.meam.sw.spline Si mass * 28.085 fix relax all box/relax aniso 0 @@ -29,10 +29,10 @@ print "Reference cohesive energy: -4.63 eV/atom" print "Atomic volume ${atmVol} A^3" print "Lattice constant ${aLatt} A" print "Reference lattice constant 5.431 A" -print "====================================================" +print "====================================================" -#dump 1 all custom 1 dc.dump id type x y z fx fy fz -#run 0 +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 diff --git a/examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in b/examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw similarity index 58% rename from examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in rename to examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw index 2babed50c8..b05245abf0 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in +++ b/examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw @@ -1,16 +1,16 @@ # bulk Si lattice -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -units metal -atom_style atomic +units metal +atom_style atomic atom_style atomic lattice diamond 5.431 -region box block 0 20 0 20 0 20 +region box block 0 5 0 5 0 5 boundary p p p create_box 1 box @@ -18,15 +18,15 @@ create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si +pair_coeff * * Si.b.meam.sw.spline Si mass * 28.085 -velocity all create 300.0 376847 loop geom +velocity all create 300.0 376847 loop geom -neighbor 1.0 bin +neighbor 1.0 bin neigh_modify every 1 delay 5 check yes -fix 1 all nve +fix 1 all nve thermo 1 thermo_style custom step vol etotal press pxx pyy pxz @@ -38,8 +38,8 @@ thermo_modify format 6 %14.8f thermo_modify format 7 %14.8f -timestep 0.002 -thermo 10 +timestep 0.002 +thermo 10 -run 20000 +run 2000 diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.fcc b/examples/PACKAGES/meam_sw_spline/Si/in.fcc new file mode 100644 index 0000000000..13afac29ce --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.fcc @@ -0,0 +1,34 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.288 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 4.147 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax new file mode 100644 index 0000000000..389d2e73b7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax @@ -0,0 +1,38 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.289 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 4.137 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax new file mode 100644 index 0000000000..a2a91ffb22 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax @@ -0,0 +1,40 @@ +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.352 eV/atom" +print "Calculated lattice parameter: ${lattice_parameter} A" +print "Reference lattice parameter: 2.736 A" +print "Atomic volume ${atmVol} A^3" +print "c/a ratio: ${c_to_a}" +print "Reference c/a ratio: 1.633" +print "====================================================" + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.sc b/examples/PACKAGES/meam_sw_spline/Si/in.sc new file mode 100644 index 0000000000..6f235a933d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.sc @@ -0,0 +1,34 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.337 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 2.612 A" +print "====================================================" + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax b/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax new file mode 100644 index 0000000000..82a017acfe --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.sc_relax @@ -0,0 +1,38 @@ +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.337 eV/atom" +print "Atomic volume ${atmVol} A^3" +print "Lattice constant ${aLatt} A" +print "Reference lattice constant 2.612 A" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.single_atom b/examples/PACKAGES/meam_sw_spline/Si/in.single_atom new file mode 100644 index 0000000000..b145e68e0f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/in.single_atom @@ -0,0 +1,27 @@ +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +create_atoms 1 single 0 0 0 units box + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: 0 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 new file mode 100644 index 0000000000..5ba7d5ed55 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 @@ -0,0 +1,99 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +Lattice spacing in x,y,z = 3.245 3.245 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.245 3.245 3.245) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.7453652 0 -8.7453652 -50884.003 +Loop time of 1.393e-06 on 1 procs for 0 steps with 2 atoms + +71.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.393e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37268261764397 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.0849655625 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.24499999999618 A +print "Reference lattice constant 3.245 A" +Reference lattice constant 3.245 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 new file mode 100644 index 0000000000..be0e7cbfe5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.245 +Lattice spacing in x,y,z = 3.245 3.245 3.245 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.245 3.245 3.245) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.7453652 0 -8.7453652 -50884.003 +Loop time of 5.23625e-06 on 4 procs for 0 steps with 2 atoms + +81.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.236e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37268261764397 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.0849655625 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.24499999999618 A +print "Reference lattice constant 3.245 A" +Reference lattice constant 3.245 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 new file mode 100644 index 0000000000..ac73d239f3 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 @@ -0,0 +1,3489 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +Lattice spacing in x,y,z = 3.2488516 3.2488516 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -8.7404875 0 -8.7404875 -77295.383 34.291748 + 1 0 -8.7409767 0 -8.7409767 -75094.498 34.281461 + 2 0 -8.7414517 0 -8.7414517 -72888.657 34.271177 + 3 0 -8.7419124 0 -8.7419124 -70677.857 34.260895 + 4 0 -8.7423588 0 -8.7423588 -68462.093 34.250614 + 5 0 -8.7427909 0 -8.7427909 -66241.362 34.240336 + 6 0 -8.7432086 0 -8.7432086 -64015.66 34.23006 + 7 0 -8.743612 0 -8.743612 -61784.983 34.219786 + 8 0 -8.7440009 0 -8.7440009 -59549.327 34.209514 + 9 0 -8.7443755 0 -8.7443755 -57308.688 34.199244 + 10 0 -8.7447355 0 -8.7447355 -55063.062 34.188976 + 11 0 -8.7450812 0 -8.7450812 -52812.505 34.17871 + 12 0 -8.7454123 0 -8.7454123 -50557.316 34.168446 + 13 0 -8.7457288 0 -8.7457288 -48297.534 34.158184 + 14 0 -8.7460309 0 -8.7460309 -46033.158 34.147924 + 15 0 -8.7463183 0 -8.7463183 -43764.184 34.137666 + 16 0 -8.7465912 0 -8.7465912 -41490.611 34.127411 + 17 0 -8.7468494 0 -8.7468494 -39212.436 34.117157 + 18 0 -8.747093 0 -8.747093 -36929.656 34.106906 + 19 0 -8.747322 0 -8.747322 -34642.27 34.096656 + 20 0 -8.7475362 0 -8.7475362 -32350.275 34.086409 + 21 0 -8.7477357 0 -8.7477357 -30053.669 34.076163 + 22 0 -8.7479205 0 -8.7479205 -27752.449 34.06592 + 23 0 -8.7480906 0 -8.7480906 -25446.613 34.055679 + 24 0 -8.7482458 0 -8.7482458 -23136.159 34.045439 + 25 0 -8.7483863 0 -8.7483863 -20821.084 34.035202 + 26 0 -8.7485119 0 -8.7485119 -18501.386 34.024967 + 27 0 -8.7486226 0 -8.7486226 -16177.063 34.014734 + 28 0 -8.7487185 0 -8.7487185 -13848.113 34.004503 + 29 0 -8.7487994 0 -8.7487994 -11514.532 33.994274 + 30 0 -8.7488655 0 -8.7488655 -9176.3196 33.984047 + 31 0 -8.7489166 0 -8.7489166 -6833.4722 33.973822 + 32 0 -8.7489527 0 -8.7489527 -4485.9879 33.963599 + 33 0 -8.7489738 0 -8.7489738 -2133.8643 33.953379 + 34 0 -8.74898 0 -8.74898 -0.15827233 33.944126 + 35 0 -8.74898 0 -8.74898 -4.1653555e-06 33.944126 + 36 0 -8.74898 0 -8.74898 9.222924e-10 33.944126 + 37 0 -8.74898 0 -8.74898 -1.3380227e-09 33.944126 + 38 0 -8.74898 0 -8.74898 -1.9424037e-09 33.944126 + 39 0 -8.74898 0 -8.74898 3.4935318e-10 33.944126 + 40 0 -8.74898 0 -8.74898 -1.2926068e-10 33.944126 + 41 0 -8.74898 0 -8.74898 1.0131242e-10 33.944126 + 42 0 -8.74898 0 -8.74898 1.0131242e-10 33.944126 + 43 0 -8.74898 0 -8.74898 -7.4761581e-10 33.944126 + 44 0 -8.74898 0 -8.74898 1.2926068e-10 33.944126 + 45 0 -8.74898 0 -8.74898 -7.4761581e-10 33.944126 + 46 0 -8.74898 0 -8.74898 -5.5547156e-10 33.944126 + 47 0 -8.74898 0 -8.74898 -9.2578593e-10 33.944126 + 48 0 -8.74898 0 -8.74898 4.9608152e-10 33.944126 + 49 0 -8.74898 0 -8.74898 -9.2578593e-10 33.944126 + 50 0 -8.74898 0 -8.74898 1.0201113e-09 33.944126 + 51 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 52 0 -8.74898 0 -8.74898 -2.6201489e-10 33.944126 + 53 0 -8.74898 0 -8.74898 6.5329045e-10 33.944126 + 54 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 55 0 -8.74898 0 -8.74898 -2.6201489e-10 33.944126 + 56 0 -8.74898 0 -8.74898 6.5329045e-10 33.944126 + 57 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 58 0 -8.74898 0 -8.74898 -2.6201489e-10 33.944126 + 59 0 -8.74898 0 -8.74898 6.5329045e-10 33.944126 + 60 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 61 0 -8.74898 0 -8.74898 1.0480595e-10 33.944126 + 62 0 -8.74898 0 -8.74898 -2.6201489e-10 33.944126 + 63 0 -8.74898 0 -8.74898 1.5860634e-09 33.944126 + 64 0 -8.74898 0 -8.74898 -5.8341981e-10 33.944126 + 65 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 66 0 -8.74898 0 -8.74898 1.0480595e-10 33.944126 + 67 0 -8.74898 0 -8.74898 -2.6201489e-10 33.944126 + 68 0 -8.74898 0 -8.74898 1.3974127e-10 33.944126 + 69 0 -8.74898 0 -8.74898 -2.3406663e-10 33.944126 + 70 0 -8.74898 0 -8.74898 1.0131242e-09 33.944126 + 71 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 72 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 73 0 -8.74898 0 -8.74898 3.5983378e-10 33.944126 + 74 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 75 0 -8.74898 0 -8.74898 -1.7467659e-10 33.944126 + 76 0 -8.74898 0 -8.74898 1.0131242e-09 33.944126 + 77 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 78 0 -8.74898 0 -8.74898 -7.1617402e-10 33.944126 + 79 0 -8.74898 0 -8.74898 1.6768953e-10 33.944126 + 80 0 -8.74898 0 -8.74898 1.537154e-10 33.944126 + 81 0 -8.74898 0 -8.74898 3.5983378e-10 33.944126 + 82 0 -8.74898 0 -8.74898 -2.1659897e-10 33.944126 + 83 0 -8.74898 0 -8.74898 9.7120185e-10 33.944126 + 84 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 85 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 86 0 -8.74898 0 -8.74898 9.7120185e-10 33.944126 + 87 0 -8.74898 0 -8.74898 -4.716268e-10 33.944126 + 88 0 -8.74898 0 -8.74898 -4.2271735e-10 33.944126 + 89 0 -8.74898 0 -8.74898 2.4454723e-11 33.944126 + 90 0 -8.74898 0 -8.74898 -1.0480595e-11 33.944126 + 91 0 -8.74898 0 -8.74898 8.4892823e-10 33.944126 + 92 0 -8.74898 0 -8.74898 3.7730144e-10 33.944126 + 93 0 -8.74898 0 -8.74898 -1.2332167e-09 33.944126 + 94 0 -8.74898 0 -8.74898 1.484751e-09 33.944126 + 95 0 -8.74898 0 -8.74898 -1.2332167e-09 33.944126 + 96 0 -8.74898 0 -8.74898 9.0133121e-10 33.944126 + 97 0 -8.74898 0 -8.74898 -1.2332167e-09 33.944126 + 98 0 -8.74898 0 -8.74898 1.484751e-09 33.944126 + 99 0 -8.74898 0 -8.74898 1.6070246e-10 33.944126 + 100 0 -8.74898 0 -8.74898 -7.4761581e-10 33.944126 + 101 0 -8.74898 0 -8.74898 3.9826263e-10 33.944126 + 102 0 -8.74898 0 -8.74898 1.6070246e-10 33.944126 + 103 0 -8.74898 0 -8.74898 -3.1092433e-10 33.944126 + 104 0 -8.74898 0 -8.74898 3.9826263e-10 33.944126 + 105 0 -8.74898 0 -8.74898 -3.1092433e-10 33.944126 + 106 0 -8.74898 0 -8.74898 6.4979692e-10 33.944126 + 107 0 -8.74898 0 -8.74898 -3.1092433e-10 33.944126 + 108 0 -8.74898 0 -8.74898 9.6421478e-10 33.944126 + 109 0 -8.74898 0 -8.74898 -1.3275421e-10 33.944126 + 110 0 -8.74898 0 -8.74898 -1.2926068e-10 33.944126 + 111 0 -8.74898 0 -8.74898 -4.0175616e-10 33.944126 + 112 0 -8.74898 0 -8.74898 -8.7338296e-10 33.944126 + 113 0 -8.74898 0 -8.74898 -3.5634025e-10 33.944126 + 114 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 115 0 -8.74898 0 -8.74898 -3.5634025e-10 33.944126 + 116 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 117 0 -8.74898 0 -8.74898 -4.8210739e-10 33.944126 + 118 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 119 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 120 0 -8.74898 0 -8.74898 -4.8210739e-10 33.944126 + 121 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 122 0 -8.74898 0 -8.74898 -2.0611838e-10 33.944126 + 123 0 -8.74898 0 -8.74898 2.969502e-10 33.944126 + 124 0 -8.74898 0 -8.74898 -2.0611838e-10 33.944126 + 125 0 -8.74898 0 -8.74898 -2.0611838e-10 33.944126 + 126 0 -8.74898 0 -8.74898 2.969502e-10 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2.1799639e-09 33.944126 + 3320 0 -8.74898 0 -8.74898 -1.0934755e-09 33.944126 + 3321 0 -8.74898 0 -8.74898 -1.2017749e-09 33.944126 + 3322 0 -8.74898 0 -8.74898 1.5755829e-09 33.944126 + 3323 0 -8.74898 0 -8.74898 -1.2576715e-09 33.944126 + 3324 0 -8.74898 0 -8.74898 1.2367103e-09 33.944126 + 3325 0 -8.74898 0 -8.74898 -4.611462e-10 33.944126 + 3326 0 -8.74898 0 -8.74898 -1.2926068e-10 33.944126 + 3327 0 -8.74898 0 -8.74898 1.8026624e-09 33.944126 + 3328 0 -8.74898 0 -8.74898 -1.0795013e-09 33.944126 + 3329 0 -8.74898 0 -8.74898 -3.4935318e-10 33.944126 + 3330 0 -8.74898 0 -8.74898 2.082145e-09 33.944126 + 3331 0 -8.74898 0 -8.74898 -2.0087808e-09 33.944126 + 3332 0 -8.74898 0 -8.74898 -6.9870636e-12 33.944126 + 3333 0 -8.74898 0 -8.74898 3.0044374e-10 33.944126 + 3334 0 -8.74898 0 -8.74898 3.0044374e-10 33.944126 + 3335 0 -8.74898 0 -8.74898 1.096969e-09 33.944126 + 3336 0 -8.74898 0 -8.74898 -6.8473224e-10 33.944126 + 3337 0 -8.74898 0 -8.74898 8.4892823e-10 33.944126 + 3338 0 -8.74898 0 -8.74898 -1.4148804e-09 33.944126 + 3339 0 -8.74898 0 -8.74898 3.9127556e-10 33.944126 + 3340 0 -8.74898 0 -8.74898 3.9127556e-10 33.944126 + 3341 0 -8.74898 0 -8.74898 4.9957505e-10 33.944126 + 3342 0 -8.74898 0 -8.74898 3.8079497e-10 33.944126 + 3343 0 -8.74898 0 -8.74898 -1.0795013e-09 33.944126 + 3344 0 -8.74898 0 -8.74898 -1.2017749e-09 33.944126 + 3345 0 -8.74898 0 -8.74898 2.0961191e-09 33.944126 + 3346 0 -8.74898 0 -8.74898 3.4935318e-12 33.944126 + 3347 0 -8.74898 0 -8.74898 3.4935318e-12 33.944126 +Loop time of 0.148794 on 1 procs for 3347 steps with 2 atoms + +94.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -8.74048754954825 -8.74897996145753 -8.74897996145753 + Force two-norm initial, final = 2.865454 2.407019e-15 + Force max component initial, final = 1.6543707 1.3322676e-15 + Final line search alpha, max atom move = 1 1.3322676e-15 + Iterations, force evaluations = 3347 6661 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.090718 | 0.090718 | 0.090718 | 0.0 | 60.97 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0076926 | 0.0076926 | 0.0076926 | 0.0 | 5.17 +Output | 0.017918 | 0.017918 | 0.017918 | 0.0 | 12.04 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03247 | | | 21.82 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 3347 0 -8.74898 0 -8.74898 9.4325359e-11 33.944126 +Loop time of 5.89e-07 on 1 procs for 0 steps with 2 atoms + +169.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.89e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 187 ave 187 max 187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 58 ave 58 max 58 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37448998072876 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.9720627605584 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.23783620452874 A +print "Reference lattice constant 3.238 A" +Reference lattice constant 3.238 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 new file mode 100644 index 0000000000..ffd774cba5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 @@ -0,0 +1,8809 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si bcc + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.2488516 +Lattice spacing in x,y,z = 3.2488516 3.2488516 3.2488516 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 4.87 | 4.87 | 4.87 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -8.7404875 0 -8.7404875 -77295.383 34.291748 + 1 0 -8.7409767 0 -8.7409767 -75094.498 34.281461 + 2 0 -8.7414517 0 -8.7414517 -72888.657 34.271177 + 3 0 -8.7419124 0 -8.7419124 -70677.857 34.260895 + 4 0 -8.7423588 0 -8.7423588 -68462.093 34.250614 + 5 0 -8.7427909 0 -8.7427909 -66241.362 34.240336 + 6 0 -8.7432086 0 -8.7432086 -64015.66 34.23006 + 7 0 -8.743612 0 -8.743612 -61784.983 34.219786 + 8 0 -8.7440009 0 -8.7440009 -59549.327 34.209514 + 9 0 -8.7443755 0 -8.7443755 -57308.688 34.199244 + 10 0 -8.7447355 0 -8.7447355 -55063.062 34.188976 + 11 0 -8.7450812 0 -8.7450812 -52812.505 34.17871 + 12 0 -8.7454123 0 -8.7454123 -50557.316 34.168446 + 13 0 -8.7457288 0 -8.7457288 -48297.534 34.158184 + 14 0 -8.7460309 0 -8.7460309 -46033.158 34.147924 + 15 0 -8.7463183 0 -8.7463183 -43764.184 34.137666 + 16 0 -8.7465912 0 -8.7465912 -41490.611 34.127411 + 17 0 -8.7468494 0 -8.7468494 -39212.436 34.117157 + 18 0 -8.747093 0 -8.747093 -36929.656 34.106906 + 19 0 -8.747322 0 -8.747322 -34642.27 34.096656 + 20 0 -8.7475362 0 -8.7475362 -32350.275 34.086409 + 21 0 -8.7477357 0 -8.7477357 -30053.669 34.076163 + 22 0 -8.7479205 0 -8.7479205 -27752.449 34.06592 + 23 0 -8.7480906 0 -8.7480906 -25446.613 34.055679 + 24 0 -8.7482458 0 -8.7482458 -23136.159 34.045439 + 25 0 -8.7483863 0 -8.7483863 -20821.084 34.035202 + 26 0 -8.7485119 0 -8.7485119 -18501.386 34.024967 + 27 0 -8.7486226 0 -8.7486226 -16177.063 34.014734 + 28 0 -8.7487185 0 -8.7487185 -13848.113 34.004503 + 29 0 -8.7487994 0 -8.7487994 -11514.532 33.994274 + 30 0 -8.7488655 0 -8.7488655 -9176.3196 33.984047 + 31 0 -8.7489166 0 -8.7489166 -6833.4722 33.973822 + 32 0 -8.7489527 0 -8.7489527 -4485.9879 33.963599 + 33 0 -8.7489738 0 -8.7489738 -2133.8643 33.953379 + 34 0 -8.74898 0 -8.74898 -0.15827233 33.944126 + 35 0 -8.74898 0 -8.74898 -4.165364e-06 33.944126 + 36 0 -8.74898 0 -8.74898 7.5475462e-10 33.944126 + 37 0 -8.74898 0 -8.74898 -1.1072621e-09 33.944126 + 38 0 -8.74898 0 -8.74898 -3.440686e-10 33.944126 + 39 0 -8.74898 0 -8.74898 2.6000133e-10 33.944126 + 40 0 -8.74898 0 -8.74898 -3.0882658e-10 33.944126 + 41 0 -8.74898 0 -8.74898 2.6038343e-10 33.944126 + 42 0 -8.74898 0 -8.74898 -3.0841718e-10 33.944126 + 43 0 -8.74898 0 -8.74898 1.1685158e-09 33.944126 + 44 0 -8.74898 0 -8.74898 -3.4208984e-10 33.944126 + 45 0 -8.74898 0 -8.74898 6.0400204e-10 33.944126 + 46 0 -8.74898 0 -8.74898 -6.4554544e-10 33.944126 + 47 0 -8.74898 0 -8.74898 6.0422039e-10 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33.944126 + 8480 0 -8.74898 0 -8.74898 1.3048799e-09 33.944126 + 8481 0 -8.74898 0 -8.74898 2.0706164e-10 33.944126 + 8482 0 -8.74898 0 -8.74898 -1.3920314e-09 33.944126 + 8483 0 -8.74898 0 -8.74898 6.5972781e-10 33.944126 + 8484 0 -8.74898 0 -8.74898 -6.9135753e-10 33.944126 + 8485 0 -8.74898 0 -8.74898 5.6961959e-10 33.944126 + 8486 0 -8.74898 0 -8.74898 -6.732605e-10 33.944126 + 8487 0 -8.74898 0 -8.74898 1.4489066e-09 33.944126 + 8488 0 -8.74898 0 -8.74898 2.0815337e-10 33.944126 + 8489 0 -8.74898 0 -8.74898 -8.4305544e-10 33.944126 + 8490 0 -8.74898 0 -8.74898 2.2124047e-10 33.944126 + 8491 0 -8.74898 0 -8.74898 -6.7301486e-10 33.944126 + 8492 0 -8.74898 0 -8.74898 -6.5945176e-10 33.944126 + 8493 0 -8.74898 0 -8.74898 1.9838143e-09 33.944126 + 8494 0 -8.74898 0 -8.74898 -4.8248441e-10 33.944126 + 8495 0 -8.74898 0 -8.74898 -1.1297982e-09 33.944126 + 8496 0 -8.74898 0 -8.74898 1.4490021e-09 33.944126 + 8497 0 -8.74898 0 -8.74898 -1.1296071e-09 33.944126 + 8498 0 -8.74898 0 -8.74898 6.6759032e-10 33.944126 + 8499 0 -8.74898 0 -8.74898 2.5283237e-10 33.944126 + 8500 0 -8.74898 0 -8.74898 2.5359658e-10 33.944126 + 8501 0 -8.74898 0 -8.74898 -1.1431173e-09 33.944126 + 8502 0 -8.74898 0 -8.74898 -7.2307225e-10 33.944126 + 8503 0 -8.74898 0 -8.74898 1.5947871e-09 33.944126 + 8504 0 -8.74898 0 -8.74898 8.9236389e-11 33.944126 + 8505 0 -8.74898 0 -8.74898 -1.0992804e-09 33.944126 + 8506 0 -8.74898 0 -8.74898 -1.1332596e-09 33.944126 + 8507 0 -8.74898 0 -8.74898 -6.356299e-10 33.944126 + 8508 0 -8.74898 0 -8.74898 2.3812956e-09 33.944126 + 8509 0 -8.74898 0 -8.74898 -1.1009726e-09 33.944126 + 8510 0 -8.74898 0 -8.74898 6.2981824e-10 33.944126 + 8511 0 -8.74898 0 -8.74898 -1.5176458e-09 33.944126 + 8512 0 -8.74898 0 -8.74898 2.3672668e-09 33.944126 + 8513 0 -8.74898 0 -8.74898 -1.114974e-09 33.944126 + 8514 0 -8.74898 0 -8.74898 2.4917109e-10 33.944126 + 8515 0 -8.74898 0 -8.74898 -1.2733998e-10 33.944126 + 8516 0 -8.74898 0 -8.74898 -1.1472064e-09 33.944126 + 8517 0 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33.944126 + 8536 0 -8.74898 0 -8.74898 6.3029587e-10 33.944126 + 8537 0 -8.74898 0 -8.74898 -1.1332869e-09 33.944126 + 8538 0 -8.74898 0 -8.74898 6.4291898e-10 33.944126 + 8539 0 -8.74898 0 -8.74898 2.7747416e-10 33.944126 + 8540 0 -8.74898 0 -8.74898 2.7821107e-10 33.944126 + 8541 0 -8.74898 0 -8.74898 -1.1470973e-09 33.944126 + 8542 0 -8.74898 0 -8.74898 6.2910862e-10 33.944126 + 8543 0 -8.74898 0 -8.74898 2.7761062e-10 33.944126 + 8544 0 -8.74898 0 -8.74898 2.5041293e-10 33.944126 + 8545 0 -8.74898 0 -8.74898 -8.5685612e-10 33.944126 + 8546 0 -8.74898 0 -8.74898 2.7703747e-10 33.944126 + 8547 0 -8.74898 0 -8.74898 2.7780168e-10 33.944126 + 8548 0 -8.74898 0 -8.74898 2.5060398e-10 33.944126 + 8549 0 -8.74898 0 -8.74898 -8.5666506e-10 33.944126 + 8550 0 -8.74898 0 -8.74898 2.7722852e-10 33.944126 + 8551 0 -8.74898 0 -8.74898 2.7799273e-10 33.944126 + 8552 0 -8.74898 0 -8.74898 -1.1612897e-09 33.944126 + 8553 0 -8.74898 0 -8.74898 1.6375812e-09 33.944126 + 8554 0 -8.74898 0 -8.74898 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0 -8.74898 2.3782234e-09 33.944126 + 8574 0 -8.74898 0 -8.74898 -1.1138277e-09 33.944126 + 8575 0 -8.74898 0 -8.74898 2.5031741e-10 33.944126 + 8576 0 -8.74898 0 -8.74898 -1.1084641e-09 33.944126 + 8577 0 -8.74898 0 -8.74898 2.3647951e-09 33.944126 + 8578 0 -8.74898 0 -8.74898 -3.5867199e-10 33.944126 + 8579 0 -8.74898 0 -8.74898 3.4005315e-10 33.944126 + 8580 0 -8.74898 0 -8.74898 -1.5492402e-09 33.944126 + 8581 0 -8.74898 0 -8.74898 -9.0274883e-10 33.944126 + 8582 0 -8.74898 0 -8.74898 1.7847205e-09 33.944126 + 8583 0 -8.74898 0 -8.74898 -1.7189979e-09 33.944126 + 8584 0 -8.74898 0 -8.74898 2.5351871e-09 33.944126 + 8585 0 -8.74898 0 -8.74898 -2.8744925e-09 33.944126 + 8586 0 -8.74898 0 -8.74898 2.0245068e-09 33.944126 + 8587 0 -8.74898 0 -8.74898 -2.0379481e-09 33.944126 + 8588 0 -8.74898 0 -8.74898 2.0096456e-09 33.944126 + 8589 0 -8.74898 0 -8.74898 -1.2385285e-09 33.944126 + 8590 0 -8.74898 0 -8.74898 -9.8929968e-10 33.944126 + 8591 0 -8.74898 0 -8.74898 2.0367614e-09 33.944126 + 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9.2245634e-10 33.944126 + 8611 0 -8.74898 0 -8.74898 -7.9712756e-10 33.944126 + 8612 0 -8.74898 0 -8.74898 1.7767097e-09 33.944126 + 8613 0 -8.74898 0 -8.74898 -1.0426967e-09 33.944126 + 8614 0 -8.74898 0 -8.74898 -7.8301697e-10 33.944126 + 8615 0 -8.74898 0 -8.74898 9.2322055e-10 33.944126 + 8616 0 -8.74898 0 -8.74898 -7.8238922e-10 33.944126 + 8617 0 -8.74898 0 -8.74898 9.2383464e-10 33.944126 + 8618 0 -8.74898 0 -8.74898 -7.8178877e-10 33.944126 + 8619 0 -8.74898 0 -8.74898 1.7781016e-09 33.944126 + 8620 0 -8.74898 0 -8.74898 2.8651794e-10 33.944126 + 8621 0 -8.74898 0 -8.74898 -1.0197959e-09 33.944126 + 8622 0 -8.74898 0 -8.74898 -8.2308341e-10 33.944126 + 8623 0 -8.74898 0 -8.74898 1.7785383e-09 33.944126 + 8624 0 -8.74898 0 -8.74898 -1.0199597e-09 33.944126 + 8625 0 -8.74898 0 -8.74898 -8.2324717e-10 33.944126 + 8626 0 -8.74898 0 -8.74898 1.7783746e-09 33.944126 + 8627 0 -8.74898 0 -8.74898 2.7283039e-10 33.944126 + 8628 0 -8.74898 0 -8.74898 -1.0195094e-09 33.944126 + 8629 0 -8.74898 0 -8.74898 -1.1743169e-10 33.944126 + 8630 0 -8.74898 0 -8.74898 -7.957629e-10 33.944126 + 8631 0 -8.74898 0 -8.74898 1.7781016e-09 33.944126 + 8632 0 -8.74898 0 -8.74898 2.7254382e-10 33.944126 + 8633 0 -8.74898 0 -8.74898 -1.1106005e-09 33.944126 + 8634 0 -8.74898 0 -8.74898 -1.1775921e-10 33.944126 + 8635 0 -8.74898 0 -8.74898 -7.9606313e-10 33.944126 + 8636 0 -8.74898 0 -8.74898 1.7764913e-09 33.944126 + 8637 0 -8.74898 0 -8.74898 -1.1686685e-09 33.944126 + 8638 0 -8.74898 0 -8.74898 1.7639091e-09 33.944126 + 8639 0 -8.74898 0 -8.74898 -3.6715554e-10 33.944126 + 8640 0 -8.74898 0 -8.74898 -3.6786516e-10 33.944126 + 8641 0 -8.74898 0 -8.74898 -1.1686958e-09 33.944126 + 8642 0 -8.74898 0 -8.74898 1.7638819e-09 33.944126 + 8643 0 -8.74898 0 -8.74898 -3.6718283e-10 33.944126 + 8644 0 -8.74898 0 -8.74898 3.3735415e-10 33.944126 + 8645 0 -8.74898 0 -8.74898 -5.6280437e-10 33.944126 + 8646 0 -8.74898 0 -8.74898 2.1094146e-10 33.944126 + 8647 0 -8.74898 0 -8.74898 -3.6800163e-10 33.944126 + 8648 0 -8.74898 0 -8.74898 2.1070947e-10 33.944126 + 8649 0 -8.74898 0 -8.74898 3.3699934e-10 33.944126 + 8650 0 -8.74898 0 -8.74898 -3.6775599e-10 33.944126 + 8651 0 -8.74898 0 -8.74898 3.3679464e-10 33.944126 + 8652 0 -8.74898 0 -8.74898 -3.681108e-10 33.944126 + 8653 0 -8.74898 0 -8.74898 3.3643983e-10 33.944126 + 8654 0 -8.74898 0 -8.74898 -5.6373234e-10 33.944126 + 8655 0 -8.74898 0 -8.74898 -1.9168212e-10 33.944126 + 8656 0 -8.74898 0 -8.74898 -1.7789905e-10 33.944126 + 8657 0 -8.74898 0 -8.74898 -1.6411597e-10 33.944126 + 8658 0 -8.74898 0 -8.74898 -7.9663628e-10 33.944126 + 8659 0 -8.74898 0 -8.74898 2.5490278e-09 33.944126 + 8660 0 -8.74898 0 -8.74898 -1.1243017e-09 33.944126 + 8661 0 -8.74898 0 -8.74898 -2.270822e-11 33.944126 + 8662 0 -8.74898 0 -8.74898 -1.8054649e-10 33.944126 + 8663 0 -8.74898 0 -8.74898 -6.5114247e-12 33.944126 + 8664 0 -8.74898 0 -8.74898 4.9790198e-12 33.944126 + 8665 0 -8.74898 0 -8.74898 4.9790198e-12 33.944126 +Loop time of 0.729027 on 4 procs for 8665 steps with 2 atoms + +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -8.74048754954826 -8.74897996145753 -8.74897996145753 + Force two-norm initial, final = 2.865454 2.7720348e-15 + Force max component initial, final = 1.6543707 1.7824284e-15 + Final line search alpha, max atom move = 1 1.7824284e-15 + Iterations, force evaluations = 8665 17297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20421 | 0.20854 | 0.21363 | 0.9 | 28.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19107 | 0.192 | 0.19353 | 0.2 | 26.34 +Output | 0.067404 | 0.071837 | 0.084073 | 2.6 | 9.85 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2567 | | | 35.20 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (2*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 8665 0 -8.74898 0 -8.74898 9.8078051e-11 33.944126 +Loop time of 2.501e-06 on 4 procs for 0 steps with 2 atoms + +120.0% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.501e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 143.5 ave 144 max 143 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 14.5 ave 29 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 29 ave 58 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 116 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.37448998072876 eV/atom +print "Reference cohesive energy: -4.37 eV/atom" +Reference cohesive energy: -4.37 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.9720627605584 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 3.23783620452874 A +print "Reference lattice constant 3.238 A" +Reference lattice constant 3.238 A +print "====================================================" +==================================================== + +#dump 1 all custom 1 bcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 new file mode 100644 index 0000000000..4b8118d3a7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -37.039999 0 -37.039999 -32.742245 +Loop time of 1.31e-06 on 1 procs for 0 steps with 8 atoms + +76.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.31e-06 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988298102 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.023934748875 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.4309999999081 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 new file mode 100644 index 0000000000..e69d02e438 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.33333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -37.039999 0 -37.039999 -32.742245 +Loop time of 5.486e-06 on 4 procs for 0 steps with 8 atoms + +86.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.486e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 46 max 46 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988298102 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.023934748875 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.4309999999081 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 new file mode 100644 index 0000000000..ce55a5d547 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.43 5.43 5.43) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.84 | 4.84 | 4.84 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -37.039984 0 -37.039984 563.98821 160.10301 + 1 0 -37.039996 0 -37.039996 239.83776 160.15104 + 2 0 -37.039999 0 -37.039999 -0.016271308 160.18662 + 3 0 -37.039999 0 -37.039999 -6.9259589e-08 160.18662 + 4 0 -37.039999 0 -37.039999 -1.1280581e-10 160.18662 + 5 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 6 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 7 0 -37.039999 0 -37.039999 -7.4503225e-11 160.18662 + 8 0 -37.039999 0 -37.039999 8.0104998e-10 160.18662 + 9 0 -37.039999 0 -37.039999 -5.7309202e-10 160.18662 + 10 0 -37.039999 0 -37.039999 1.8959357e-10 160.18662 + 11 0 -37.039999 0 -37.039999 1.1066779e-09 160.18662 + 12 0 -37.039999 0 -37.039999 8.7818648e-10 160.18662 + 13 0 -37.039999 0 -37.039999 -1.5267825e-10 160.18662 + 14 0 -37.039999 0 -37.039999 -8.4092618e-10 160.18662 + 15 0 -37.039999 0 -37.039999 1.9014707e-10 160.18662 + 16 0 -37.039999 0 -37.039999 1.9074697e-10 160.18662 + 17 0 -37.039999 0 -37.039999 -1.9019753e-10 160.18662 + 18 0 -37.039999 0 -37.039999 -4.5756449e-10 160.18662 + 19 0 -37.039999 0 -37.039999 1.9176395e-10 160.18662 + 20 0 -37.039999 0 -37.039999 7.5899556e-11 160.18662 + 21 0 -37.039999 0 -37.039999 -5.3512833e-10 160.18662 + 22 0 -37.039999 0 -37.039999 -2.2832699e-10 160.18662 + 23 0 -37.039999 0 -37.039999 7.6305734e-10 160.18662 + 24 0 -37.039999 0 -37.039999 8.7754334e-10 160.18662 + 25 0 -37.039999 0 -37.039999 -2.2831546e-10 160.18662 + 26 0 -37.039999 0 -37.039999 -9.1743243e-10 160.18662 + 27 0 -37.039999 0 -37.039999 3.8413973e-11 160.18662 + 28 0 -37.039999 0 -37.039999 2.6669401e-10 160.18662 + 29 0 -37.039999 0 -37.039999 1.1614517e-10 160.18662 + 30 0 -37.039999 0 -37.039999 5.6716209e-13 160.18662 + 31 0 -37.039999 0 -37.039999 1.5268114e-10 160.18662 + 32 0 -37.039999 0 -37.039999 -3.4366573e-10 160.18662 + 33 0 -37.039999 0 -37.039999 -3.4358944e-10 160.18662 + 34 0 -37.039999 0 -37.039999 3.4281134e-10 160.18662 + 35 0 -37.039999 0 -37.039999 4.1941126e-10 160.18662 + 36 0 -37.039999 0 -37.039999 -4.9621484e-10 160.18662 + 37 0 -37.039999 0 -37.039999 -5.3551075e-10 160.18662 + 38 0 -37.039999 0 -37.039999 6.4910762e-10 160.18662 + 39 0 -37.039999 0 -37.039999 8.3948064e-10 160.18662 + 40 0 -37.039999 0 -37.039999 -3.8250738e-10 160.18662 + 41 0 -37.039999 0 -37.039999 -6.1163055e-10 160.18662 + 42 0 -37.039999 0 -37.039999 4.1836409e-10 160.18662 + 43 0 -37.039999 0 -37.039999 4.9659714e-10 160.18662 + 44 0 -37.039999 0 -37.039999 7.6099144e-11 160.18662 + 45 0 -37.039999 0 -37.039999 -3.8144143e-10 160.18662 + 46 0 -37.039999 0 -37.039999 -1.5182952e-10 160.18662 + 47 0 -37.039999 0 -37.039999 4.962909e-10 160.18662 + 48 0 -37.039999 0 -37.039999 6.1048003e-10 160.18662 + 49 0 -37.039999 0 -37.039999 -1.9118372e-10 160.18662 + 50 0 -37.039999 0 -37.039999 -7.6469627e-10 160.18662 + 51 0 -37.039999 0 -37.039999 3.4264137e-10 160.18662 + 52 0 -37.039999 0 -37.039999 -4.9849368e-10 160.18662 + 53 0 -37.039999 0 -37.039999 -6.8957981e-10 160.18662 + 54 0 -37.039999 0 -37.039999 5.3519843e-10 160.18662 + 55 0 -37.039999 0 -37.039999 5.344042e-10 160.18662 + 56 0 -37.039999 0 -37.039999 -4.592235e-10 160.18662 + 57 0 -37.039999 0 -37.039999 -4.592235e-10 160.18662 + 58 0 -37.039999 0 -37.039999 4.9567537e-10 160.18662 + 59 0 -37.039999 0 -37.039999 6.1080891e-10 160.18662 + 60 0 -37.039999 0 -37.039999 -3.810327e-10 160.18662 + 61 0 -37.039999 0 -37.039999 -5.3319564e-10 160.18662 + 62 0 -37.039999 0 -37.039999 6.4849268e-10 160.18662 + 63 0 -37.039999 0 -37.039999 -5.7157083e-10 160.18662 + 64 0 -37.039999 0 -37.039999 2.2787674e-10 160.18662 + 65 0 -37.039999 0 -37.039999 6.1038737e-10 160.18662 + 66 0 -37.039999 0 -37.039999 -4.5631345e-10 160.18662 + 67 0 -37.039999 0 -37.039999 -4.5741481e-10 160.18662 + 68 0 -37.039999 0 -37.039999 1.5118168e-10 160.18662 + 69 0 -37.039999 0 -37.039999 6.1050529e-10 160.18662 + 70 0 -37.039999 0 -37.039999 1.5333149e-10 160.18662 + 71 0 -37.039999 0 -37.039999 -4.19097e-10 160.18662 + 72 0 -37.039999 0 -37.039999 -3.4321814e-10 160.18662 + 73 0 -37.039999 0 -37.039999 3.8344667e-10 160.18662 + 74 0 -37.039999 0 -37.039999 3.8602003e-11 160.18662 + 75 0 -37.039999 0 -37.039999 -2.669362e-10 160.18662 + 76 0 -37.039999 0 -37.039999 -3.838145e-11 160.18662 + 77 0 -37.039999 0 -37.039999 5.732389e-10 160.18662 + 78 0 -37.039999 0 -37.039999 -4.9653059e-10 160.18662 + 79 0 -37.039999 0 -37.039999 -5.3360999e-10 160.18662 + 80 0 -37.039999 0 -37.039999 4.5838144e-10 160.18662 + 81 0 -37.039999 0 -37.039999 -3.4451549e-10 160.18662 + 82 0 -37.039999 0 -37.039999 -2.6862907e-10 160.18662 + 83 0 -37.039999 0 -37.039999 1.1472676e-10 160.18662 + 84 0 -37.039999 0 -37.039999 3.0518717e-10 160.18662 + 85 0 -37.039999 0 -37.039999 3.7939474e-11 160.18662 + 86 0 -37.039999 0 -37.039999 -4.9689102e-10 160.18662 + 87 0 -37.039999 0 -37.039999 -5.3507453e-10 160.18662 + 88 0 -37.039999 0 -37.039999 4.2021773e-10 160.18662 + 89 0 -37.039999 0 -37.039999 6.8730619e-10 160.18662 + 90 0 -37.039999 0 -37.039999 -2.2876438e-10 160.18662 + 91 0 -37.039999 0 -37.039999 -3.8108085e-10 160.18662 + 92 0 -37.039999 0 -37.039999 -4.5672754e-10 160.18662 + 93 0 -37.039999 0 -37.039999 1.4359492e-12 160.18662 + 94 0 -37.039999 0 -37.039999 4.2011352e-10 160.18662 + 95 0 -37.039999 0 -37.039999 3.4393145e-10 160.18662 + 96 0 -37.039999 0 -37.039999 7.6644047e-11 160.18662 + 97 0 -37.039999 0 -37.039999 -3.4233941e-10 160.18662 + 98 0 -37.039999 0 -37.039999 -2.6662425e-10 160.18662 + 99 0 -37.039999 0 -37.039999 -7.4713838e-11 160.18662 + 100 0 -37.039999 0 -37.039999 7.8066152e-11 160.18662 + 101 0 -37.039999 0 -37.039999 -7.4170309e-11 160.18662 + 102 0 -37.039999 0 -37.039999 -7.5142443e-11 160.18662 + 103 0 -37.039999 0 -37.039999 3.0502161e-10 160.18662 + 104 0 -37.039999 0 -37.039999 3.9230151e-11 160.18662 + 105 0 -37.039999 0 -37.039999 -7.4715832e-11 160.18662 + 106 0 -37.039999 0 -37.039999 1.1617675e-12 160.18662 + 107 0 -37.039999 0 -37.039999 1.1520779e-10 160.18662 + 108 0 -37.039999 0 -37.039999 -5.7131409e-10 160.18662 + 109 0 -37.039999 0 -37.039999 4.2063857e-10 160.18662 + 110 0 -37.039999 0 -37.039999 3.8016176e-10 160.18662 + 111 0 -37.039999 0 -37.039999 -2.2771719e-10 160.18662 + 112 0 -37.039999 0 -37.039999 -3.8119192e-10 160.18662 + 113 0 -37.039999 0 -37.039999 2.6660289e-10 160.18662 + 114 0 -37.039999 0 -37.039999 1.9137526e-10 160.18662 + 115 0 -37.039999 0 -37.039999 2.2828831e-10 160.18662 + 116 0 -37.039999 0 -37.039999 1.0410212e-12 160.18662 + 117 0 -37.039999 0 -37.039999 -1.1399254e-10 160.18662 + 118 0 -37.039999 0 -37.039999 7.7368615e-11 160.18662 + 119 0 -37.039999 0 -37.039999 3.989204e-11 160.18662 + 120 0 -37.039999 0 -37.039999 -2.2892627e-10 160.18662 + 121 0 -37.039999 0 -37.039999 7.9698584e-13 160.18662 + 122 0 -37.039999 0 -37.039999 -1.5278451e-10 160.18662 + 123 0 -37.039999 0 -37.039999 1.0497785e-12 160.18662 + 124 0 -37.039999 0 -37.039999 7.7220313e-11 160.18662 + 125 0 -37.039999 0 -37.039999 3.9395875e-11 160.18662 + 126 0 -37.039999 0 -37.039999 -1.1294719e-10 160.18662 + 127 0 -37.039999 0 -37.039999 -1.8868772e-10 160.18662 + 128 0 -37.039999 0 -37.039999 1.4969987e-12 160.18662 + 129 0 -37.039999 0 -37.039999 7.8089994e-11 160.18662 + 130 0 -37.039999 0 -37.039999 -7.4877041e-11 160.18662 + 131 0 -37.039999 0 -37.039999 -3.6441306e-11 160.18662 + 132 0 -37.039999 0 -37.039999 6.8914635e-13 160.18662 + 133 0 -37.039999 0 -37.039999 -7.4989693e-11 160.18662 + 134 0 -37.039999 0 -37.039999 3.2729915e-13 160.18662 + 135 0 -37.039999 0 -37.039999 -3.6247729e-11 160.18662 + 136 0 -37.039999 0 -37.039999 3.0546791e-10 160.18662 + 137 0 -37.039999 0 -37.039999 1.9018793e-10 160.18662 + 138 0 -37.039999 0 -37.039999 -3.7888564e-11 160.18662 + 139 0 -37.039999 0 -37.039999 7.6022826e-11 160.18662 + 140 0 -37.039999 0 -37.039999 -5.3374735e-10 160.18662 + 141 0 -37.039999 0 -37.039999 -5.3379628e-10 160.18662 + 142 0 -37.039999 0 -37.039999 5.3496604e-10 160.18662 + 143 0 -37.039999 0 -37.039999 5.7303445e-10 160.18662 + 144 0 -37.039999 0 -37.039999 1.1455065e-10 160.18662 + 145 0 -37.039999 0 -37.039999 -1.0705497e-09 160.18662 + 146 0 -37.039999 0 -37.039999 -1.0692533e-09 160.18662 + 147 0 -37.039999 0 -37.039999 1.1465881e-10 160.18662 + 148 0 -37.039999 0 -37.039999 -1.2509957e-12 160.18662 + 149 0 -37.039999 0 -37.039999 2.2897367e-10 160.18662 + 150 0 -37.039999 0 -37.039999 -3.8557307e-11 160.18662 + 151 0 -37.039999 0 -37.039999 -1.8851574e-10 160.18662 + 152 0 -37.039999 0 -37.039999 3.0536076e-10 160.18662 + 153 0 -37.039999 0 -37.039999 4.1978479e-10 160.18662 + 154 0 -37.039999 0 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160.18662 + 9825 0 -37.039999 0 -37.039999 4.2071864e-10 160.18662 + 9826 0 -37.039999 0 -37.039999 6.1147149e-10 160.18662 + 9827 0 -37.039999 0 -37.039999 -2.6723406e-10 160.18662 + 9828 0 -37.039999 0 -37.039999 1.9118085e-10 160.18662 + 9829 0 -37.039999 0 -37.039999 -1.5568605e-13 160.18662 + 9830 0 -37.039999 0 -37.039999 -3.4264165e-10 160.18662 + 9831 0 -37.039999 0 -37.039999 3.4270989e-10 160.18662 + 9832 0 -37.039999 0 -37.039999 4.1926889e-10 160.18662 + 9833 0 -37.039999 0 -37.039999 -3.4319038e-10 160.18662 + 9834 0 -37.039999 0 -37.039999 -3.8180833e-11 160.18662 + 9835 0 -37.039999 0 -37.039999 1.1522574e-10 160.18662 + 9836 0 -37.039999 0 -37.039999 -4.20177e-10 160.18662 + 9837 0 -37.039999 0 -37.039999 -5.7328023e-10 160.18662 + 9838 0 -37.039999 0 -37.039999 3.4327646e-10 160.18662 + 9839 0 -37.039999 0 -37.039999 5.7299818e-10 160.18662 + 9840 0 -37.039999 0 -37.039999 1.1389479e-10 160.18662 + 9841 0 -37.039999 0 -37.039999 -3.6593852e-11 160.18662 + 9842 0 -37.039999 0 -37.039999 1.3857892e-12 160.18662 + 9843 0 -37.039999 0 -37.039999 7.8109068e-11 160.18662 + 9844 0 -37.039999 0 -37.039999 -7.4557695e-11 160.18662 + 9845 0 -37.039999 0 -37.039999 -1.1293226e-10 160.18662 + 9846 0 -37.039999 0 -37.039999 7.7891876e-11 160.18662 + 9847 0 -37.039999 0 -37.039999 1.5959203e-12 160.18662 + 9848 0 -37.039999 0 -37.039999 2.6750888e-10 160.18662 + 9849 0 -37.039999 0 -37.039999 2.2903803e-10 160.18662 + 9850 0 -37.039999 0 -37.039999 1.5299246e-10 160.18662 + 9851 0 -37.039999 0 -37.039999 -3.0585473e-10 160.18662 + 9852 0 -37.039999 0 -37.039999 5.3332443e-10 160.18662 + 9853 0 -37.039999 0 -37.039999 6.1170069e-10 160.18662 + 9854 0 -37.039999 0 -37.039999 -1.1400339e-10 160.18662 + 9855 0 -37.039999 0 -37.039999 1.9107203e-10 160.18662 + 9856 0 -37.039999 0 -37.039999 1.1539147e-10 160.18662 + 9857 0 -37.039999 0 -37.039999 1.5232704e-10 160.18662 + 9858 0 -37.039999 0 -37.039999 -4.5825183e-10 160.18662 + 9859 0 -37.039999 0 -37.039999 4.2025485e-10 160.18662 + 9860 0 -37.039999 0 -37.039999 3.0479497e-10 160.18662 + 9861 0 -37.039999 0 -37.039999 3.8486804e-11 160.18662 + 9862 0 -37.039999 0 -37.039999 -3.8220142e-10 160.18662 + 9863 0 -37.039999 0 -37.039999 4.9587881e-10 160.18662 + 9864 0 -37.039999 0 -37.039999 5.3419739e-10 160.18662 + 9865 0 -37.039999 0 -37.039999 -2.6699273e-10 160.18662 + 9866 0 -37.039999 0 -37.039999 -5.3498372e-10 160.18662 + 9867 0 -37.039999 0 -37.039999 6.4811091e-10 160.18662 + 9868 0 -37.039999 0 -37.039999 7.2471145e-10 160.18662 + 9869 0 -37.039999 0 -37.039999 -5.7328906e-10 160.18662 + 9870 0 -37.039999 0 -37.039999 3.4395406e-10 160.18662 + 9871 0 -37.039999 0 -37.039999 4.5756515e-10 160.18662 + 9872 0 -37.039999 0 -37.039999 5.337283e-10 160.18662 + 9873 0 -37.039999 0 -37.039999 -4.1883713e-10 160.18662 + 9874 0 -37.039999 0 -37.039999 6.0946853e-10 160.18662 + 9875 0 -37.039999 0 -37.039999 -4.5815153e-10 160.18662 + 9876 0 -37.039999 0 -37.039999 2.6716092e-10 160.18662 + 9877 0 -37.039999 0 -37.039999 3.4294407e-10 160.18662 + 9878 0 -37.039999 0 -37.039999 -5.3359733e-10 160.18662 + 9879 0 -37.039999 0 -37.039999 6.0925749e-10 160.18662 + 9880 0 -37.039999 0 -37.039999 -5.3359733e-10 160.18662 + 9881 0 -37.039999 0 -37.039999 6.0925749e-10 160.18662 + 9882 0 -37.039999 0 -37.039999 -5.3370825e-10 160.18662 + 9883 0 -37.039999 0 -37.039999 6.0925749e-10 160.18662 + 9884 0 -37.039999 0 -37.039999 -5.3367271e-10 160.18662 + 9885 0 -37.039999 0 -37.039999 8.0101674e-10 160.18662 + 9886 0 -37.039999 0 -37.039999 -5.7177454e-10 160.18662 + 9887 0 -37.039999 0 -37.039999 -3.841742e-11 160.18662 + 9888 0 -37.039999 0 -37.039999 9.545356e-10 160.18662 + 9889 0 -37.039999 0 -37.039999 1.1823633e-09 160.18662 + 9890 0 -37.039999 0 -37.039999 1.5246046e-10 160.18662 + 9891 0 -37.039999 0 -37.039999 -5.3542356e-10 160.18662 + 9892 0 -37.039999 0 -37.039999 -9.5508021e-10 160.18662 + 9893 0 -37.039999 0 -37.039999 3.8162708e-10 160.18662 + 9894 0 -37.039999 0 -37.039999 3.0573331e-10 160.18662 + 9895 0 -37.039999 0 -37.039999 -3.821356e-10 160.18662 + 9896 0 -37.039999 0 -37.039999 8.0015554e-10 160.18662 + 9897 0 -37.039999 0 -37.039999 1.143891e-09 160.18662 + 9898 0 -37.039999 0 -37.039999 -6.5082629e-10 160.18662 + 9899 0 -37.039999 0 -37.039999 -1.184523e-09 160.18662 + 9900 0 -37.039999 0 -37.039999 -1.1506245e-10 160.18662 + 9901 0 -37.039999 0 -37.039999 1.9171127e-10 160.18662 + 9902 0 -37.039999 0 -37.039999 1.1417789e-10 160.18662 + 9903 0 -37.039999 0 -37.039999 -3.0521317e-10 160.18662 + 9904 0 -37.039999 0 -37.039999 -4.9673728e-10 160.18662 + 9905 0 -37.039999 0 -37.039999 4.9470372e-10 160.18662 + 9906 0 -37.039999 0 -37.039999 5.7312101e-10 160.18662 + 9907 0 -37.039999 0 -37.039999 -8.6505428e-13 160.18662 + 9908 0 -37.039999 0 -37.039999 -1.5230572e-10 160.18662 + 9909 0 -37.039999 0 -37.039999 2.2913715e-10 160.18662 + 9910 0 -37.039999 0 -37.039999 3.0627423e-10 160.18662 + 9911 0 -37.039999 0 -37.039999 -3.4270797e-10 160.18662 + 9912 0 -37.039999 0 -37.039999 3.4352405e-10 160.18662 + 9913 0 -37.039999 0 -37.039999 3.4352405e-10 160.18662 + 9914 0 -37.039999 0 -37.039999 -2.6738837e-10 160.18662 + 9915 0 -37.039999 0 -37.039999 2.2865463e-10 160.18662 + 9916 0 -37.039999 0 -37.039999 2.2924137e-10 160.18662 + 9917 0 -37.039999 0 -37.039999 6.0828967e-13 160.18662 + 9918 0 -37.039999 0 -37.039999 -3.049977e-10 160.18662 + 9919 0 -37.039999 0 -37.039999 -3.8895816e-11 160.18662 + 9920 0 -37.039999 0 -37.039999 -7.5761028e-11 160.18662 + 9921 0 -37.039999 0 -37.039999 3.052567e-10 160.18662 + 9922 0 -37.039999 0 -37.039999 1.155309e-10 160.18662 + 9923 0 -37.039999 0 -37.039999 -3.7864146e-11 160.18662 + 9924 0 -37.039999 0 -37.039999 -3.0365512e-10 160.18662 + 9925 0 -37.039999 0 -37.039999 -3.0455328e-10 160.18662 + 9926 0 -37.039999 0 -37.039999 -1.8914741e-10 160.18662 + 9927 0 -37.039999 0 -37.039999 -1.8972954e-10 160.18662 + 9928 0 -37.039999 0 -37.039999 5.7265208e-10 160.18662 + 9929 0 -37.039999 0 -37.039999 -5.7343119e-10 160.18662 + 9930 0 -37.039999 0 -37.039999 6.4773111e-10 160.18662 + 9931 0 -37.039999 0 -37.039999 -4.9671452e-10 160.18662 + 9932 0 -37.039999 0 -37.039999 4.9540543e-10 160.18662 + 9933 0 -37.039999 0 -37.039999 4.9539697e-10 160.18662 + 9934 0 -37.039999 0 -37.039999 -3.4347236e-10 160.18662 + 9935 0 -37.039999 0 -37.039999 -3.4514128e-10 160.18662 + 9936 0 -37.039999 0 -37.039999 5.7277773e-10 160.18662 + 9937 0 -37.039999 0 -37.039999 4.5820606e-10 160.18662 + 9938 0 -37.039999 0 -37.039999 -6.4937991e-10 160.18662 + 9939 0 -37.039999 0 -37.039999 -5.3566476e-10 160.18662 + 9940 0 -37.039999 0 -37.039999 6.4855815e-10 160.18662 + 9941 0 -37.039999 0 -37.039999 -4.2145548e-10 160.18662 + 9942 0 -37.039999 0 -37.039999 -8.7784712e-10 160.18662 + 9943 0 -37.039999 0 -37.039999 1.9029583e-10 160.18662 + 9944 0 -37.039999 0 -37.039999 1.5286217e-10 160.18662 + 9945 0 -37.039999 0 -37.039999 -5.3281493e-10 160.18662 + 9946 0 -37.039999 0 -37.039999 -4.5622931e-10 160.18662 + 9947 0 -37.039999 0 -37.039999 -4.9639951e-10 160.18662 + 9948 0 -37.039999 0 -37.039999 5.3495586e-10 160.18662 + 9949 0 -37.039999 0 -37.039999 -4.9639951e-10 160.18662 + 9950 0 -37.039999 0 -37.039999 6.1072086e-10 160.18662 + 9951 0 -37.039999 0 -37.039999 -5.7291066e-10 160.18662 + 9952 0 -37.039999 0 -37.039999 6.1072086e-10 160.18662 + 9953 0 -37.039999 0 -37.039999 -5.3451734e-10 160.18662 + 9954 0 -37.039999 0 -37.039999 5.3451156e-10 160.18662 + 9955 0 -37.039999 0 -37.039999 -4.9627968e-10 160.18662 + 9956 0 -37.039999 0 -37.039999 5.3451156e-10 160.18662 + 9957 0 -37.039999 0 -37.039999 -3.4315581e-10 160.18662 + 9958 0 -37.039999 0 -37.039999 -1.1375268e-10 160.18662 + 9959 0 -37.039999 0 -37.039999 1.449475e-12 160.18662 + 9960 0 -37.039999 0 -37.039999 1.0917772e-12 160.18662 + 9961 0 -37.039999 0 -37.039999 2.3021075e-10 160.18662 + 9962 0 -37.039999 0 -37.039999 2.3010768e-10 160.18662 + 9963 0 -37.039999 0 -37.039999 -3.0558861e-10 160.18662 + 9964 0 -37.039999 0 -37.039999 6.8663486e-10 160.18662 + 9965 0 -37.039999 0 -37.039999 1.1072345e-09 160.18662 + 9966 0 -37.039999 0 -37.039999 1.1495768e-10 160.18662 + 9967 0 -37.039999 0 -37.039999 -4.9658332e-10 160.18662 + 9968 0 -37.039999 0 -37.039999 -5.3556345e-10 160.18662 + 9969 0 -37.039999 0 -37.039999 6.8708588e-10 160.18662 + 9970 0 -37.039999 0 -37.039999 -4.2084767e-10 160.18662 + 9971 0 -37.039999 0 -37.039999 -4.2063662e-10 160.18662 + 9972 0 -37.039999 0 -37.039999 2.6729497e-10 160.18662 + 9973 0 -37.039999 0 -37.039999 8.4002573e-10 160.18662 + 9974 0 -37.039999 0 -37.039999 -2.3016276e-10 160.18662 + 9975 0 -37.039999 0 -37.039999 -1.5351499e-10 160.18662 + 9976 0 -37.039999 0 -37.039999 4.9606484e-10 160.18662 + 9977 0 -37.039999 0 -37.039999 1.9180748e-10 160.18662 + 9978 0 -37.039999 0 -37.039999 -1.9144332e-10 160.18662 + 9979 0 -37.039999 0 -37.039999 -2.6701265e-10 160.18662 + 9980 0 -37.039999 0 -37.039999 4.2060264e-10 160.18662 + 9981 0 -37.039999 0 -37.039999 8.0177047e-10 160.18662 + 9982 0 -37.039999 0 -37.039999 -1.5233816e-10 160.18662 + 9983 0 -37.039999 0 -37.039999 -3.053057e-10 160.18662 + 9984 0 -37.039999 0 -37.039999 4.3389674e-13 160.18662 + 9985 0 -37.039999 0 -37.039999 7.2394514e-10 160.18662 + 9986 0 -37.039999 0 -37.039999 6.4988998e-10 160.18662 + 9987 0 -37.039999 0 -37.039999 7.6909837e-11 160.18662 + 9988 0 -37.039999 0 -37.039999 -1.1084821e-09 160.18662 + 9989 0 -37.039999 0 -37.039999 -1.224561e-09 160.18662 + 9990 0 -37.039999 0 -37.039999 4.9653808e-10 160.18662 + 9991 0 -37.039999 0 -37.039999 6.4875657e-10 160.18662 + 9992 0 -37.039999 0 -37.039999 -3.8268848e-10 160.18662 + 9993 0 -37.039999 0 -37.039999 -6.8735249e-10 160.18662 + 9994 0 -37.039999 0 -37.039999 3.6773141e-11 160.18662 + 9995 0 -37.039999 0 -37.039999 6.8755037e-10 160.18662 + 9996 0 -37.039999 0 -37.039999 5.34258e-10 160.18662 + 9997 0 -37.039999 0 -37.039999 -2.2950669e-10 160.18662 + 9998 0 -37.039999 0 -37.039999 -2.2934342e-10 160.18662 + 9999 0 -37.039999 0 -37.039999 5.349295e-10 160.18662 + 10000 0 -37.039999 0 -37.039999 4.1936348e-10 160.18662 +Loop time of 1.41021 on 1 procs for 10000 steps with 8 atoms + +97.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -37.0399844020227 -37.0399991134996 -37.0399991134996 + Force two-norm initial, final = 0.097615725 8.9871009e-14 + Force max component initial, final = 0.056358465 6.0455736e-14 + Final line search alpha, max atom move = 1 6.0455736e-14 + Iterations, force evaluations = 10000 19999 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 85.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 2.14 +Output | 0.062376 | 0.062376 | 0.062376 | 0.0 | 4.42 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1188 | | | 8.42 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -37.039999 0 -37.039999 4.192055e-10 160.18662 +Loop time of 5.32e-07 on 1 procs for 0 steps with 8 atoms + +188.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.32e-07 | | |100.00 + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 184 ave 184 max 184 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 368 ave 368 max 368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988918745 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.0233273617701 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.43094508649583 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 new file mode 100644 index 0000000000..de3c137e49 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si dc phase + +units metal +boundary p p p + +atom_style atomic +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in orthogonal box = (0 0 0) to (5.43 5.43 5.43) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.854 | 4.854 | 4.854 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -37.039984 0 -37.039984 563.98821 160.10301 + 1 0 -37.039996 0 -37.039996 239.83776 160.15104 + 2 0 -37.039999 0 -37.039999 -0.016271308 160.18662 + 3 0 -37.039999 0 -37.039999 -6.9259589e-08 160.18662 + 4 0 -37.039999 0 -37.039999 -1.1280581e-10 160.18662 + 5 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 6 0 -37.039999 0 -37.039999 -3.6428172e-11 160.18662 + 7 0 -37.039999 0 -37.039999 -7.4503225e-11 160.18662 + 8 0 -37.039999 0 -37.039999 8.0104998e-10 160.18662 + 9 0 -37.039999 0 -37.039999 -5.7309202e-10 160.18662 + 10 0 -37.039999 0 -37.039999 1.8959357e-10 160.18662 + 11 0 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-37.039999 0 -37.039999 3.8255634e-10 160.18662 + 9913 0 -37.039999 0 -37.039999 -7.4948866e-11 160.18662 + 9914 0 -37.039999 0 -37.039999 -7.4939489e-11 160.18662 + 9915 0 -37.039999 0 -37.039999 -1.5121761e-10 160.18662 + 9916 0 -37.039999 0 -37.039999 -3.806536e-11 160.18662 + 9917 0 -37.039999 0 -37.039999 4.2018766e-10 160.18662 + 9918 0 -37.039999 0 -37.039999 3.0580699e-10 160.18662 + 9919 0 -37.039999 0 -37.039999 1.5359114e-10 160.18662 + 9920 0 -37.039999 0 -37.039999 1.5347099e-10 160.18662 + 9921 0 -37.039999 0 -37.039999 -1.9054001e-10 160.18662 + 9922 0 -37.039999 0 -37.039999 1.1734592e-12 160.18662 + 9923 0 -37.039999 0 -37.039999 3.9437575e-11 160.18662 + 9924 0 -37.039999 0 -37.039999 -3.6108987e-11 160.18662 + 9925 0 -37.039999 0 -37.039999 3.9409882e-11 160.18662 + 9926 0 -37.039999 0 -37.039999 -7.4015405e-11 160.18662 + 9927 0 -37.039999 0 -37.039999 -3.6864641e-11 160.18662 + 9928 0 -37.039999 0 -37.039999 4.1923212e-10 160.18662 + 9929 0 -37.039999 0 -37.039999 -3.0557972e-10 160.18662 + 9930 0 -37.039999 0 -37.039999 3.443919e-10 160.18662 + 9931 0 -37.039999 0 -37.039999 1.5310552e-10 160.18662 + 9932 0 -37.039999 0 -37.039999 -2.6650037e-10 160.18662 + 9933 0 -37.039999 0 -37.039999 -3.0414173e-10 160.18662 + 9934 0 -37.039999 0 -37.039999 -3.0543722e-10 160.18662 + 9935 0 -37.039999 0 -37.039999 1.9139178e-10 160.18662 + 9936 0 -37.039999 0 -37.039999 -3.0500554e-10 160.18662 + 9937 0 -37.039999 0 -37.039999 -1.9065594e-10 160.18662 + 9938 0 -37.039999 0 -37.039999 -1.5221028e-10 160.18662 + 9939 0 -37.039999 0 -37.039999 2.6776406e-10 160.18662 + 9940 0 -37.039999 0 -37.039999 1.5339078e-10 160.18662 + 9941 0 -37.039999 0 -37.039999 -1.9006335e-10 160.18662 + 9942 0 -37.039999 0 -37.039999 1.9125391e-10 160.18662 + 9943 0 -37.039999 0 -37.039999 1.9094825e-10 160.18662 + 9944 0 -37.039999 0 -37.039999 -4.9722689e-10 160.18662 + 9945 0 -37.039999 0 -37.039999 -4.9712983e-10 160.18662 + 9946 0 -37.039999 0 -37.039999 4.1859302e-10 160.18662 + 9947 0 -37.039999 0 -37.039999 4.1880564e-10 160.18662 + 9948 0 -37.039999 0 -37.039999 -4.9701735e-10 160.18662 + 9949 0 -37.039999 0 -37.039999 -3.7942495e-10 160.18662 + 9950 0 -37.039999 0 -37.039999 -1.9048197e-10 160.18662 + 9951 0 -37.039999 0 -37.039999 1.5439263e-12 160.18662 + 9952 0 -37.039999 0 -37.039999 -2.2839029e-10 160.18662 + 9953 0 -37.039999 0 -37.039999 3.9852654e-11 160.18662 + 9954 0 -37.039999 0 -37.039999 7.6599827e-11 160.18662 + 9955 0 -37.039999 0 -37.039999 7.6803399e-11 160.18662 + 9956 0 -37.039999 0 -37.039999 -3.8104691e-10 160.18662 + 9957 0 -37.039999 0 -37.039999 -3.044696e-10 160.18662 + 9958 0 -37.039999 0 -37.039999 1.5379394e-10 160.18662 + 9959 0 -37.039999 0 -37.039999 -7.4464321e-11 160.18662 + 9960 0 -37.039999 0 -37.039999 -1.5026838e-10 160.18662 + 9961 0 -37.039999 0 -37.039999 1.9399318e-12 160.18662 + 9962 0 -37.039999 0 -37.039999 6.4830972e-10 160.18662 + 9963 0 -37.039999 0 -37.039999 -5.3408119e-10 160.18662 + 9964 0 -37.039999 0 -37.039999 6.1014081e-10 160.18662 + 9965 0 -37.039999 0 -37.039999 -6.4919625e-10 160.18662 + 9966 0 -37.039999 0 -37.039999 -6.4919625e-10 160.18662 + 9967 0 -37.039999 0 -37.039999 3.8072433e-10 160.18662 + 9968 0 -37.039999 0 -37.039999 9.5558024e-10 160.18662 + 9969 0 -37.039999 0 -37.039999 3.7666574e-11 160.18662 + 9970 0 -37.039999 0 -37.039999 -6.8815495e-10 160.18662 + 9971 0 -37.039999 0 -37.039999 -4.9796152e-10 160.18662 + 9972 0 -37.039999 0 -37.039999 1.905376e-10 160.18662 + 9973 0 -37.039999 0 -37.039999 -3.4248954e-10 160.18662 + 9974 0 -37.039999 0 -37.039999 -2.2781599e-10 160.18662 + 9975 0 -37.039999 0 -37.039999 5.3427199e-10 160.18662 + 9976 0 -37.039999 0 -37.039999 -4.9709273e-10 160.18662 + 9977 0 -37.039999 0 -37.039999 6.4763047e-10 160.18662 + 9978 0 -37.039999 0 -37.039999 6.4763047e-10 160.18662 + 9979 0 -37.039999 0 -37.039999 -3.8212808e-10 160.18662 + 9980 0 -37.039999 0 -37.039999 -8.7790884e-10 160.18662 + 9981 0 -37.039999 0 -37.039999 7.7046197e-11 160.18662 + 9982 0 -37.039999 0 -37.039999 3.4368579e-10 160.18662 + 9983 0 -37.039999 0 -37.039999 -6.0983172e-10 160.18662 + 9984 0 -37.039999 0 -37.039999 1.1592e-10 160.18662 + 9985 0 -37.039999 0 -37.039999 8.7845658e-10 160.18662 + 9986 0 -37.039999 0 -37.039999 5.7262696e-10 160.18662 + 9987 0 -37.039999 0 -37.039999 -1.5181735e-10 160.18662 + 9988 0 -37.039999 0 -37.039999 -4.5921841e-10 160.18662 + 9989 0 -37.039999 0 -37.039999 -3.9147304e-11 160.18662 + 9990 0 -37.039999 0 -37.039999 4.2038969e-10 160.18662 + 9991 0 -37.039999 0 -37.039999 2.2781133e-10 160.18662 + 9992 0 -37.039999 0 -37.039999 -6.1112411e-10 160.18662 + 9993 0 -37.039999 0 -37.039999 -9.9309419e-10 160.18662 + 9994 0 -37.039999 0 -37.039999 -7.5413694e-11 160.18662 + 9995 0 -37.039999 0 -37.039999 4.5785173e-10 160.18662 + 9996 0 -37.039999 0 -37.039999 5.3530437e-10 160.18662 + 9997 0 -37.039999 0 -37.039999 -7.6372505e-10 160.18662 + 9998 0 -37.039999 0 -37.039999 4.9479496e-10 160.18662 + 9999 0 -37.039999 0 -37.039999 8.3908505e-10 160.18662 + 10000 0 -37.039999 0 -37.039999 -3.0599622e-10 160.18662 +Loop time of 1.03759 on 4 procs for 10000 steps with 8 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -37.0399844020227 -37.0399991134996 -37.0399991134996 + Force two-norm initial, final = 0.097615725 8.8447233e-14 + Force max component initial, final = 0.056358465 3.2597809e-14 + Final line search alpha, max atom move = 1 3.2597809e-14 + Iterations, force evaluations = 10000 19999 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.44823 | 0.45046 | 0.45413 | 0.3 | 43.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.20218 | 0.20534 | 0.20767 | 0.4 | 19.79 +Output | 0.083459 | 0.089103 | 0.10315 | 2.7 | 8.59 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2927 | | | 28.21 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 46 max 46 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (8*vol/atoms)^0.333333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -37.039999 0 -37.039999 -2.6824491e-10 160.18662 +Loop time of 2.371e-06 on 4 procs for 0 steps with 8 atoms + +126.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.371e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 199 ave 199 max 199 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 46 ave 48 max 44 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +FullNghs: 92 ave 92 max 92 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 368 +Ave neighs/atom = 46 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.62999988918745 eV/atom +print "Reference cohesive energy: -4.63 eV/atom" +Reference cohesive energy: -4.63 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 20.0233273617701 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 5.43094508649583 A +print "Reference lattice constant 5.431 A" +Reference lattice constant 5.431 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 dc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 new file mode 100644 index 0000000000..1888ab474f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 @@ -0,0 +1,304 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Si lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic + + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 5 0 5 0 5 +boundary p p p + +create_box 1 box +Created orthogonal box = (0 0 0) to (27.155 27.155 27.155) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155) + create_atoms CPU = 0.000 seconds + + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.4 + ghost atom cutoff = 5.4 + binsize = 2.7, bins = 11 11 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.882 | 3.882 | 3.882 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759 + 10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715 + 20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464 + 30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631 + 40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636 + 50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062 + 60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201 + 70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944 + 80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700 + 90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224 + 100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062 + 110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462 + 120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623 + 130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439 + 140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328 + 150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275 + 160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610 + 170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172 + 180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154 + 190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060 + 200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205 + 210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405 + 220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515 + 230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173 + 240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776 + 250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594 + 260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310 + 270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037 + 280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092 + 290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468 + 300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013 + 310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142 + 320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620 + 330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963 + 340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019 + 350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304 + 360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941 + 370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873 + 380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792 + 390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249 + 400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606683 + 410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537 + 420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990 + 430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994 + 440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851 + 450 20023.93474888 -4591.14065042 1792.33232906 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2129.50862093 1891.59140452 -174.84268771 + 1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826 + 1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220 + 1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930 + 1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846 + 1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367 + 1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280 + 1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196 + 1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918 + 1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288 + 1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667 + 1760 20023.93474888 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20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592395 + 1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723 + 1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581 + 1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215 + 1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764 + 1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183 + 1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069 + 1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649 + 1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558 + 1960 20023.93474888 -4591.10959346 1829.95888178 1759.19881131 1818.96147638 140.43862743 + 1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705 + 1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582 + 1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137 + 2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322 +Loop time of 14.4074 on 1 procs for 2000 steps with 1000 atoms + +Performance: 23.988 ns/day, 1.001 hours/ns, 138.817 timesteps/s, 138.817 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.354 | 14.354 | 14.354 | 0.0 | 99.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.12 +Output | 0.0050332 | 0.0050332 | 0.0050332 | 0.0 | 0.03 +Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.15 +Other | | 0.009614 | | | 0.07 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1470 ave 1470 max 1470 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14000 ave 14000 max 14000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 28000 ave 28000 max 28000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28000 +Ave neighs/atom = 28 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 new file mode 100644 index 0000000000..0b38bb676e --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 @@ -0,0 +1,304 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Si lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +units metal +atom_style atomic + + +atom_style atomic +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 5 0 5 0 5 +boundary p p p + +create_box 1 box +Created orthogonal box = (0 0 0) to (27.155 27.155 27.155) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155) + create_atoms CPU = 0.000 seconds + + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.4 + ghost atom cutoff = 5.4 + binsize = 2.7, bins = 11 11 11 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.844 | 3.844 | 3.844 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759 + 10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 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2129.50862093 1891.59140452 -174.84268771 + 1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826 + 1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220 + 1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930 + 1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846 + 1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367 + 1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280 + 1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196 + 1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918 + 1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288 + 1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667 + 1760 20023.93474888 -4591.14007689 1883.09481847 1852.22751222 1980.94397520 -186.99017028 + 1770 20023.93474888 -4591.12640655 1894.21954462 1854.80842095 1863.10559976 245.84910078 + 1780 20023.93474888 -4591.12667944 1783.63681589 1763.81183224 1762.03364824 -313.41414175 + 1790 20023.93474888 -4591.13111090 1787.61153134 1881.28039744 1851.63506346 105.01216221 + 1800 20023.93474888 -4591.12970750 1803.03035944 1787.16231095 1760.00551047 314.84058979 + 1810 20023.93474888 -4591.12225161 1812.82894513 1745.83085735 1834.29341515 -340.09732132 + 1820 20023.93474888 -4591.13716194 1775.41292525 1771.18484944 1813.93798001 70.81021199 + 1830 20023.93474888 -4591.12268274 1837.06086954 1854.30962384 1844.39144552 145.53217438 + 1840 20023.93474888 -4591.12375023 1837.54812558 1877.01563366 1835.09263974 -272.38620552 + 1850 20023.93474888 -4591.14592434 1799.83851836 1722.86830853 1788.44737857 224.62763516 + 1860 20023.93474888 -4591.11203857 1905.18247850 1950.95536684 1931.86453236 -124.44793867 + 1870 20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592396 + 1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723 + 1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581 + 1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215 + 1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764 + 1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183 + 1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069 + 1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649 + 1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558 + 1960 20023.93474888 -4591.10959346 1829.95888177 1759.19881131 1818.96147637 140.43862743 + 1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705 + 1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582 + 1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137 + 2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322 +Loop time of 3.74224 on 4 procs for 2000 steps with 1000 atoms + +Performance: 92.351 ns/day, 0.260 hours/ns, 534.439 timesteps/s, 534.439 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6818 | 3.6824 | 3.683 | 0.0 | 98.40 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.035276 | 0.035759 | 0.036375 | 0.2 | 0.96 +Output | 0.0048602 | 0.0051628 | 0.0059413 | 0.6 | 0.14 +Modify | 0.00711 | 0.00726 | 0.0074246 | 0.1 | 0.19 +Other | | 0.01162 | | | 0.31 + +Nlocal: 250 ave 250 max 250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 733 ave 733 max 733 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3500 ave 3500 max 3500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 7000 ave 7000 max 7000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 28000 +Ave neighs/atom = 28 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 new file mode 100644 index 0000000000..96e9d34066 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +Lattice spacing in x,y,z = 4.147 4.147 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147 4.147 4.147) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -17.15065 0 -17.15065 -53071.74 +Loop time of 1.463e-06 on 1 procs for 0 steps with 4 atoms + +136.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.463e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28766254199965 eV/atom +print "Reference cohesive energy: -4.288 eV/atom" +Reference cohesive energy: -4.288 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.82962113075 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.14699999941014 A +print "Reference lattice constant 4.147 A" +Reference lattice constant 4.147 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 new file mode 100644 index 0000000000..cc7d68f71d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147 +Lattice spacing in x,y,z = 4.147 4.147 4.147 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147 4.147 4.147) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -17.15065 0 -17.15065 -53071.74 +Loop time of 3.73975e-06 on 4 procs for 0 steps with 4 atoms + +86.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.74e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 287 ave 287 max 287 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 54 ave 54 max 54 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28766254199965 eV/atom +print "Reference cohesive energy: -4.288 eV/atom" +Reference cohesive energy: -4.288 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.82962113075 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.14699999941014 A +print "Reference lattice constant 4.147 A" +Reference lattice constant 4.147 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 new file mode 100644 index 0000000000..5935017d22 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 @@ -0,0 +1,563 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -14.885032 0 -14.885032 -693238.94 80.051503 + 1 0 -14.895414 0 -14.895414 -692151.97 80.02749 + 2 0 -14.905777 0 -14.905777 -691061.83 80.003482 + 3 0 -14.916122 0 -14.916122 -689968.51 79.979479 + 4 0 -14.926449 0 -14.926449 -688872.02 79.95548 + 5 0 -14.936757 0 -14.936757 -687772.36 79.931486 + 6 0 -14.947047 0 -14.947047 -686669.52 79.907497 + 7 0 -14.957318 0 -14.957318 -685563.5 79.883513 + 8 0 -14.96757 0 -14.96757 -684454.31 79.859534 + 9 0 -14.977804 0 -14.977804 -683341.94 79.835559 + 10 0 -14.988019 0 -14.988019 -682226.39 79.811589 + 11 0 -14.998215 0 -14.998215 -681107.66 79.787624 + 12 0 -15.008393 0 -15.008393 -679985.75 79.763664 + 13 0 -15.018551 0 -15.018551 -678860.66 79.739708 + 14 0 -15.028691 0 -15.028691 -677732.39 79.715758 + 15 0 -15.038812 0 -15.038812 -676600.93 79.691812 + 16 0 -15.048914 0 -15.048914 -675466.29 79.667871 + 17 0 -15.058997 0 -15.058997 -674328.46 79.643934 + 18 0 -15.06906 0 -15.06906 -673187.45 79.620003 + 19 0 -15.079105 0 -15.079105 -672043.25 79.596076 + 20 0 -15.089131 0 -15.089131 -670895.86 79.572154 + 21 0 -15.099137 0 -15.099137 -669745.28 79.548237 + 22 0 -15.109125 0 -15.109125 -668591.52 79.524325 + 23 0 -15.119093 0 -15.119093 -667434.56 79.500418 + 24 0 -15.129041 0 -15.129041 -666274.42 79.476515 + 25 0 -15.138971 0 -15.138971 -665111.08 79.452617 + 26 0 -15.148881 0 -15.148881 -663944.55 79.428724 + 27 0 -15.158771 0 -15.158771 -662774.82 79.404835 + 28 0 -15.168643 0 -15.168643 -661601.9 79.380952 + 29 0 -15.178494 0 -15.178494 -660425.79 79.357073 + 30 0 -15.188327 0 -15.188327 -659246.47 79.333199 + 31 0 -15.198139 0 -15.198139 -658063.97 79.30933 + 32 0 -15.207932 0 -15.207932 -656878.26 79.285466 + 33 0 -15.217706 0 -15.217706 -655689.36 79.261606 + 34 0 -15.227459 0 -15.227459 -654497.25 79.237751 + 35 0 -15.237193 0 -15.237193 -653301.95 79.213901 + 36 0 -15.246907 0 -15.246907 -652103.44 79.190056 + 37 0 -15.256602 0 -15.256602 -650901.73 79.166215 + 38 0 -15.266276 0 -15.266276 -649696.82 79.14238 + 39 0 -15.275931 0 -15.275931 -648488.71 79.118549 + 40 0 -15.285566 0 -15.285566 -647277.39 79.094723 + 41 0 -15.295181 0 -15.295181 -646062.87 79.070901 + 42 0 -15.304775 0 -15.304775 -644845.14 79.047085 + 43 0 -15.31435 0 -15.31435 -643624.2 79.023273 + 44 0 -15.323905 0 -15.323905 -642400.06 78.999466 + 45 0 -15.333439 0 -15.333439 -641172.71 78.975664 + 46 0 -15.342953 0 -15.342953 -639942.14 78.951867 + 47 0 -15.352447 0 -15.352447 -638708.37 78.928074 + 48 0 -15.361921 0 -15.361921 -637471.39 78.904286 + 49 0 -15.371375 0 -15.371375 -636231.2 78.880503 + 50 0 -15.380808 0 -15.380808 -634987.79 78.856725 + 51 0 -15.390221 0 -15.390221 -633741.17 78.832951 + 52 0 -15.399613 0 -15.399613 -632491.34 78.809183 + 53 0 -15.408985 0 -15.408985 -631238.3 78.785419 + 54 0 -15.418337 0 -15.418337 -629982.03 78.761659 + 55 0 -15.427668 0 -15.427668 -628722.56 78.737905 + 56 0 -15.436978 0 -15.436978 -627459.86 78.714155 + 57 0 -15.446268 0 -15.446268 -626193.95 78.690411 + 58 0 -15.455537 0 -15.455537 -624924.82 78.666671 + 59 0 -15.464786 0 -15.464786 -623652.47 78.642935 + 60 0 -15.474014 0 -15.474014 -622376.9 78.619205 + 61 0 -15.483221 0 -15.483221 -621098.11 78.595479 + 62 0 -15.492407 0 -15.492407 -619816.1 78.571758 + 63 0 -15.501572 0 -15.501572 -618530.86 78.548042 + 64 0 -15.510716 0 -15.510716 -617242.41 78.52433 + 65 0 -15.51984 0 -15.51984 -615950.73 78.500624 + 66 0 -15.528942 0 -15.528942 -614655.82 78.476922 + 67 0 -15.538024 0 -15.538024 -613357.7 78.453225 + 68 0 -15.547084 0 -15.547084 -612056.34 78.429532 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-17.157878 -19900.891 71.001656 + 393 0 -17.158137 0 -17.158137 -17551.954 70.979488 + 394 0 -17.158363 0 -17.158363 -15199.82 70.957326 + 395 0 -17.158557 0 -17.158557 -12844.489 70.935168 + 396 0 -17.158719 0 -17.158719 -10485.962 70.913014 + 397 0 -17.158847 0 -17.158847 -8124.2386 70.890866 + 398 0 -17.158943 0 -17.158943 -5759.3193 70.868722 + 399 0 -17.159006 0 -17.159006 -3391.2043 70.846582 + 400 0 -17.159037 0 -17.159037 -1019.8937 70.824447 + 401 0 -17.15904 0 -17.15904 -0.27024801 70.81494 + 402 0 -17.15904 0 -17.15904 -1.5603989e-05 70.814937 + 403 0 -17.15904 0 -17.15904 3.4008317e-09 70.814937 + 404 0 -17.15904 0 -17.15904 3.2564181e-09 70.814937 + 405 0 -17.15904 0 -17.15904 2.3373282e-09 70.814937 + 406 0 -17.15904 0 -17.15904 -9.4785189e-10 70.814937 + 407 0 -17.15904 0 -17.15904 -1.238317e-10 70.814937 + 408 0 -17.15904 0 -17.15904 -1.6373305e-10 70.814937 + 409 0 -17.15904 0 -17.15904 9.4335021e-11 70.814937 + 410 0 -17.15904 0 -17.15904 -4.6124262e-10 70.814937 + 411 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 412 0 -17.15904 0 -17.15904 -1.3077808e-09 70.814937 + 413 0 -17.15904 0 -17.15904 -2.0897946e-09 70.814937 + 414 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 415 0 -17.15904 0 -17.15904 -1.5433105e-09 70.814937 + 416 0 -17.15904 0 -17.15904 -2.0629924e-09 70.814937 + 417 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937 + 418 0 -17.15904 0 -17.15904 -1.8838344e-09 70.814937 + 419 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937 + 420 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937 +Loop time of 0.0241749 on 1 procs for 420 steps with 4 atoms + +95.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -14.8850317162759 -17.1590398301299 -17.1590398301299 + Force two-norm initial, final = 59.993295 1.0284199e-14 + Force max component initial, final = 34.637145 6.9392045e-15 + Final line search alpha, max atom move = 0.5 3.4696022e-15 + Iterations, force evaluations = 420 440 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.018593 | 0.018593 | 0.018593 | 0.0 | 76.91 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00049936 | 0.00049936 | 0.00049936 | 0.0 | 2.07 +Output | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 11.17 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.002382 | | | 9.85 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 168 ave 168 max 168 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 420 0 -17.15904 0 -17.15904 3.8874134e-10 70.814937 +Loop time of 1.22e-06 on 1 procs for 0 steps with 4 atoms + +163.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.22e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 216 ave 216 max 216 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28975995753248 eV/atom +print "Reference cohesive energy: -4.289 eV/atom" +Reference cohesive energy: -4.289 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.7037343507869 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.13721691666803 A +print "Reference lattice constant 4.137 A" +Reference lattice constant 4.137 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 new file mode 100644 index 0000000000..1c3e31302a --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 @@ -0,0 +1,10143 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.309793856093661 +Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.854 | 4.854 | 4.854 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -14.885032 0 -14.885032 -693238.94 80.051503 + 1 0 -14.895414 0 -14.895414 -692151.97 80.02749 + 2 0 -14.905777 0 -14.905777 -691061.83 80.003482 + 3 0 -14.916122 0 -14.916122 -689968.51 79.979479 + 4 0 -14.926449 0 -14.926449 -688872.02 79.95548 + 5 0 -14.936757 0 -14.936757 -687772.36 79.931486 + 6 0 -14.947047 0 -14.947047 -686669.52 79.907497 + 7 0 -14.957318 0 -14.957318 -685563.5 79.883513 + 8 0 -14.96757 0 -14.96757 -684454.31 79.859534 + 9 0 -14.977804 0 -14.977804 -683341.94 79.835559 + 10 0 -14.988019 0 -14.988019 -682226.39 79.811589 + 11 0 -14.998215 0 -14.998215 -681107.66 79.787624 + 12 0 -15.008393 0 -15.008393 -679985.75 79.763664 + 13 0 -15.018551 0 -15.018551 -678860.66 79.739708 + 14 0 -15.028691 0 -15.028691 -677732.39 79.715758 + 15 0 -15.038812 0 -15.038812 -676600.93 79.691812 + 16 0 -15.048914 0 -15.048914 -675466.29 79.667871 + 17 0 -15.058997 0 -15.058997 -674328.46 79.643934 + 18 0 -15.06906 0 -15.06906 -673187.45 79.620003 + 19 0 -15.079105 0 -15.079105 -672043.25 79.596076 + 20 0 -15.089131 0 -15.089131 -670895.86 79.572154 + 21 0 -15.099137 0 -15.099137 -669745.28 79.548237 + 22 0 -15.109125 0 -15.109125 -668591.52 79.524325 + 23 0 -15.119093 0 -15.119093 -667434.56 79.500418 + 24 0 -15.129041 0 -15.129041 -666274.42 79.476515 + 25 0 -15.138971 0 -15.138971 -665111.08 79.452617 + 26 0 -15.148881 0 -15.148881 -663944.55 79.428724 + 27 0 -15.158771 0 -15.158771 -662774.82 79.404835 + 28 0 -15.168643 0 -15.168643 -661601.9 79.380952 + 29 0 -15.178494 0 -15.178494 -660425.79 79.357073 + 30 0 -15.188327 0 -15.188327 -659246.47 79.333199 + 31 0 -15.198139 0 -15.198139 -658063.97 79.30933 + 32 0 -15.207932 0 -15.207932 -656878.26 79.285466 + 33 0 -15.217706 0 -15.217706 -655689.36 79.261606 + 34 0 -15.227459 0 -15.227459 -654497.25 79.237751 + 35 0 -15.237193 0 -15.237193 -653301.95 79.213901 + 36 0 -15.246907 0 -15.246907 -652103.44 79.190056 + 37 0 -15.256602 0 -15.256602 -650901.73 79.166215 + 38 0 -15.266276 0 -15.266276 -649696.82 79.14238 + 39 0 -15.275931 0 -15.275931 -648488.71 79.118549 + 40 0 -15.285566 0 -15.285566 -647277.39 79.094723 + 41 0 -15.295181 0 -15.295181 -646062.87 79.070901 + 42 0 -15.304775 0 -15.304775 -644845.14 79.047085 + 43 0 -15.31435 0 -15.31435 -643624.2 79.023273 + 44 0 -15.323905 0 -15.323905 -642400.06 78.999466 + 45 0 -15.333439 0 -15.333439 -641172.71 78.975664 + 46 0 -15.342953 0 -15.342953 -639942.14 78.951867 + 47 0 -15.352447 0 -15.352447 -638708.37 78.928074 + 48 0 -15.361921 0 -15.361921 -637471.39 78.904286 + 49 0 -15.371375 0 -15.371375 -636231.2 78.880503 + 50 0 -15.380808 0 -15.380808 -634987.79 78.856725 + 51 0 -15.390221 0 -15.390221 -633741.17 78.832951 + 52 0 -15.399613 0 -15.399613 -632491.34 78.809183 + 53 0 -15.408985 0 -15.408985 -631238.3 78.785419 + 54 0 -15.418337 0 -15.418337 -629982.03 78.761659 + 55 0 -15.427668 0 -15.427668 -628722.56 78.737905 + 56 0 -15.436978 0 -15.436978 -627459.86 78.714155 + 57 0 -15.446268 0 -15.446268 -626193.95 78.690411 + 58 0 -15.455537 0 -15.455537 -624924.82 78.666671 + 59 0 -15.464786 0 -15.464786 -623652.47 78.642935 + 60 0 -15.474014 0 -15.474014 -622376.9 78.619205 + 61 0 -15.483221 0 -15.483221 -621098.11 78.595479 + 62 0 -15.492407 0 -15.492407 -619816.1 78.571758 + 63 0 -15.501572 0 -15.501572 -618530.86 78.548042 + 64 0 -15.510716 0 -15.510716 -617242.41 78.52433 + 65 0 -15.51984 0 -15.51984 -615950.73 78.500624 + 66 0 -15.528942 0 -15.528942 -614655.82 78.476922 + 67 0 -15.538024 0 -15.538024 -613357.7 78.453225 + 68 0 -15.547084 0 -15.547084 -612056.34 78.429532 + 69 0 -15.556124 0 -15.556124 -610751.76 78.405845 + 70 0 -15.565142 0 -15.565142 -609443.95 78.382162 + 71 0 -15.574139 0 -15.574139 -608132.92 78.358484 + 72 0 -15.583115 0 -15.583115 -606818.65 78.334811 + 73 0 -15.59207 0 -15.59207 -605501.16 78.311142 + 74 0 -15.601003 0 -15.601003 -604180.44 78.287479 + 75 0 -15.609915 0 -15.609915 -602856.49 78.26382 + 76 0 -15.618806 0 -15.618806 -601529.3 78.240165 + 77 0 -15.627675 0 -15.627675 -600198.88 78.216516 + 78 0 -15.636523 0 -15.636523 -598865.24 78.192871 + 79 0 -15.645349 0 -15.645349 -597528.35 78.169231 + 80 0 -15.654154 0 -15.654154 -596188.24 78.145596 + 81 0 -15.662937 0 -15.662937 -594844.89 78.121966 + 82 0 -15.671699 0 -15.671699 -593498.3 78.09834 + 83 0 -15.680439 0 -15.680439 -592148.48 78.07472 + 84 0 -15.689157 0 -15.689157 -590795.42 78.051103 + 85 0 -15.697854 0 -15.697854 -589439.12 78.027492 + 86 0 -15.706528 0 -15.706528 -588079.59 78.003886 + 87 0 -15.715181 0 -15.715181 -586716.81 77.980284 + 88 0 -15.723812 0 -15.723812 -585350.8 77.956687 + 89 0 -15.732422 0 -15.732422 -583981.55 77.933095 + 90 0 -15.741009 0 -15.741009 -582609.05 77.909507 + 91 0 -15.749575 0 -15.749575 -581233.32 77.885924 + 92 0 -15.758118 0 -15.758118 -579854.34 77.862346 + 93 0 -15.766639 0 -15.766639 -578472.13 77.838773 + 94 0 -15.775139 0 -15.775139 -577086.66 77.815205 + 95 0 -15.783616 0 -15.783616 -575697.96 77.791641 + 96 0 -15.792071 0 -15.792071 -574306.01 77.768082 + 97 0 -15.800504 0 -15.800504 -572910.81 77.744528 + 98 0 -15.808914 0 -15.808914 -571512.37 77.720978 + 99 0 -15.817303 0 -15.817303 -570110.68 77.697434 + 100 0 -15.825669 0 -15.825669 -568705.75 77.673894 + 101 0 -15.834012 0 -15.834012 -567297.57 77.650359 + 102 0 -15.842334 0 -15.842334 -565886.14 77.626828 + 103 0 -15.850632 0 -15.850632 -564471.46 77.603303 + 104 0 -15.858909 0 -15.858909 -563053.53 77.579782 + 105 0 -15.867163 0 -15.867163 -561632.35 77.556266 + 106 0 -15.875394 0 -15.875394 -560207.92 77.532754 + 107 0 -15.883603 0 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-16.035225 0 -16.035225 -531035.84 77.063523 + 127 0 -16.042974 0 -16.042974 -529543.02 77.040112 + 128 0 -16.0507 0 -16.0507 -528046.94 77.016705 + 129 0 -16.058402 0 -16.058402 -526547.6 76.993303 + 130 0 -16.06608 0 -16.06608 -525044.99 76.969905 + 131 0 -16.073735 0 -16.073735 -523539.12 76.946512 + 132 0 -16.081366 0 -16.081366 -522029.98 76.923124 + 133 0 -16.088974 0 -16.088974 -520517.58 76.899741 + 134 0 -16.096559 0 -16.096559 -519001.91 76.876363 + 135 0 -16.104119 0 -16.104119 -517482.98 76.852989 + 136 0 -16.111656 0 -16.111656 -515960.78 76.82962 + 137 0 -16.119169 0 -16.119169 -514435.32 76.806255 + 138 0 -16.126658 0 -16.126658 -512906.59 76.782896 + 139 0 -16.134124 0 -16.134124 -511374.59 76.759541 + 140 0 -16.141565 0 -16.141565 -509839.32 76.736191 + 141 0 -16.148983 0 -16.148983 -508300.78 76.712846 + 142 0 -16.156377 0 -16.156377 -506758.97 76.689505 + 143 0 -16.163746 0 -16.163746 -505213.89 76.666169 + 144 0 -16.171092 0 -16.171092 -503665.55 76.642838 + 145 0 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-17.15904 0 -17.15904 1.1615549e-09 70.814937 + 10000 0 -17.15904 0 -17.15904 -1.1922665e-09 70.814937 +Loop time of 0.852954 on 4 procs for 10000 steps with 4 atoms + +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -14.8850317162759 -17.1590398301299 -17.1590398301299 + Force two-norm initial, final = 59.993295 9.581849e-14 + Force max component initial, final = 34.637145 6.0848149e-14 + Final line search alpha, max atom move = 1 6.0848149e-14 + Iterations, force evaluations = 10000 19600 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.30002 | 0.30136 | 0.30326 | 0.2 | 35.33 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1786 | 0.18075 | 0.18225 | 0.4 | 21.19 +Output | 0.082981 | 0.087714 | 0.10035 | 2.5 | 10.28 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.2831 | | | 33.19 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 125 ave 125 max 125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 54 ave 54 max 54 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (4*vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -17.15904 0 -17.15904 -6.9517313e-10 70.814937 +Loop time of 2.1825e-06 on 4 procs for 0 steps with 4 atoms + +114.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.183e-06 | | |100.00 + +Nlocal: 1 ave 2 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 287 ave 288 max 286 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 27 ave 54 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 54 ave 108 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 216 +Ave neighs/atom = 54 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.28975995753248 eV/atom +print "Reference cohesive energy: -4.289 eV/atom" +Reference cohesive energy: -4.289 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.7037343507869 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 4.13721691666803 A +print "Reference lattice constant 4.137 A" +Reference lattice constant 4.137 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 new file mode 100644 index 0000000000..105ffcd178 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 @@ -0,0 +1,10147 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.849 | 4.849 | 4.849 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -16.762227 0 -16.762227 -314547.95 74.135408 + 1 0 -16.765928 0 -16.765928 -313024.59 74.116882 + 2 0 -16.769609 0 -16.769609 -311500.27 74.098373 + 3 0 -16.773269 0 -16.773269 -309975.01 74.079883 + 4 0 -16.776908 0 -16.776908 -308448.82 74.061411 + 5 0 -16.780526 0 -16.780526 -306921.71 74.042957 + 6 0 -16.784123 0 -16.784123 -305393.7 74.024521 + 7 0 -16.787699 0 -16.787699 -303864.8 74.006104 + 8 0 -16.791255 0 -16.791255 -302335.03 73.987706 + 9 0 -16.79479 0 -16.79479 -300804.41 73.969326 + 10 0 -16.798304 0 -16.798304 -299272.94 73.950965 + 11 0 -16.801797 0 -16.801797 -297740.64 73.932623 + 12 0 -16.80527 0 -16.80527 -296207.52 73.9143 + 13 0 -16.808721 0 -16.808721 -294673.61 73.895996 + 14 0 -16.812152 0 -16.812152 -293138.91 73.877711 + 15 0 -16.815562 0 -16.815562 -291603.45 73.859446 + 16 0 -16.818952 0 -16.818952 -290067.23 73.8412 + 17 0 -16.822321 0 -16.822321 -288530.28 73.822974 + 18 0 -16.825669 0 -16.825669 -286992.6 73.804767 + 19 0 -16.828996 0 -16.828996 -285454.22 73.786581 + 20 0 -16.832302 0 -16.832302 -283915.16 73.768414 + 21 0 -16.835588 0 -16.835588 -282375.42 73.750267 + 22 0 -16.838853 0 -16.838853 -280835.03 73.732141 + 23 0 -16.842098 0 -16.842098 -279294 73.714034 + 24 0 -16.845322 0 -16.845322 -277752.35 73.695949 + 25 0 -16.848525 0 -16.848525 -276210.1 73.677884 + 26 0 -16.851708 0 -16.851708 -274667.26 73.659839 + 27 0 -16.854869 0 -16.854869 -273123.86 73.641815 + 28 0 -16.858011 0 -16.858011 -271579.9 73.623813 + 29 0 -16.861132 0 -16.861132 -270035.42 73.605831 + 30 0 -16.864232 0 -16.864232 -268490.42 73.587871 + 31 0 -16.867311 0 -16.867311 -266944.93 73.569932 + 32 0 -16.87037 0 -16.87037 -265398.97 73.552014 + 33 0 -16.873409 0 -16.873409 -263852.55 73.534118 + 34 0 -16.876427 0 -16.876427 -262305.69 73.516244 + 35 0 -16.879424 0 -16.879424 -260758.42 73.498392 + 36 0 -16.882401 0 -16.882401 -259210.75 73.480562 + 37 0 -16.885358 0 -16.885358 -257662.7 73.462754 + 38 0 -16.888294 0 -16.888294 -256114.3 73.444969 + 39 0 -16.891209 0 -16.891209 -254565.56 73.427206 + 40 0 -16.894105 0 -16.894105 -253016.51 73.409466 + 41 0 -16.896979 0 -16.896979 -251467.17 73.391749 + 42 0 -16.899834 0 -16.899834 -249917.56 73.374055 + 43 0 -16.902668 0 -16.902668 -248367.69 73.356384 + 44 0 -16.905481 0 -16.905481 -246817.6 73.338736 + 45 0 -16.908275 0 -16.908275 -245267.3 73.321112 + 46 0 -16.911048 0 -16.911048 -243716.82 73.303511 + 47 0 -16.9138 0 -16.9138 -242166.18 73.285935 + 48 0 -16.916533 0 -16.916533 -240615.4 73.268382 + 49 0 -16.919245 0 -16.919245 -239064.51 73.250854 + 50 0 -16.921937 0 -16.921937 -237513.53 73.23335 + 51 0 -16.924609 0 -16.924609 -235962.49 73.215871 + 52 0 -16.92726 0 -16.92726 -234411.41 73.198416 + 53 0 -16.929892 0 -16.929892 -232860.31 73.180987 + 54 0 -16.932503 0 -16.932503 -231309.21 73.163582 + 55 0 -16.935094 0 -16.935094 -229758.16 73.146203 + 56 0 -16.937665 0 -16.937665 -228207.16 73.12885 + 57 0 -16.940216 0 -16.940216 -226656.25 73.111522 + 58 0 -16.942747 0 -16.942747 -225105.46 73.09422 + 59 0 -16.945258 0 -16.945258 -223554.8 73.076944 + 60 0 -16.947749 0 -16.947749 -222004.31 73.059695 + 61 0 -16.95022 0 -16.95022 -220454.02 73.042472 + 62 0 -16.952671 0 -16.952671 -218903.95 73.025276 + 63 0 -16.955102 0 -16.955102 -217354.13 73.008107 + 64 0 -16.957513 0 -16.957513 -215804.59 72.990965 + 65 0 -16.959904 0 -16.959904 -214255.36 72.973851 + 66 0 -16.962276 0 -16.962276 -212706.47 72.956764 + 67 0 -16.964628 0 -16.964628 -211157.95 72.939705 + 68 0 -16.96696 0 -16.96696 -209609.83 72.922675 + 69 0 -16.969272 0 -16.969272 -208062.14 72.905673 + 70 0 -16.971564 0 -16.971564 -206514.91 72.888699 + 71 0 -16.973837 0 -16.973837 -204968.17 72.871754 + 72 0 -16.97609 0 -16.97609 -203421.96 72.854838 + 73 0 -16.978324 0 -16.978324 -201876.3 72.837952 + 74 0 -16.980538 0 -16.980538 -200331.24 72.821095 + 75 0 -16.982733 0 -16.982733 -198786.8 72.804269 + 76 0 -16.984908 0 -16.984908 -197243.02 72.787472 + 77 0 -16.987063 0 -16.987063 -195699.94 72.770706 + 78 0 -16.989199 0 -16.989199 -194157.58 72.75397 + 79 0 -16.991316 0 -16.991316 -192615.99 72.737265 + 80 0 -16.993413 0 -16.993413 -191075.19 72.720592 + 81 0 -16.995491 0 -16.995491 -189535.24 72.70395 + 82 0 -16.99755 0 -16.99755 -187996.16 72.68734 + 83 0 -16.99959 0 -16.99959 -186457.99 72.670762 + 84 0 -17.00161 0 -17.00161 -184920.77 72.654217 + 85 0 -17.003611 0 -17.003611 -183384.54 72.637704 + 86 0 -17.005593 0 -17.005593 -181849.34 72.621225 + 87 0 -17.007556 0 -17.007556 -180315.2 72.604778 + 88 0 -17.0095 0 -17.0095 -178782.18 72.588365 + 89 0 -17.011425 0 -17.011425 -177250.31 72.571987 + 90 0 -17.013331 0 -17.013331 -175719.63 72.555642 + 91 0 -17.015218 0 -17.015218 -174190.18 72.539333 + 92 0 -17.017086 0 -17.017086 -172662.02 72.523058 + 93 0 -17.018936 0 -17.018936 -171135.18 72.506819 + 94 0 -17.020766 0 -17.020766 -169609.7 72.490615 + 95 0 -17.022578 0 -17.022578 -168085.64 72.474447 + 96 0 -17.024372 0 -17.024372 -166563.03 72.458316 + 97 0 -17.026147 0 -17.026147 -165041.93 72.442222 + 98 0 -17.027903 0 -17.027903 -163522.38 72.426164 + 99 0 -17.02964 0 -17.02964 -162004.43 72.410145 + 100 0 -17.03136 0 -17.03136 -160488.14 72.394163 + 101 0 -17.03306 0 -17.03306 -158973.54 72.378219 + 102 0 -17.034743 0 -17.034743 -157460.69 72.362315 + 103 0 -17.036407 0 -17.036407 -155949.64 72.346449 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123 0 -17.065946 0 -17.065946 -126197.63 72.038049 + 124 0 -17.067241 0 -17.067241 -124738.49 72.023113 + 125 0 -17.068519 0 -17.068519 -123282.56 72.008227 + 126 0 -17.069781 0 -17.069781 -121829.92 71.993392 + 127 0 -17.071026 0 -17.071026 -120380.64 71.978608 + 128 0 -17.072254 0 -17.072254 -118934.81 71.963876 + 129 0 -17.073466 0 -17.073466 -117492.5 71.949197 + 130 0 -17.074661 0 -17.074661 -116053.78 71.934571 + 131 0 -17.075841 0 -17.075841 -114618.75 71.919999 + 132 0 -17.077004 0 -17.077004 -113187.47 71.905481 + 133 0 -17.078151 0 -17.078151 -111760.05 71.891019 + 134 0 -17.079282 0 -17.079282 -110336.55 71.876612 + 135 0 -17.080397 0 -17.080397 -108917.07 71.862262 + 136 0 -17.081496 0 -17.081496 -107501.7 71.84797 + 137 0 -17.08258 0 -17.08258 -106090.52 71.833735 + 138 0 -17.083647 0 -17.083647 -104683.62 71.81956 + 139 0 -17.0847 0 -17.0847 -103281.1 71.805444 + 140 0 -17.085737 0 -17.085737 -101883.05 71.791388 + 141 0 -17.086759 0 -17.086759 -100489.56 71.777393 + 142 0 -17.087765 0 -17.087765 -99100.741 71.763461 + 143 0 -17.088757 0 -17.088757 -97716.679 71.749591 + 144 0 -17.089733 0 -17.089733 -96337.477 71.735784 + 145 0 -17.090695 0 -17.090695 -94963.236 71.722042 + 146 0 -17.091642 0 -17.091642 -93594.06 71.708365 + 147 0 -17.092574 0 -17.092574 -92230.053 71.694754 + 148 0 -17.093491 0 -17.093491 -90871.322 71.68121 + 149 0 -17.094395 0 -17.094395 -89517.976 71.667734 + 150 0 -17.095284 0 -17.095284 -88170.122 71.654327 + 151 0 -17.096159 0 -17.096159 -86827.875 71.640989 + 152 0 -17.097019 0 -17.097019 -85491.345 71.627722 + 153 0 -17.097866 0 -17.097866 -84160.649 71.614526 + 154 0 -17.098699 0 -17.098699 -82835.907 71.601403 + 155 0 -17.099519 0 -17.099519 -81517.242 71.588353 + 156 0 -17.100325 0 -17.100325 -80204.773 71.575377 + 157 0 -17.101117 0 -17.101117 -78898.623 71.562477 + 158 0 -17.101896 0 -17.101896 -77598.914 71.549654 + 159 0 -17.102662 0 -17.102662 -76305.772 71.536908 + 160 0 -17.103415 0 -17.103415 -75019.324 71.52424 + 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-17.781718 0 -17.781718 -1.1416058e-09 66.486818 +Loop time of 1.20503 on 1 procs for 10000 steps with 4 atoms + +98.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -16.7622269576344 -17.7817183149305 -17.7817183149305 + Force two-norm initial, final = 25.461198 8.8878297e-14 + Force max component initial, final = 17.471035 6.2703592e-14 + Final line search alpha, max atom move = 1 6.2703592e-14 + Iterations, force evaluations = 10000 18031 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.98806 | 0.98806 | 0.98806 | 0.0 | 81.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 2.78 +Output | 0.061824 | 0.061824 | 0.061824 | 0.0 | 5.13 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1217 | | | 10.10 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 224 ave 224 max 224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 56 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.724 | 3.724 | 3.724 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 10000 0 -17.781718 0 -17.781718 -1.0779541e-09 66.486818 +Loop time of 8.81e-07 on 1 procs for 0 steps with 4 atoms + +113.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.81e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 256 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.44542957873261 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.76079963615789 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A +print "Atomic volume ${atmVol} A^3" +Atomic volume 16.6217045402861 A^3 +print "c/a ratio: ${c_to_a}" +c/a ratio: 1.71820967774805 +print "Reference c/a ratio: 1.633" +Reference c/a ratio: 1.633 +print "====================================================" +==================================================== + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 new file mode 100644 index 0000000000..683a19c280 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 @@ -0,0 +1,1510 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si hcp + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.864 | 4.864 | 4.864 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -16.762227 0 -16.762227 -314547.95 74.135408 + 1 0 -16.765928 0 -16.765928 -313024.59 74.116882 + 2 0 -16.769609 0 -16.769609 -311500.27 74.098373 + 3 0 -16.773269 0 -16.773269 -309975.01 74.079883 + 4 0 -16.776908 0 -16.776908 -308448.82 74.061411 + 5 0 -16.780526 0 -16.780526 -306921.71 74.042957 + 6 0 -16.784123 0 -16.784123 -305393.7 74.024521 + 7 0 -16.787699 0 -16.787699 -303864.8 74.006104 + 8 0 -16.791255 0 -16.791255 -302335.03 73.987706 + 9 0 -16.79479 0 -16.79479 -300804.41 73.969326 + 10 0 -16.798304 0 -16.798304 -299272.94 73.950965 + 11 0 -16.801797 0 -16.801797 -297740.64 73.932623 + 12 0 -16.80527 0 -16.80527 -296207.52 73.9143 + 13 0 -16.808721 0 -16.808721 -294673.61 73.895996 + 14 0 -16.812152 0 -16.812152 -293138.91 73.877711 + 15 0 -16.815562 0 -16.815562 -291603.45 73.859446 + 16 0 -16.818952 0 -16.818952 -290067.23 73.8412 + 17 0 -16.822321 0 -16.822321 -288530.28 73.822974 + 18 0 -16.825669 0 -16.825669 -286992.6 73.804767 + 19 0 -16.828996 0 -16.828996 -285454.22 73.786581 + 20 0 -16.832302 0 -16.832302 -283915.16 73.768414 + 21 0 -16.835588 0 -16.835588 -282375.42 73.750267 + 22 0 -16.838853 0 -16.838853 -280835.03 73.732141 + 23 0 -16.842098 0 -16.842098 -279294 73.714034 + 24 0 -16.845322 0 -16.845322 -277752.35 73.695949 + 25 0 -16.848525 0 -16.848525 -276210.1 73.677884 + 26 0 -16.851708 0 -16.851708 -274667.26 73.659839 + 27 0 -16.854869 0 -16.854869 -273123.86 73.641815 + 28 0 -16.858011 0 -16.858011 -271579.9 73.623813 + 29 0 -16.861132 0 -16.861132 -270035.42 73.605831 + 30 0 -16.864232 0 -16.864232 -268490.42 73.587871 + 31 0 -16.867311 0 -16.867311 -266944.93 73.569932 + 32 0 -16.87037 0 -16.87037 -265398.97 73.552014 + 33 0 -16.873409 0 -16.873409 -263852.55 73.534118 + 34 0 -16.876427 0 -16.876427 -262305.69 73.516244 + 35 0 -16.879424 0 -16.879424 -260758.42 73.498392 + 36 0 -16.882401 0 -16.882401 -259210.75 73.480562 + 37 0 -16.885358 0 -16.885358 -257662.7 73.462754 + 38 0 -16.888294 0 -16.888294 -256114.3 73.444969 + 39 0 -16.891209 0 -16.891209 -254565.56 73.427206 + 40 0 -16.894105 0 -16.894105 -253016.51 73.409466 + 41 0 -16.896979 0 -16.896979 -251467.17 73.391749 + 42 0 -16.899834 0 -16.899834 -249917.56 73.374055 + 43 0 -16.902668 0 -16.902668 -248367.69 73.356384 + 44 0 -16.905481 0 -16.905481 -246817.6 73.338736 + 45 0 -16.908275 0 -16.908275 -245267.3 73.321112 + 46 0 -16.911048 0 -16.911048 -243716.82 73.303511 + 47 0 -16.9138 0 -16.9138 -242166.18 73.285935 + 48 0 -16.916533 0 -16.916533 -240615.4 73.268382 + 49 0 -16.919245 0 -16.919245 -239064.51 73.250854 + 50 0 -16.921937 0 -16.921937 -237513.53 73.23335 + 51 0 -16.924609 0 -16.924609 -235962.49 73.215871 + 52 0 -16.92726 0 -16.92726 -234411.41 73.198416 + 53 0 -16.929892 0 -16.929892 -232860.31 73.180987 + 54 0 -16.932503 0 -16.932503 -231309.21 73.163582 + 55 0 -16.935094 0 -16.935094 -229758.16 73.146203 + 56 0 -16.937665 0 -16.937665 -228207.16 73.12885 + 57 0 -16.940216 0 -16.940216 -226656.25 73.111522 + 58 0 -16.942747 0 -16.942747 -225105.46 73.09422 + 59 0 -16.945258 0 -16.945258 -223554.8 73.076944 + 60 0 -16.947749 0 -16.947749 -222004.31 73.059695 + 61 0 -16.95022 0 -16.95022 -220454.02 73.042472 + 62 0 -16.952671 0 -16.952671 -218903.95 73.025276 + 63 0 -16.955102 0 -16.955102 -217354.13 73.008107 + 64 0 -16.957513 0 -16.957513 -215804.59 72.990965 + 65 0 -16.959904 0 -16.959904 -214255.36 72.973851 + 66 0 -16.962276 0 -16.962276 -212706.47 72.956764 + 67 0 -16.964628 0 -16.964628 -211157.95 72.939705 + 68 0 -16.96696 0 -16.96696 -209609.83 72.922675 + 69 0 -16.969272 0 -16.969272 -208062.14 72.905673 + 70 0 -16.971564 0 -16.971564 -206514.91 72.888699 + 71 0 -16.973837 0 -16.973837 -204968.17 72.871754 + 72 0 -16.97609 0 -16.97609 -203421.96 72.854838 + 73 0 -16.978324 0 -16.978324 -201876.3 72.837952 + 74 0 -16.980538 0 -16.980538 -200331.24 72.821095 + 75 0 -16.982733 0 -16.982733 -198786.8 72.804269 + 76 0 -16.984908 0 -16.984908 -197243.02 72.787472 + 77 0 -16.987063 0 -16.987063 -195699.94 72.770706 + 78 0 -16.989199 0 -16.989199 -194157.58 72.75397 + 79 0 -16.991316 0 -16.991316 -192615.99 72.737265 + 80 0 -16.993413 0 -16.993413 -191075.19 72.720592 + 81 0 -16.995491 0 -16.995491 -189535.24 72.70395 + 82 0 -16.99755 0 -16.99755 -187996.16 72.68734 + 83 0 -16.99959 0 -16.99959 -186457.99 72.670762 + 84 0 -17.00161 0 -17.00161 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-17.407164 -0.0012055293 68.739514 + 1358 0 -17.407164 0 -17.407164 0.00010604666 68.739514 + 1359 0 -17.407164 0 -17.407164 0.00014373194 68.739514 + 1360 0 -17.407164 0 -17.407164 -1.9445639e-07 68.739514 + 1361 0 -17.407164 0 -17.407164 4.2739214e-08 68.739514 + 1362 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 + 1363 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 +Loop time of 0.10075 on 4 procs for 1363 steps with 4 atoms + +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -16.7622269576344 -17.4071637400335 -17.4071637400335 + Force two-norm initial, final = 25.461198 2.6317686e-09 + Force max component initial, final = 17.471035 2.1004698e-09 + Final line search alpha, max atom move = 0.5 1.0502349e-09 + Iterations, force evaluations = 1363 1432 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.029396 | 0.030078 | 0.030836 | 0.4 | 29.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01925 | 0.020056 | 0.020717 | 0.5 | 19.91 +Output | 0.014407 | 0.016235 | 0.019321 | 1.6 | 16.11 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03438 | | | 34.13 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 230 ave 230 max 230 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28 ave 28 max 28 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 56 ave 56 max 56 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 56 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +variable atmVol equal vol/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.739 | 3.739 | 3.739 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 1363 0 -17.407164 0 -17.407164 3.398773e-07 68.739514 +Loop time of 2.618e-06 on 4 procs for 0 steps with 4 atoms + +124.1% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.618e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 230 ave 230 max 230 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 32 ave 36 max 28 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 256 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.35179093500837 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.73621887141886 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.1848785131775 A^3 +print "c/a ratio: ${c_to_a}" +c/a ratio: 1.73054348005468 +print "Reference c/a ratio: 1.633" +Reference c/a ratio: 1.633 +print "====================================================" +==================================================== + +#dump 1 all custom 1 hcp.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 new file mode 100644 index 0000000000..b9272ab376 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -4.3368757 0 -4.3368757 -41.869135 +Loop time of 1.328e-06 on 1 procs for 0 steps with 1 atoms + +75.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.328e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572290858 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.820484928 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61199999974922 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 new file mode 100644 index 0000000000..5e41e2467d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 @@ -0,0 +1,101 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -4.3368757 0 -4.3368757 -41.869135 +Loop time of 3.492e-06 on 4 procs for 0 steps with 1 atoms + +85.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.492e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572290858 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.820484928 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61199999974922 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 sc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 new file mode 100644 index 0000000000..9868af99d9 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 @@ -0,0 +1,4402 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.869 | 4.869 | 4.869 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -4.3368757 0 -4.3368757 -41.869135 17.820485 + 1 0 -4.3368757 0 -4.3368757 -0.0064151392 17.820115 + 2 0 -4.3368757 0 -4.3368757 -1.5832709e-09 17.820115 + 3 0 -4.3368757 0 -4.3368757 3.3909505e-10 17.820115 + 4 0 -4.3368757 0 -4.3368757 3.2578595e-10 17.820115 + 5 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 6 0 -4.3368757 0 -4.3368757 3.3909495e-10 17.820115 + 7 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 8 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 9 0 -4.3368757 0 -4.3368757 1.0118722e-10 17.820115 + 10 0 -4.3368757 0 -4.3368757 -2.3072585e-10 17.820115 + 11 0 -4.3368757 0 -4.3368757 3.5240418e-10 17.820115 + 12 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 13 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 14 0 -4.3368757 0 -4.3368757 1.1449508e-10 17.820115 + 15 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 16 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 17 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 18 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 19 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 20 0 -4.3368757 0 -4.3368757 3.9233792e-10 17.820115 + 21 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 22 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 23 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 24 0 -4.3368757 0 -4.3368757 3.5241068e-10 17.820115 + 25 0 -4.3368757 0 -4.3368757 1.1448328e-10 17.820115 + 26 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 27 0 -4.3368757 0 -4.3368757 3.5240418e-10 17.820115 + 28 0 -4.3368757 0 -4.3368757 1.0118725e-10 17.820115 + 29 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 30 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 31 0 -4.3368757 0 -4.3368757 1.2779228e-10 17.820115 + 32 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 33 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 34 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 35 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 36 0 -4.3368757 0 -4.3368757 -2.0411714e-10 17.820115 + 37 0 -4.3368757 0 -4.3368757 3.5241071e-10 17.820115 + 38 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 39 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 40 0 -4.3368757 0 -4.3368757 3.391016e-10 17.820115 + 41 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 42 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 43 0 -4.3368757 0 -4.3368757 -5.6346277e-10 17.820115 + 44 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 45 0 -4.3368757 0 -4.3368757 1.0117418e-10 17.820115 + 46 0 -4.3368757 0 -4.3368757 -2.307128e-10 17.820115 + 47 0 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4171 0 -4.3368757 0 -4.3368757 -2.1742406e-10 17.820115 + 4172 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4173 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4174 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4175 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4176 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4177 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4178 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4179 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4180 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4181 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4182 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4183 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4184 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4185 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4186 0 -4.3368757 0 -4.3368757 7.4535482e-11 17.820115 + 4187 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4188 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4189 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4190 0 -4.3368757 0 -4.3368757 1.0119799e-10 17.820115 + 4191 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4192 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4193 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4194 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4195 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4196 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4197 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4198 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4199 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4200 0 -4.3368757 0 -4.3368757 1.1450709e-10 17.820115 + 4201 0 -4.3368757 0 -4.3368757 -2.0413777e-10 17.820115 + 4202 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4203 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4204 0 -4.3368757 0 -4.3368757 3.7903427e-10 17.820115 + 4205 0 -4.3368757 0 -4.3368757 8.7857533e-11 17.820115 + 4206 0 -4.3368757 0 -4.3368757 -1.9081887e-10 17.820115 + 4207 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4208 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4209 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4210 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4211 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4212 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4213 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4214 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4215 0 -4.3368757 0 -4.3368757 1.277719e-10 17.820115 + 4216 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4217 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4218 0 -4.3368757 0 -4.3368757 -2.4404227e-10 17.820115 + 4219 0 -4.3368757 0 -4.3368757 1.277719e-10 17.820115 + 4220 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4221 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4222 0 -4.3368757 0 -4.3368757 -1.9081887e-10 17.820115 + 4223 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4224 0 -4.3368757 0 -4.3368757 -5.5017428e-10 17.820115 + 4225 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4226 0 -4.3368757 0 -4.3368757 -1.7751957e-10 17.820115 + 4227 0 -4.3368757 0 -4.3368757 -1.7751957e-10 17.820115 + 4228 0 -4.3368757 0 -4.3368757 1.1450709e-10 17.820115 + 4229 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4230 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4231 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4232 0 -4.3368757 0 -4.3368757 -5.7679249e-10 17.820115 + 4233 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4234 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4235 0 -4.3368757 0 -4.3368757 3.7902777e-10 17.820115 + 4236 0 -4.3368757 0 -4.3368757 -5.7679249e-10 17.820115 + 4237 0 -4.3368757 0 -4.3368757 3.7902777e-10 17.820115 + 4238 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4239 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4240 0 -4.3368757 0 -4.3368757 1.411188e-10 17.820115 + 4241 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4242 0 -4.3368757 0 -4.3368757 1.1446279e-10 17.820115 + 4243 0 -4.3368757 0 -4.3368757 1.0119799e-10 17.820115 + 4244 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4245 0 -4.3368757 0 -4.3368757 3.9233688e-10 17.820115 + 4246 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4247 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4248 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4249 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4250 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4251 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4252 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4253 0 -4.3368757 0 -4.3368757 1.1446279e-10 17.820115 + 4254 0 -4.3368757 0 -4.3368757 1.1450059e-10 17.820115 + 4255 0 -4.3368757 0 -4.3368757 -2.1742406e-10 17.820115 + 4256 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4257 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4258 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4259 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 +Loop time of 0.172347 on 1 procs for 4259 steps with 1 atoms + +92.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -4.33687572290858 -4.33687572774504 -4.33687572774504 + Force two-norm initial, final = 0.00080661032 5.9264807e-15 + Force max component initial, final = 0.00046569669 3.9192579e-15 + Final line search alpha, max atom move = 1 3.9192579e-15 + Iterations, force evaluations = 4259 8518 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.096254 | 0.096254 | 0.096254 | 0.0 | 55.85 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 6.67 +Output | 0.022004 | 0.022004 | 0.022004 | 0.0 | 12.77 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0426 | | | 24.72 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 4259 0 -4.3368757 0 -4.3368757 4.121405e-10 17.820115 +Loop time of 9.82e-07 on 1 procs for 0 steps with 1 atoms + +101.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.82e-07 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 215 ave 215 max 215 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40 ave 40 max 40 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572774504 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.8201147853823 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61198191533279 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 new file mode 100644 index 0000000000..52e51b7563 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 @@ -0,0 +1,4404 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice sc 2.612 +Lattice spacing in x,y,z = 2.612 2.612 2.612 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.612 2.612 2.612) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 1 atoms + using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.899 | 4.899 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -4.3368757 0 -4.3368757 -41.869135 17.820485 + 1 0 -4.3368757 0 -4.3368757 -0.0064151392 17.820115 + 2 0 -4.3368757 0 -4.3368757 -1.5832709e-09 17.820115 + 3 0 -4.3368757 0 -4.3368757 3.3909505e-10 17.820115 + 4 0 -4.3368757 0 -4.3368757 3.2578595e-10 17.820115 + 5 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 6 0 -4.3368757 0 -4.3368757 3.3909495e-10 17.820115 + 7 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 8 0 -4.3368757 0 -4.3368757 -1.9079854e-10 17.820115 + 9 0 -4.3368757 0 -4.3368757 1.0118722e-10 17.820115 + 10 0 -4.3368757 0 -4.3368757 -2.3072585e-10 17.820115 + 11 0 -4.3368757 0 -4.3368757 3.5240418e-10 17.820115 + 12 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 13 0 -4.3368757 0 -4.3368757 -1.6419005e-10 17.820115 + 14 0 -4.3368757 0 -4.3368757 1.1449508e-10 17.820115 + 15 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 16 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 17 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 18 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 19 0 -4.3368757 0 -4.3368757 -1.9080803e-10 17.820115 + 20 0 -4.3368757 0 -4.3368757 3.9233792e-10 17.820115 + 21 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 22 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 23 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 24 0 -4.3368757 0 -4.3368757 3.5241068e-10 17.820115 + 25 0 -4.3368757 0 -4.3368757 1.1448328e-10 17.820115 + 26 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 27 0 -4.3368757 0 -4.3368757 3.5240418e-10 17.820115 + 28 0 -4.3368757 0 -4.3368757 1.0118725e-10 17.820115 + 29 0 -4.3368757 0 -4.3368757 -5.3684477e-10 17.820115 + 30 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 31 0 -4.3368757 0 -4.3368757 1.2779228e-10 17.820115 + 32 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 33 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 34 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 35 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 36 0 -4.3368757 0 -4.3368757 -2.0411714e-10 17.820115 + 37 0 -4.3368757 0 -4.3368757 3.5241071e-10 17.820115 + 38 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 39 0 -4.3368757 0 -4.3368757 3.7902891e-10 17.820115 + 40 0 -4.3368757 0 -4.3368757 3.391016e-10 17.820115 + 41 0 -4.3368757 0 -4.3368757 -5.5015387e-10 17.820115 + 42 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 43 0 -4.3368757 0 -4.3368757 -5.6346277e-10 17.820115 + 44 0 -4.3368757 0 -4.3368757 3.6571981e-10 17.820115 + 45 0 -4.3368757 0 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8.7844586e-11 17.820115 + 4170 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4171 0 -4.3368757 0 -4.3368757 -2.1742406e-10 17.820115 + 4172 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4173 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4174 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4175 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4176 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4177 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4178 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4179 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4180 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4181 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4182 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4183 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4184 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4185 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4186 0 -4.3368757 0 -4.3368757 7.4535482e-11 17.820115 + 4187 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4188 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4189 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4190 0 -4.3368757 0 -4.3368757 1.0119799e-10 17.820115 + 4191 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4192 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4193 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4194 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4195 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4196 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4197 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4198 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4199 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4200 0 -4.3368757 0 -4.3368757 1.1450709e-10 17.820115 + 4201 0 -4.3368757 0 -4.3368757 -2.0413777e-10 17.820115 + 4202 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4203 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4204 0 -4.3368757 0 -4.3368757 3.7903427e-10 17.820115 + 4205 0 -4.3368757 0 -4.3368757 8.7857533e-11 17.820115 + 4206 0 -4.3368757 0 -4.3368757 -1.9081887e-10 17.820115 + 4207 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4208 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4209 0 -4.3368757 0 -4.3368757 -2.0412798e-10 17.820115 + 4210 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4211 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4212 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4213 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4214 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4215 0 -4.3368757 0 -4.3368757 1.277719e-10 17.820115 + 4216 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4217 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4218 0 -4.3368757 0 -4.3368757 -2.4404227e-10 17.820115 + 4219 0 -4.3368757 0 -4.3368757 1.277719e-10 17.820115 + 4220 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4221 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4222 0 -4.3368757 0 -4.3368757 -1.9081887e-10 17.820115 + 4223 0 -4.3368757 0 -4.3368757 3.5241606e-10 17.820115 + 4224 0 -4.3368757 0 -4.3368757 -5.5017428e-10 17.820115 + 4225 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4226 0 -4.3368757 0 -4.3368757 -1.7751957e-10 17.820115 + 4227 0 -4.3368757 0 -4.3368757 -1.7751957e-10 17.820115 + 4228 0 -4.3368757 0 -4.3368757 1.1450709e-10 17.820115 + 4229 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4230 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4231 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4232 0 -4.3368757 0 -4.3368757 -5.7679249e-10 17.820115 + 4233 0 -4.3368757 0 -4.3368757 -5.6348339e-10 17.820115 + 4234 0 -4.3368757 0 -4.3368757 3.6572517e-10 17.820115 + 4235 0 -4.3368757 0 -4.3368757 3.7902777e-10 17.820115 + 4236 0 -4.3368757 0 -4.3368757 -5.7679249e-10 17.820115 + 4237 0 -4.3368757 0 -4.3368757 3.7902777e-10 17.820115 + 4238 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4239 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4240 0 -4.3368757 0 -4.3368757 1.411188e-10 17.820115 + 4241 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4242 0 -4.3368757 0 -4.3368757 1.1446279e-10 17.820115 + 4243 0 -4.3368757 0 -4.3368757 1.0119799e-10 17.820115 + 4244 0 -4.3368757 0 -4.3368757 -1.9082867e-10 17.820115 + 4245 0 -4.3368757 0 -4.3368757 3.9233688e-10 17.820115 + 4246 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4247 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4248 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4249 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4250 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4251 0 -4.3368757 0 -4.3368757 1.0115369e-10 17.820115 + 4252 0 -4.3368757 0 -4.3368757 1.0116664e-10 17.820115 + 4253 0 -4.3368757 0 -4.3368757 1.1446279e-10 17.820115 + 4254 0 -4.3368757 0 -4.3368757 1.1450059e-10 17.820115 + 4255 0 -4.3368757 0 -4.3368757 -2.1742406e-10 17.820115 + 4256 0 -4.3368757 0 -4.3368757 7.4548428e-11 17.820115 + 4257 0 -4.3368757 0 -4.3368757 -2.1743708e-10 17.820115 + 4258 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 + 4259 0 -4.3368757 0 -4.3368757 8.7844586e-11 17.820115 +Loop time of 0.402665 on 4 procs for 4259 steps with 1 atoms + +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -4.33687572290858 -4.33687572774504 -4.33687572774504 + Force two-norm initial, final = 0.00080661032 5.9264807e-15 + Force max component initial, final = 0.00046569669 3.9192579e-15 + Final line search alpha, max atom move = 1 3.9192579e-15 + Iterations, force evaluations = 4259 8518 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12945 | 0.13161 | 0.13583 | 0.7 | 32.68 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.083513 | 0.098512 | 0.11322 | 4.3 | 24.47 +Output | 0.032878 | 0.03501 | 0.041178 | 1.9 | 8.69 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.1375 | | | 34.16 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable atmVol equal vol/atoms +variable aLatt equal (vol/atoms)^0.3333333333 + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 4259 0 -4.3368757 0 -4.3368757 4.121405e-10 17.820115 +Loop time of 3.46025e-06 on 4 procs for 0 steps with 1 atoms + +101.1% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.46e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 149.75 ave 150 max 149 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 10 ave 40 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +FullNghs: 20 ave 80 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 80 +Ave neighs/atom = 80 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.33687572774504 eV/atom +print "Reference cohesive energy: -4.337 eV/atom" +Reference cohesive energy: -4.337 eV/atom +print "Atomic volume ${atmVol} A^3" +Atomic volume 17.8201147853823 A^3 +print "Lattice constant ${aLatt} A" +Lattice constant 2.61198191533279 A +print "Reference lattice constant 2.612 A" +Reference lattice constant 2.612 A +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 new file mode 100644 index 0000000000..7ba1798e37 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 1 by 1 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 63 63 63 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.903e-06 on 1 procs for 0 steps with 1 atoms + +157.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.903e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 new file mode 100644 index 0000000000..f5e0ac22d8 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Si single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 2 by 2 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Si.b.meam.sw.spline Si +Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26 +mass * 28.085 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.4 + ghost atom cutoff = 6.4 + binsize = 3.2, bins = 63 63 63 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1.16 | 1.754 | 3.535 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 4.06575e-06 on 4 procs for 0 steps with 1 atoms + +79.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.066e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0.75 ave 1 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Si/sc.in b/examples/PACKAGES/meam_sw_spline/Si/sc.in deleted file mode 100644 index 8c14be356c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/sc.in +++ /dev/null @@ -1,34 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice sc 2.612 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.337 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 2.612 A" -print "====================================================" - - -#dump 1 all custom 1 sc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in b/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in deleted file mode 100644 index 6fea88a931..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/sc_relax.in +++ /dev/null @@ -1,38 +0,0 @@ -# Si fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice sc 2.612 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable atmVol equal vol/atoms -variable aLatt equal (vol/atoms)^0.3333333333 - -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.337 eV/atom" -print "Atomic volume ${atmVol} A^3" -print "Lattice constant ${aLatt} A" -print "Reference lattice constant 2.612 A" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Si/single_atom.in b/examples/PACKAGES/meam_sw_spline/Si/single_atom.in deleted file mode 100644 index 8ed7c7ae4e..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Si/single_atom.in +++ /dev/null @@ -1,27 +0,0 @@ -# Si single atom in vacuum - -units metal -boundary f f f - -atom_style atomic -region box block -100 100 -100 100 -100 100 units box -create_box 1 box -create_atoms 1 single 0 0 0 units box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si -mass * 28.085 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: 0 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline b/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline new file mode 120000 index 0000000000..0bba5b911d --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline @@ -0,0 +1 @@ +../../../../potentials/Ti.meam.sw.spline \ No newline at end of file diff --git a/examples/PACKAGES/meam_sw_spline/Ti/alpha.in b/examples/PACKAGES/meam_sw_spline/Ti/alpha.in deleted file mode 100644 index 5f1c79736d..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/alpha.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti alpha phase (hcp) - -units metal -boundary p p p - -atom_style atomic -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.831 eV/atom" -print "====================================================" - -#dump 1 all custom 1 alpha.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in b/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in deleted file mode 100644 index 726ef3b693..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in +++ /dev/null @@ -1,38 +0,0 @@ -# Ti alpha phase (hcp) - -units metal -boundary p p p - -atom_style atomic -#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -fix relax all box/relax aniso 0 -thermo 1 -minimize 0 0 10000 100000 - -variable cohesive_energy equal pe/atoms -variable lattice_parameter equal lx -variable c_to_a equal lz/lx -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.831 eV/atom" -print "Calculated lattice parameter: ${lattice_parameter} A" -print "Reference lattice parameter: 2.9304 A" -print "C/A ratio: ${c_to_a}" -print "Reference c/a ratio: 1.596" -print "====================================================" - -#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/beta.in b/examples/PACKAGES/meam_sw_spline/Ti/beta.in deleted file mode 100644 index 8569d7f380..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/beta.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti beta phase (bcc) - -units metal -boundary p p p - -atom_style atomic -lattice bcc 3.27169 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.720 eV/atom" -print "====================================================" - -#dump 1 all custom 1 beta.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/fcc.in b/examples/PACKAGES/meam_sw_spline/Ti/fcc.in deleted file mode 100644 index a40cb1acdc..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/fcc.in +++ /dev/null @@ -1,28 +0,0 @@ -# Ti fcc phase - -units metal -boundary p p p - -atom_style atomic -lattice fcc 4.147029 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.792 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 fcc.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in b/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in deleted file mode 100644 index 1487b06e8c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in +++ /dev/null @@ -1,28 +0,0 @@ -# Ti omega phase (hexagonal) - -units metal -boundary p p p - -atom_style atomic -lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.435 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.alpha b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha new file mode 100644 index 0000000000..2aff0624ed --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha @@ -0,0 +1,27 @@ +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.831 eV/atom" +print "====================================================" + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation new file mode 100644 index 0000000000..56301d6ab0 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation @@ -0,0 +1,38 @@ +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.831 eV/atom" +print "Calculated lattice parameter: ${lattice_parameter} A" +print "Reference lattice parameter: 2.9304 A" +print "C/A ratio: ${c_to_a}" +print "Reference c/a ratio: 1.596" +print "====================================================" + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.beta b/examples/PACKAGES/meam_sw_spline/Ti/in.beta new file mode 100644 index 0000000000..e73f8ed2b6 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.beta @@ -0,0 +1,27 @@ +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.720 eV/atom" +print "====================================================" + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in b/examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw similarity index 58% rename from examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in rename to examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw index 1816dc0dee..bb73b2d264 100644 --- a/examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw @@ -1,22 +1,22 @@ # bulk Ti lattice -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z -units metal -atom_style atomic +units metal +atom_style atomic variable a equal 2.28806 variable covera equal 1.58111 variable sqrt3 equal sqrt(3.) variable theta equal PI/2. -variable cos_theta equal cos(${theta}) -variable sin_theta equal sin(${theta}) +variable cos_theta equal round(cos(${theta})) +variable sin_theta equal round(sin(${theta})) variable Dx equal 1. variable Dy equal ${covera} variable Dz equal sqrt(3.) @@ -32,30 +32,30 @@ lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} & spacing ${Dx} ${Dy} ${Dz} & origin 0.25 0.25 0.15 -variable Xlo equal -round(90./(${a}*${Dx})) -variable Xhi equal round(90./(${a}*${Dx})) -variable Ylo equal -round(90./(${a}*${Dy})) -variable Yhi equal round(90./(${a}*${Dy})) -variable Zlo equal -round(30./(${a}*${Dz})) -variable Zhi equal round(30./(${a}*${Dz})) +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xhi equal round(9./(${a}*${Dx})) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Yhi equal round(9./(${a}*${Dy})) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zhi equal round(3./(${a}*${Dz})) region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 boundary p p p -create_box 1 box -create_atoms 1 box +create_box 1 box +create_atoms 1 box pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti +pair_coeff * * Ti.meam.sw.spline Ti mass * 47.90 -velocity all create 300.0 376847 loop geom +velocity all create 300.0 376847 loop geom -neighbor 1.0 bin +neighbor 1.0 bin neigh_modify every 1 delay 5 check yes -fix 1 all nve +fix 1 all nve thermo 1 thermo_style custom step vol etotal press pxx pyy pxz @@ -67,8 +67,8 @@ thermo_modify format 6 %14.8f thermo_modify format 7 %14.8f -timestep 0.002 -thermo 10 +timestep 0.002 +thermo 10 -run 20000 +run 2000 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.fcc b/examples/PACKAGES/meam_sw_spline/Ti/in.fcc new file mode 100644 index 0000000000..7c440f9027 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.fcc @@ -0,0 +1,28 @@ +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.792 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal b/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal new file mode 100644 index 0000000000..4f10b9bdc7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal @@ -0,0 +1,28 @@ +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.435 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.omega b/examples/PACKAGES/meam_sw_spline/Ti/in.omega new file mode 100644 index 0000000000..e0117ae376 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.omega @@ -0,0 +1,27 @@ +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: -4.836 eV/atom" +print "====================================================" + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom b/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom new file mode 100644 index 0000000000..5088354fce --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/in.single_atom @@ -0,0 +1,27 @@ +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +create_atoms 1 single 0 0 0 units box + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 + +print "====================================================" +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +print "Reference cohesive energy: 0 eV/atom" +print "====================================================" + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 new file mode 100644 index 0000000000..bfe9dc6405 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.324733 0 -19.324733 -214.33961 +Loop time of 1.853e-06 on 1 procs for 0 steps with 4 atoms + +107.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.853e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 208 ave 208 max 208 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 416 ave 416 max 416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118326640309 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 new file mode 100644 index 0000000000..f757be4331 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.324733 0 -19.324733 -214.33961 +Loop time of 7.63575e-06 on 4 procs for 0 steps with 4 atoms + +75.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 7.636e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 52 ave 52 max 52 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 104 ave 104 max 104 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118326640308 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 new file mode 100644 index 0000000000..4d17d2fef1 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 @@ -0,0 +1,3567 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.85 | 4.85 | 4.85 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -19.186187 0 -19.186187 -52654.105 74.135408 + 1 0 -19.186725 0 -19.186725 -52527.113 74.121586 + 2 0 -19.187261 0 -19.187261 -52400.121 74.107782 + 3 0 -19.187796 0 -19.187796 -52273.129 74.093995 + 4 0 -19.18833 0 -19.18833 -52146.139 74.080225 + 5 0 -19.188862 0 -19.188862 -52019.151 74.066473 + 6 0 -19.189393 0 -19.189393 -51892.165 74.052739 + 7 0 -19.189922 0 -19.189922 -51765.183 74.039023 + 8 0 -19.19045 0 -19.19045 -51638.205 74.025324 + 9 0 -19.190976 0 -19.190976 -51511.232 74.011642 + 10 0 -19.191501 0 -19.191501 -51384.265 73.997979 + 11 0 -19.192024 0 -19.192024 -51257.305 73.984333 + 12 0 -19.192546 0 -19.192546 -51130.351 73.970705 + 13 0 -19.193067 0 -19.193067 -51003.406 73.957094 + 14 0 -19.193586 0 -19.193586 -50876.469 73.943502 + 15 0 -19.194103 0 -19.194103 -50749.542 73.929927 + 16 0 -19.19462 0 -19.19462 -50622.625 73.916369 + 17 0 -19.195134 0 -19.195134 -50495.719 73.90283 + 18 0 -19.195648 0 -19.195648 -50368.824 73.889309 + 19 0 -19.19616 0 -19.19616 -50241.942 73.875805 + 20 0 -19.19667 0 -19.19667 -50115.073 73.862319 + 21 0 -19.197179 0 -19.197179 -49988.218 73.848851 + 22 0 -19.197687 0 -19.197687 -49861.378 73.835401 + 23 0 -19.198193 0 -19.198193 -49734.553 73.821968 + 24 0 -19.198698 0 -19.198698 -49607.744 73.808554 + 25 0 -19.199202 0 -19.199202 -49480.953 73.795157 + 26 0 -19.199704 0 -19.199704 -49354.178 73.781779 + 27 0 -19.200204 0 -19.200204 -49227.422 73.768418 + 28 0 -19.200704 0 -19.200704 -49100.685 73.755075 + 29 0 -19.201201 0 -19.201201 -48973.968 73.741751 + 30 0 -19.201698 0 -19.201698 -48847.272 73.728444 + 31 0 -19.202193 0 -19.202193 -48720.597 73.715155 + 32 0 -19.202687 0 -19.202687 -48593.943 73.701884 + 33 0 -19.203179 0 -19.203179 -48467.313 73.688632 + 34 0 -19.20367 0 -19.20367 -48340.706 73.675397 + 35 0 -19.204159 0 -19.204159 -48214.123 73.66218 + 36 0 -19.204647 0 -19.204647 -48087.566 73.648982 + 37 0 -19.205134 0 -19.205134 -47961.034 73.635801 + 38 0 -19.20562 0 -19.20562 -47834.528 73.622639 + 39 0 -19.206104 0 -19.206104 -47708.05 73.609495 + 40 0 -19.206586 0 -19.206586 -47581.599 73.596368 + 41 0 -19.207067 0 -19.207067 -47455.177 73.58326 + 42 0 -19.207547 0 -19.207547 -47328.785 73.570171 + 43 0 -19.208026 0 -19.208026 -47202.423 73.557099 + 44 0 -19.208503 0 -19.208503 -47076.091 73.544045 + 45 0 -19.208979 0 -19.208979 -46949.791 73.53101 + 46 0 -19.209453 0 -19.209453 -46823.524 73.517993 + 47 0 -19.209927 0 -19.209927 -46697.289 73.504994 + 48 0 -19.210398 0 -19.210398 -46571.088 73.492013 + 49 0 -19.210869 0 -19.210869 -46444.922 73.479051 + 50 0 -19.211338 0 -19.211338 -46318.791 73.466107 + 51 0 -19.211806 0 -19.211806 -46192.696 73.453181 + 52 0 -19.212272 0 -19.212272 -46066.637 73.440273 + 53 0 -19.212737 0 -19.212737 -45940.617 73.427384 + 54 0 -19.213201 0 -19.213201 -45814.634 73.414513 + 55 0 -19.213663 0 -19.213663 -45688.69 73.401661 + 56 0 -19.214124 0 -19.214124 -45562.785 73.388826 + 57 0 -19.214584 0 -19.214584 -45436.921 73.37601 + 58 0 -19.215043 0 -19.215043 -45311.098 73.363213 + 59 0 -19.2155 0 -19.2155 -45185.2 73.350434 + 60 0 -19.215956 0 -19.215956 -45059.109 73.337673 + 61 0 -19.21641 0 -19.21641 -44932.827 73.32493 + 62 0 -19.216863 0 -19.216863 -44806.355 73.312206 + 63 0 -19.217315 0 -19.217315 -44679.693 73.299501 + 64 0 -19.217766 0 -19.217766 -44552.844 73.286813 + 65 0 -19.218215 0 -19.218215 -44425.808 73.274145 + 66 0 -19.218663 0 -19.218663 -44298.587 73.261494 + 67 0 -19.219109 0 -19.219109 -44171.181 73.248862 + 68 0 -19.219555 0 -19.219555 -44043.595 73.236249 + 69 0 -19.219999 0 -19.219999 -43915.928 73.223653 + 70 0 -19.220441 0 -19.220441 -43788.226 73.211077 + 71 0 -19.220883 0 -19.220883 -43660.491 73.198518 + 72 0 -19.221323 0 -19.221323 -43532.724 73.185978 + 73 0 -19.221761 0 -19.221761 -43404.926 73.173457 + 74 0 -19.222199 0 -19.222199 -43277.098 73.160954 + 75 0 -19.222635 0 -19.222635 -43149.24 73.148469 + 76 0 -19.22307 0 -19.22307 -43021.355 73.136003 + 77 0 -19.223503 0 -19.223503 -42893.443 73.123556 + 78 0 -19.223936 0 -19.223936 -42765.506 73.111127 + 79 0 -19.224367 0 -19.224367 -42637.543 73.098716 + 80 0 -19.224796 0 -19.224796 -42509.558 73.086324 + 81 0 -19.225225 0 -19.225225 -42381.55 73.073951 + 82 0 -19.225652 0 -19.225652 -42253.52 73.061596 + 83 0 -19.226077 0 -19.226077 -42125.47 73.049259 + 84 0 -19.226502 0 -19.226502 -41997.402 73.036941 + 85 0 -19.226925 0 -19.226925 -41869.315 73.024642 + 86 0 -19.227347 0 -19.227347 -41741.211 73.012362 + 87 0 -19.227768 0 -19.227768 -41613.091 73.0001 + 88 0 -19.228187 0 -19.228187 -41484.957 72.987856 + 89 0 -19.228605 0 -19.228605 -41356.809 72.975632 + 90 0 -19.229022 0 -19.229022 -41228.649 72.963426 + 91 0 -19.229438 0 -19.229438 -41100.477 72.951238 + 92 0 -19.229852 0 -19.229852 -40972.295 72.939069 + 93 0 -19.230265 0 -19.230265 -40844.103 72.926919 + 94 0 -19.230677 0 -19.230677 -40715.903 72.914788 + 95 0 -19.231087 0 -19.231087 -40587.697 72.902675 + 96 0 -19.231497 0 -19.231497 -40459.484 72.890582 + 97 0 -19.231905 0 -19.231905 -40331.267 72.878506 + 98 0 -19.232311 0 -19.232311 -40203.046 72.86645 + 99 0 -19.232717 0 -19.232717 -40074.822 72.854412 + 100 0 -19.233121 0 -19.233121 -39946.597 72.842393 + 101 0 -19.233524 0 -19.233524 -39818.371 72.830393 + 102 0 -19.233926 0 -19.233926 -39690.147 72.818412 + 103 0 -19.234326 0 -19.234326 -39561.924 72.80645 + 104 0 -19.234725 0 -19.234725 -39433.704 72.794506 + 105 0 -19.235123 0 -19.235123 -39305.488 72.782581 + 106 0 -19.23552 0 -19.23552 -39177.277 72.770675 + 107 0 -19.235916 0 -19.235916 -39049.072 72.758788 + 108 0 -19.23631 0 -19.23631 -38920.875 72.74692 + 109 0 -19.236703 0 -19.236703 -38792.687 72.735071 + 110 0 -19.237095 0 -19.237095 -38664.508 72.723241 + 111 0 -19.237486 0 -19.237486 -38536.339 72.711429 + 112 0 -19.237875 0 -19.237875 -38408.183 72.699637 + 113 0 -19.238263 0 -19.238263 -38280.054 72.687863 + 114 0 -19.23865 0 -19.23865 -38151.984 72.676109 + 115 0 -19.239036 0 -19.239036 -38023.973 72.664373 + 116 0 -19.23942 0 -19.23942 -37896.022 72.652656 + 117 0 -19.239804 0 -19.239804 -37768.133 72.640959 + 118 0 -19.240186 0 -19.240186 -37640.306 72.62928 + 119 0 -19.240567 0 -19.240567 -37512.541 72.617621 + 120 0 -19.240946 0 -19.240946 -37384.84 72.60598 + 121 0 -19.241325 0 -19.241325 -37257.203 72.594359 + 122 0 -19.241702 0 -19.241702 -37129.632 72.582756 + 123 0 -19.242078 0 -19.242078 -37002.126 72.571173 + 124 0 -19.242453 0 -19.242453 -36874.688 72.559608 + 125 0 -19.242827 0 -19.242827 -36747.317 72.548063 + 126 0 -19.243199 0 -19.243199 -36620.014 72.536537 + 127 0 -19.243571 0 -19.243571 -36492.781 72.52503 + 128 0 -19.243941 0 -19.243941 -36365.617 72.513542 + 129 0 -19.24431 0 -19.24431 -36238.525 72.502073 + 130 0 -19.244678 0 -19.244678 -36111.504 72.490623 + 131 0 -19.245044 0 -19.245044 -35984.556 72.479192 + 132 0 -19.24541 0 -19.24541 -35857.681 72.467781 + 133 0 -19.245774 0 -19.245774 -35730.88 72.456388 + 134 0 -19.246137 0 -19.246137 -35604.154 72.445015 + 135 0 -19.246499 0 -19.246499 -35477.504 72.433661 + 136 0 -19.24686 0 -19.24686 -35350.93 72.422326 + 137 0 -19.247219 0 -19.247219 -35224.434 72.411011 + 138 0 -19.247578 0 -19.247578 -35098.016 72.399714 + 139 0 -19.247935 0 -19.247935 -34971.677 72.388437 + 140 0 -19.248291 0 -19.248291 -34845.417 72.377179 + 141 0 -19.248646 0 -19.248646 -34719.239 72.36594 + 142 0 -19.249 0 -19.249 -34593.141 72.35472 + 143 0 -19.249353 0 -19.249353 -34467.126 72.34352 + 144 0 -19.249704 0 -19.249704 -34341.194 72.332339 + 145 0 -19.250055 0 -19.250055 -34215.346 72.321177 + 146 0 -19.250404 0 -19.250404 -34089.583 72.310034 + 147 0 -19.250752 0 -19.250752 -33963.905 72.298911 + 148 0 -19.251099 0 -19.251099 -33838.314 72.287807 + 149 0 -19.251445 0 -19.251445 -33712.81 72.276722 + 150 0 -19.25179 0 -19.25179 -33587.394 72.265657 + 151 0 -19.252133 0 -19.252133 -33462.066 72.254611 + 152 0 -19.252476 0 -19.252476 -33336.829 72.243584 + 153 0 -19.252817 0 -19.252817 -33211.682 72.232577 + 154 0 -19.253158 0 -19.253158 -33086.626 72.221589 + 155 0 -19.253497 0 -19.253497 -32961.662 72.210621 + 156 0 -19.253835 0 -19.253835 -32836.791 72.199672 + 157 0 -19.254172 0 -19.254172 -32712.014 72.188742 + 158 0 -19.254508 0 -19.254508 -32587.332 72.177832 + 159 0 -19.254842 0 -19.254842 -32462.745 72.166941 + 160 0 -19.255176 0 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-19.324735 -3.0150787e-11 69.587141 + 3402 0 -19.324735 0 -19.324735 1.1145515e-10 69.587141 + 3403 0 -19.324735 0 -19.324735 1.4522303e-10 69.587141 + 3404 0 -19.324735 0 -19.324735 -1.1998324e-10 69.587141 + 3405 0 -19.324735 0 -19.324735 1.4522303e-10 69.587141 + 3406 0 -19.324735 0 -19.324735 -8.5196046e-11 69.587141 + 3407 0 -19.324735 0 -19.324735 2.1608549e-11 69.587141 + 3408 0 -19.324735 0 -19.324735 -1.4154186e-10 69.587141 + 3409 0 -19.324735 0 -19.324735 -1.4940095e-10 69.587141 + 3410 0 -19.324735 0 -19.324735 -9.8061824e-11 69.587141 + 3411 0 -19.324735 0 -19.324735 9.0820143e-11 69.587141 + 3412 0 -19.324735 0 -19.324735 5.0507872e-11 69.587141 + 3413 0 -19.324735 0 -19.324735 6.0218364e-11 69.587141 + 3414 0 -19.324735 0 -19.324735 -9.2515111e-11 69.587141 + 3415 0 -19.324735 0 -19.324735 -9.5091262e-11 69.587141 + 3416 0 -19.324735 0 -19.324735 -1.2408212e-10 69.587141 + 3417 0 -19.324735 0 -19.324735 2.7185633e-10 69.587141 + 3418 0 -19.324735 0 -19.324735 -3.8475848e-11 69.587141 + 3419 0 -19.324735 0 -19.324735 -9.5091262e-11 69.587141 + 3420 0 -19.324735 0 -19.324735 -1.0926841e-10 69.587141 + 3421 0 -19.324735 0 -19.324735 1.4819359e-10 69.587141 + 3422 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 + 3423 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 +Loop time of 1.06201 on 1 procs for 3423 steps with 4 atoms + +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -19.1861867348158 -19.3247351111814 -19.3247351111814 + Force two-norm initial, final = 4.5945611 3.5266103e-15 + Force max component initial, final = 3.9200702 2.0376244e-15 + Final line search alpha, max atom move = 1 2.0376244e-15 + Iterations, force evaluations = 3423 6236 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.98145 | 0.98145 | 0.98145 | 0.0 | 92.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 1.33 +Output | 0.021117 | 0.021117 | 0.021117 | 0.0 | 1.99 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.04531 | | | 4.27 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 172 ave 172 max 172 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 344 ave 344 max 344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 3423 0 -19.324735 0 -19.324735 -1.7758468e-11 69.587141 +Loop time of 1.173e-06 on 1 procs for 0 steps with 4 atoms + +255.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.173e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 412 ave 412 max 412 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 208 ave 208 max 208 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 416 ave 416 max 416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118377779534 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.9304937210165 A +print "Reference lattice parameter: 2.9304 A" +Reference lattice parameter: 2.9304 A +print "C/A ratio: ${c_to_a}" +C/A ratio: 1.59641567225833 +print "Reference c/a ratio: 1.596" +Reference c/a ratio: 1.596 +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 new file mode 100644 index 0000000000..f9b16bf4f3 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 @@ -0,0 +1,1187 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti alpha phase (hcp) + +units metal +boundary p p p + +atom_style atomic +#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +fix relax all box/relax aniso 0 +thermo 1 +minimize 0 0 10000 100000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 4.872 | 4.872 | 4.872 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 -19.186187 0 -19.186187 -52654.105 74.135408 + 1 0 -19.186725 0 -19.186725 -52527.113 74.121586 + 2 0 -19.187261 0 -19.187261 -52400.121 74.107782 + 3 0 -19.187796 0 -19.187796 -52273.129 74.093995 + 4 0 -19.18833 0 -19.18833 -52146.139 74.080225 + 5 0 -19.188862 0 -19.188862 -52019.151 74.066473 + 6 0 -19.189393 0 -19.189393 -51892.165 74.052739 + 7 0 -19.189922 0 -19.189922 -51765.183 74.039023 + 8 0 -19.19045 0 -19.19045 -51638.205 74.025324 + 9 0 -19.190976 0 -19.190976 -51511.232 74.011642 + 10 0 -19.191501 0 -19.191501 -51384.265 73.997979 + 11 0 -19.192024 0 -19.192024 -51257.305 73.984333 + 12 0 -19.192546 0 -19.192546 -51130.351 73.970705 + 13 0 -19.193067 0 -19.193067 -51003.406 73.957094 + 14 0 -19.193586 0 -19.193586 -50876.469 73.943502 + 15 0 -19.194103 0 -19.194103 -50749.542 73.929927 + 16 0 -19.19462 0 -19.19462 -50622.625 73.916369 + 17 0 -19.195134 0 -19.195134 -50495.719 73.90283 + 18 0 -19.195648 0 -19.195648 -50368.824 73.889309 + 19 0 -19.19616 0 -19.19616 -50241.942 73.875805 + 20 0 -19.19667 0 -19.19667 -50115.073 73.862319 + 21 0 -19.197179 0 -19.197179 -49988.218 73.848851 + 22 0 -19.197687 0 -19.197687 -49861.378 73.835401 + 23 0 -19.198193 0 -19.198193 -49734.553 73.821968 + 24 0 -19.198698 0 -19.198698 -49607.744 73.808554 + 25 0 -19.199202 0 -19.199202 -49480.953 73.795157 + 26 0 -19.199704 0 -19.199704 -49354.178 73.781779 + 27 0 -19.200204 0 -19.200204 -49227.422 73.768418 + 28 0 -19.200704 0 -19.200704 -49100.685 73.755075 + 29 0 -19.201201 0 -19.201201 -48973.968 73.741751 + 30 0 -19.201698 0 -19.201698 -48847.272 73.728444 + 31 0 -19.202193 0 -19.202193 -48720.597 73.715155 + 32 0 -19.202687 0 -19.202687 -48593.943 73.701884 + 33 0 -19.203179 0 -19.203179 -48467.313 73.688632 + 34 0 -19.20367 0 -19.20367 -48340.706 73.675397 + 35 0 -19.204159 0 -19.204159 -48214.123 73.66218 + 36 0 -19.204647 0 -19.204647 -48087.566 73.648982 + 37 0 -19.205134 0 -19.205134 -47961.034 73.635801 + 38 0 -19.20562 0 -19.20562 -47834.528 73.622639 + 39 0 -19.206104 0 -19.206104 -47708.05 73.609495 + 40 0 -19.206586 0 -19.206586 -47581.599 73.596368 + 41 0 -19.207067 0 -19.207067 -47455.177 73.58326 + 42 0 -19.207547 0 -19.207547 -47328.785 73.570171 + 43 0 -19.208026 0 -19.208026 -47202.423 73.557099 + 44 0 -19.208503 0 -19.208503 -47076.091 73.544045 + 45 0 -19.208979 0 -19.208979 -46949.791 73.53101 + 46 0 -19.209453 0 -19.209453 -46823.524 73.517993 + 47 0 -19.209927 0 -19.209927 -46697.289 73.504994 + 48 0 -19.210398 0 -19.210398 -46571.088 73.492013 + 49 0 -19.210869 0 -19.210869 -46444.922 73.479051 + 50 0 -19.211338 0 -19.211338 -46318.791 73.466107 + 51 0 -19.211806 0 -19.211806 -46192.696 73.453181 + 52 0 -19.212272 0 -19.212272 -46066.637 73.440273 + 53 0 -19.212737 0 -19.212737 -45940.617 73.427384 + 54 0 -19.213201 0 -19.213201 -45814.634 73.414513 + 55 0 -19.213663 0 -19.213663 -45688.69 73.401661 + 56 0 -19.214124 0 -19.214124 -45562.785 73.388826 + 57 0 -19.214584 0 -19.214584 -45436.921 73.37601 + 58 0 -19.215043 0 -19.215043 -45311.098 73.363213 + 59 0 -19.2155 0 -19.2155 -45185.2 73.350434 + 60 0 -19.215956 0 -19.215956 -45059.109 73.337673 + 61 0 -19.21641 0 -19.21641 -44932.827 73.32493 + 62 0 -19.216863 0 -19.216863 -44806.355 73.312206 + 63 0 -19.217315 0 -19.217315 -44679.693 73.299501 + 64 0 -19.217766 0 -19.217766 -44552.844 73.286813 + 65 0 -19.218215 0 -19.218215 -44425.808 73.274145 + 66 0 -19.218663 0 -19.218663 -44298.587 73.261494 + 67 0 -19.219109 0 -19.219109 -44171.181 73.248862 + 68 0 -19.219555 0 -19.219555 -44043.595 73.236249 + 69 0 -19.219999 0 -19.219999 -43915.928 73.223653 + 70 0 -19.220441 0 -19.220441 -43788.226 73.211077 + 71 0 -19.220883 0 -19.220883 -43660.491 73.198518 + 72 0 -19.221323 0 -19.221323 -43532.724 73.185978 + 73 0 -19.221761 0 -19.221761 -43404.926 73.173457 + 74 0 -19.222199 0 -19.222199 -43277.098 73.160954 + 75 0 -19.222635 0 -19.222635 -43149.24 73.148469 + 76 0 -19.22307 0 -19.22307 -43021.355 73.136003 + 77 0 -19.223503 0 -19.223503 -42893.443 73.123556 + 78 0 -19.223936 0 -19.223936 -42765.506 73.111127 + 79 0 -19.224367 0 -19.224367 -42637.543 73.098716 + 80 0 -19.224796 0 -19.224796 -42509.558 73.086324 + 81 0 -19.225225 0 -19.225225 -42381.55 73.073951 + 82 0 -19.225652 0 -19.225652 -42253.52 73.061596 + 83 0 -19.226077 0 -19.226077 -42125.47 73.049259 + 84 0 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+ 1041 0 -19.324735 0 -19.324735 6.2336579e-11 69.587141 + 1042 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 + 1043 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 +Loop time of 0.150191 on 4 procs for 1043 steps with 4 atoms + +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = quadratic factors are zero + Energy initial, next-to-last, final = + -19.1861867348158 -19.3247351111814 -19.3247351111814 + Force two-norm initial, final = 4.5945611 2.9927541e-15 + Force max component initial, final = 3.9200702 1.4432899e-15 + Final line search alpha, max atom move = 1 1.4432899e-15 + Iterations, force evaluations = 1043 1476 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.089089 | 0.089556 | 0.090042 | 0.1 | 59.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.020347 | 0.020795 | 0.021239 | 0.3 | 13.85 +Output | 0.010127 | 0.011086 | 0.012102 | 0.7 | 7.38 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02875 | | | 19.14 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 43 ave 43 max 43 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 86 ave 86 max 86 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +variable cohesive_energy equal pe/atoms +variable lattice_parameter equal lx +variable c_to_a equal lz/lx +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 1043 0 -19.324735 0 -19.324735 -4.6001569e-12 69.587141 +Loop time of 2.4425e-06 on 4 procs for 0 steps with 4 atoms + +112.6% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.442e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 317.5 ave 318 max 317 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 52 ave 52 max 52 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 104 ave 104 max 104 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 416 +Ave neighs/atom = 104 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.83118377779534 eV/atom +print "Reference cohesive energy: -4.831 eV/atom" +Reference cohesive energy: -4.831 eV/atom +print "Calculated lattice parameter: ${lattice_parameter} A" +Calculated lattice parameter: 2.9304937210165 A +print "Reference lattice parameter: 2.9304 A" +Reference lattice parameter: 2.9304 A +print "C/A ratio: ${c_to_a}" +C/A ratio: 1.59641567225833 +print "Reference c/a ratio: 1.596" +Reference c/a ratio: 1.596 +print "====================================================" +==================================================== + +#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 new file mode 100644 index 0000000000..84513c9cd8 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +Lattice spacing in x,y,z = 3.27169 3.27169 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -9.4401327 0 -9.4401327 -116.39305 +Loop time of 1.843e-06 on 1 procs for 0 steps with 2 atoms + +108.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.843e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 339 ave 339 max 339 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 112 ave 112 max 112 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 224 ave 224 max 224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 224 +Ave neighs/atom = 112 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.72006633828534 eV/atom +print "Reference cohesive energy: -4.720 eV/atom" +Reference cohesive energy: -4.720 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 new file mode 100644 index 0000000000..287628ca4f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti beta phase (bcc) + +units metal +boundary p p p + +atom_style atomic +lattice bcc 3.27169 +Lattice spacing in x,y,z = 3.27169 3.27169 3.27169 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -9.4401327 0 -9.4401327 -116.39305 +Loop time of 3.81775e-06 on 4 procs for 0 steps with 2 atoms + +91.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.818e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 274.5 ave 275 max 274 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 28 ave 56 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 56 ave 112 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 224 +Ave neighs/atom = 112 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.72006633828534 eV/atom +print "Reference cohesive energy: -4.720 eV/atom" +Reference cohesive energy: -4.720 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 beta.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 new file mode 100644 index 0000000000..c32d6b82e1 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 @@ -0,0 +1,358 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Ti lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +variable a equal 2.28806 +variable covera equal 1.58111 +variable sqrt3 equal sqrt(3.) +variable theta equal PI/2. +variable cos_theta equal round(cos(${theta})) +variable cos_theta equal round(cos(1.5707963267949)) +variable sin_theta equal round(sin(${theta})) +variable sin_theta equal round(sin(1.5707963267949)) +variable Dx equal 1. +variable Dy equal ${covera} +variable Dy equal 1.58111 +variable Dz equal sqrt(3.) + +lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15 +Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362 + +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xlo equal -round(9./(2.28806*${Dx})) +variable Xlo equal -round(9./(2.28806*1)) +variable Xhi equal round(9./(${a}*${Dx})) +variable Xhi equal round(9./(2.28806*${Dx})) +variable Xhi equal round(9./(2.28806*1)) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Ylo equal -round(9./(2.28806*${Dy})) +variable Ylo equal -round(9./(2.28806*1.58111)) +variable Yhi equal round(9./(${a}*${Dy})) +variable Yhi equal round(9./(2.28806*${Dy})) +variable Yhi equal round(9./(2.28806*1.58111)) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zlo equal -round(3./(2.28806*${Dz})) +variable Zlo equal -round(3./(2.28806*1.73205080756888)) +variable Zhi equal round(3./(${a}*${Dz})) +variable Zhi equal round(3./(2.28806*${Dz})) +variable Zhi equal round(3./(2.28806*1.73205080756888)) + +region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0 + +boundary p p p + +create_box 1 box +Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms + using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 6 5 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.91 | 3.91 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 2099.44698923 141.95084453 2770269.20500733 1849461.67282887 4612443.51948809 -200.92314181 + 10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424 + 20 2099.44698923 140.14870590 2034227.20290597 2181759.00797868 1957240.30079100 -24556.64622746 + 30 2099.44698923 141.93445362 2143757.61334882 2130997.29062662 2194778.91443186 -2919.77630179 + 40 2099.44698923 142.77365516 2147955.66088043 2109635.72653715 2156587.62644743 -14244.60118806 + 50 2099.44698923 142.87043233 2033334.38628842 1937442.59449182 2075504.44620003 37419.59959355 + 60 2099.44698923 142.38830676 2138363.39987139 2004531.45133533 2210079.04632844 -163393.77296844 + 70 2099.44698923 142.29741561 2074195.97510129 2006685.04815304 2111763.84115527 77094.68966752 + 80 2099.44698923 142.49220468 2123101.40630001 2047646.63928723 2197988.27561128 -18271.98124007 + 90 2099.44698923 142.67434162 2223896.82123570 2253076.13758682 2250603.62272739 -114786.38067562 + 100 2099.44698923 144.11596935 2221059.47057083 2166972.05033758 2124132.88128236 14103.01463135 + 110 2099.44698923 144.59582155 2178294.89834435 2136419.99945026 2293362.65352157 83796.79384278 + 120 2099.44698923 145.31467921 2088728.12438738 2073042.17202669 2099497.34361092 18785.33875339 + 130 2099.44698923 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177.98638560 2050837.55770902 2048454.09614426 2087208.10668847 -13898.23829272 + 1930 2099.44698923 178.93053376 2048451.40218711 1893347.24530875 2168389.36568868 49250.32625701 + 1940 2099.44698923 177.67065278 2003989.31997591 1961857.54065587 2030080.76278604 -6629.82955803 + 1950 2099.44698923 177.85891746 1988335.82805743 1967759.98325713 1907343.68480253 45814.50149073 + 1960 2099.44698923 177.62160576 2111910.66096559 2159786.98657515 2103028.53323572 51946.56425808 + 1970 2099.44698923 176.27935973 2127731.34314723 2178583.14275802 2056629.63951371 -87198.67992398 + 1980 2099.44698923 176.80499887 2156411.08886277 2172212.65624708 2155875.63215539 65355.23567098 + 1990 2099.44698923 178.35434641 2100169.69201692 2092393.03883065 2073013.15142734 47946.05896865 + 2000 2099.44698923 179.03920352 2085120.39659205 2119204.00544264 2038171.77865358 -4801.17973982 +Loop time of 87.4745 on 1 procs for 2000 steps with 256 atoms + +Performance: 3.951 ns/day, 6.075 hours/ns, 22.864 timesteps/s, 5.853 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 86.87 | 86.87 | 86.87 | 0.0 | 99.31 +Neigh | 0.55118 | 0.55118 | 0.55118 | 0.0 | 0.63 +Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.04 +Output | 0.0056033 | 0.0056033 | 0.0056033 | 0.0 | 0.01 +Modify | 0.0070439 | 0.0070439 | 0.0070439 | 0.0 | 0.01 +Other | | 0.008988 | | | 0.01 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1935 ave 1935 max 1935 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 17836 ave 17836 max 17836 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 35672 ave 35672 max 35672 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 35672 +Ave neighs/atom = 139.34375 +Neighbor list builds = 397 +Dangerous builds = 391 + +Total wall time: 0:01:27 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 new file mode 100644 index 0000000000..76250350af --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 @@ -0,0 +1,358 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# bulk Ti lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +variable a equal 2.28806 +variable covera equal 1.58111 +variable sqrt3 equal sqrt(3.) +variable theta equal PI/2. +variable cos_theta equal round(cos(${theta})) +variable cos_theta equal round(cos(1.5707963267949)) +variable sin_theta equal round(sin(${theta})) +variable sin_theta equal round(sin(1.5707963267949)) +variable Dx equal 1. +variable Dy equal ${covera} +variable Dy equal 1.58111 +variable Dz equal sqrt(3.) + +lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15 +lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15 +Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362 + +variable Xlo equal -round(9./(${a}*${Dx})) +variable Xlo equal -round(9./(2.28806*${Dx})) +variable Xlo equal -round(9./(2.28806*1)) +variable Xhi equal round(9./(${a}*${Dx})) +variable Xhi equal round(9./(2.28806*${Dx})) +variable Xhi equal round(9./(2.28806*1)) +variable Ylo equal -round(9./(${a}*${Dy})) +variable Ylo equal -round(9./(2.28806*${Dy})) +variable Ylo equal -round(9./(2.28806*1.58111)) +variable Yhi equal round(9./(${a}*${Dy})) +variable Yhi equal round(9./(2.28806*${Dy})) +variable Yhi equal round(9./(2.28806*1.58111)) +variable Zlo equal -round(3./(${a}*${Dz})) +variable Zlo equal -round(3./(2.28806*${Dz})) +variable Zlo equal -round(3./(2.28806*1.73205080756888)) +variable Zhi equal round(3./(${a}*${Dz})) +variable Zhi equal round(3./(2.28806*${Dz})) +variable Zhi equal round(3./(2.28806*1.73205080756888)) + +region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0 +region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0 + +boundary p p p + +create_box 1 box +Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms + using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +velocity all create 300.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +thermo 1 +thermo_style custom step vol etotal press pxx pyy pxz +thermo_modify format 2 %14.8f +thermo_modify format 3 %14.8f +thermo_modify format 4 %14.8f +thermo_modify format 5 %14.8f +thermo_modify format 6 %14.8f +thermo_modify format 7 %14.8f + + +timestep 0.002 +thermo 10 + +run 2000 +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 6 5 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.858 | 3.858 | 3.858 Mbytes + Step Volume TotEng Press Pxx Pyy Pxz + 0 2099.44698923 141.95084453 2770269.20500732 1849461.67282887 4612443.51948808 -200.92314181 + 10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424 + 20 2099.44698923 140.14870590 2034227.20290596 2181759.00797869 1957240.30079099 -24556.64622746 + 30 2099.44698923 141.93445362 2143757.61334881 2130997.29062662 2194778.91443186 -2919.77630181 + 40 2099.44698923 142.77365516 2147955.66088040 2109635.72653706 2156587.62644742 -14244.60118813 + 50 2099.44698923 142.87043233 2033334.38628833 1937442.59449175 2075504.44619994 37419.59959355 + 60 2099.44698923 142.38830676 2138363.39987169 2004531.45133575 2210079.04632873 -163393.77296846 + 70 2099.44698923 142.29741561 2074195.97510078 2006685.04815312 2111763.84115463 77094.68966760 + 80 2099.44698923 142.49220468 2123101.40630225 2047646.63928832 2197988.27561440 -18271.98124070 + 90 2099.44698923 142.67434162 2223896.82123525 2253076.13758849 2250603.62272579 -114786.38067492 + 100 2099.44698923 144.11596935 2221059.47057347 2166972.05033401 2124132.88129360 14103.01464350 + 110 2099.44698923 144.59582155 2178294.89836371 2136419.99948096 2293362.65354383 83796.79380109 + 120 2099.44698923 145.31467921 2088728.12433774 2073042.17194525 2099497.34358516 18785.33874898 + 130 2099.44698923 145.06214272 2057214.50998047 1975241.78773798 2142250.09661757 12591.75358550 + 140 2099.44698923 146.28976141 2096554.50714041 2077376.79791019 2142990.52214906 -16791.54385812 + 150 2099.44698923 144.80731478 2087150.62683918 2191868.17773523 2168208.12598483 -14365.74223176 + 160 2099.44698923 145.18230266 2159234.15408580 2119660.90519269 2188266.39986483 -80465.21876555 + 170 2099.44698923 145.79888252 2017869.97022458 2064331.05014382 1942513.99621364 25331.49140276 + 180 2099.44698923 146.27160994 2130307.51823101 2094999.32517748 2178097.30498862 62391.17754372 + 190 2099.44698923 146.32542554 2124318.95029165 2214623.23659909 2082878.63036191 14551.70875737 + 200 2099.44698923 145.73872298 2042854.40973869 2024038.60437399 1915826.45551365 -71026.91764224 + 210 2099.44698923 145.76568225 2092101.45554806 1983388.98993370 2303152.68801411 -73909.73010597 + 220 2099.44698923 146.64904419 2090212.89038279 2042185.53538746 2115055.60532560 -153112.29584318 + 230 2099.44698923 147.09053340 2084690.04858681 2031410.13404116 2211340.69045831 77369.53366492 + 240 2099.44698923 147.67271853 2183052.86060754 2223423.96234103 2134816.50040790 -28488.09896454 + 250 2099.44698923 148.33439298 2147377.33501386 2130068.16925358 2202199.30403281 -69590.71932265 + 260 2099.44698923 147.93766985 1960315.29017707 1885818.49153399 1963070.63466385 -304.74207464 + 270 2099.44698923 148.42074323 2136915.72369958 2002301.03150437 2181853.47259660 32891.51187756 + 280 2099.44698923 148.83182039 2113177.87179107 2106572.69813513 2025541.98226176 43884.75263681 + 290 2099.44698923 149.84123587 2066057.87938847 2120536.41652421 2036036.27802384 -7753.03550030 + 300 2099.44698923 149.93519488 2082917.77052997 2215396.92339865 1930080.36365132 53283.89373792 + 310 2099.44698923 150.75843446 2092470.86960937 2117852.59481063 2136827.27534212 -1569.53945649 + 320 2099.44698923 151.20710387 2058465.58471811 2080842.80934031 2044743.13738705 -50352.29022320 + 330 2099.44698923 152.02079947 2082586.16120456 2077785.24127540 2080243.44467767 -23505.10974102 + 340 2099.44698923 151.94256411 2138640.79109189 2205134.92688846 2073382.51330172 -6346.14896403 + 350 2099.44698923 153.35120137 2049296.08564107 2048099.01481015 2015276.01240142 50311.76483843 + 360 2099.44698923 152.18557005 2179623.03566902 2166151.50942126 2166314.82981672 -9944.36477934 + 370 2099.44698923 153.13753244 2077401.52438283 2112096.89379137 1950942.85039910 47066.87229881 + 380 2099.44698923 153.08647659 2176530.90642283 2261131.27063450 2157678.11405844 -24995.41302255 + 390 2099.44698923 155.24509173 2033974.69202180 2115192.39498879 1952897.09183643 6715.22283440 + 400 2099.44698923 154.20793035 2025032.28456425 2141991.33897200 1914474.96773135 62202.43565548 + 410 2099.44698923 154.94234461 1996133.65762731 1974020.15046901 1996940.07884260 239.74906146 + 420 2099.44698923 154.99405444 2064983.96082068 1918497.27779035 2158170.05680229 5085.80305921 + 430 2099.44698923 153.91000310 2207981.74818522 2278997.68895500 2247746.90343778 60886.21505091 + 440 2099.44698923 153.52617582 2093267.92694548 2111990.93489840 2002795.19296691 35059.46041020 + 450 2099.44698923 153.14138095 2095959.88265135 2028364.62675497 2182407.21039516 64933.12797967 + 460 2099.44698923 153.25625074 1980636.76405223 1956318.99832973 2042506.35203898 -87295.45961447 + 470 2099.44698923 153.32728915 2120132.83496282 2083262.56294551 2085135.52248661 6129.44292274 + 480 2099.44698923 153.73432577 2140771.27971295 2241489.04786541 2050362.67696813 20490.93815606 + 490 2099.44698923 154.27692159 2076056.78527870 2040574.26951869 2135225.80445834 -76411.31637446 + 500 2099.44698923 156.07088715 2099340.68853421 1926544.45359856 2231296.56154476 100291.40590457 + 510 2099.44698923 156.50466217 1949722.86446108 2068961.44409942 1847132.64447129 -47563.38576439 + 520 2099.44698923 157.05444228 2093777.44522219 2146198.75329716 2133612.82068735 74969.01818818 + 530 2099.44698923 157.57378530 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hours/ns, 85.851 timesteps/s, 21.978 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.099 | 23.099 | 23.1 | 0.0 | 99.15 +Neigh | 0.1338 | 0.13473 | 0.13581 | 0.2 | 0.58 +Comm | 0.046095 | 0.047331 | 0.048475 | 0.5 | 0.20 +Output | 0.0056511 | 0.0059203 | 0.0067023 | 0.6 | 0.03 +Modify | 0.0025324 | 0.0026458 | 0.0028537 | 0.2 | 0.01 +Other | | 0.006341 | | | 0.03 + +Nlocal: 64 ave 66 max 61 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 1075.75 ave 1093 max 1064 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 4453.5 ave 4642 max 4225 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +FullNghs: 8907 ave 9266 max 8455 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 35628 +Ave neighs/atom = 139.17188 +Neighbor list builds = 396 +Dangerous builds = 386 + +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 new file mode 100644 index 0000000000..09a6a75d0c --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +Lattice spacing in x,y,z = 4.147029 4.147029 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.169864 0 -19.169864 -239.58594 +Loop time of 1.97e-06 on 1 procs for 0 steps with 4 atoms + +152.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.97e-06 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 360 ave 360 max 360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 172 ave 172 max 172 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 344 ave 344 max 344 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.79246596281897 eV/atom +print "Reference cohesive energy: -4.792 eV/atom" +Reference cohesive energy: -4.792 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 new file mode 100644 index 0000000000..3c9bcb10aa --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti fcc phase + +units metal +boundary p p p + +atom_style atomic +lattice fcc 4.147029 +Lattice spacing in x,y,z = 4.147029 4.147029 4.147029 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4 atoms + using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -19.169864 0 -19.169864 -239.58594 +Loop time of 3.42925e-06 on 4 procs for 0 steps with 4 atoms + +87.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.429e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 287 ave 287 max 287 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 86 ave 86 max 86 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 344 +Ave neighs/atom = 86 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.79246596281896 eV/atom +print "Reference cohesive energy: -4.792 eV/atom" +Reference cohesive energy: -4.792 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 fcc.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 new file mode 100644 index 0000000000..86589eef10 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.734 | 3.734 | 3.734 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.8695224 0 -8.8695224 262.05359 +Loop time of 1.196e-06 on 1 procs for 0 steps with 2 atoms + +167.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.196e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 352 ave 352 max 352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 94 ave 94 max 94 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 188 ave 188 max 188 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 188 +Ave neighs/atom = 94 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.43476118506642 eV/atom +print "Reference cohesive energy: -4.435 eV/atom" +Reference cohesive energy: -4.435 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 new file mode 100644 index 0000000000..8d116a6d9f --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 @@ -0,0 +1,92 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase (hexagonal) + +units metal +boundary p p p + +atom_style atomic +lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 +Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 1 2 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -8.8695224 0 -8.8695224 262.05359 +Loop time of 8.48775e-06 on 4 procs for 0 steps with 2 atoms + +82.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.488e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 287.5 ave 288 max 287 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 23.5 ave 47 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 47 ave 94 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 188 +Ave neighs/atom = 94 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.43476118506641 eV/atom +print "Reference cohesive energy: -4.435 eV/atom" +Reference cohesive energy: -4.435 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 new file mode 100644 index 0000000000..d0855fc984 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 6 atoms + using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.843 | 3.843 | 3.843 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -29.016539 0 -29.016539 103.20055 +Loop time of 1.858e-06 on 1 procs for 0 steps with 6 atoms + +107.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.858e-06 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 510 ave 510 max 510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 306 ave 306 max 306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 612 ave 612 max 612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 612 +Ave neighs/atom = 102 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.8360898853642 eV/atom +print "Reference cohesive energy: -4.836 eV/atom" +Reference cohesive energy: -4.836 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 new file mode 100644 index 0000000000..4179f4b4df --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti omega phase + +units metal +boundary p p p + +atom_style atomic +lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 +Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 6 atoms + using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 2 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.74 | 3.74 | 3.74 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -29.016539 0 -29.016539 103.20055 +Loop time of 9.049e-06 on 4 procs for 0 steps with 6 atoms + +77.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.049e-06 | | |100.00 + +Nlocal: 1.5 ave 2 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 374.5 ave 375 max 374 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 76.5 ave 104 max 49 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 153 ave 206 max 100 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 612 +Ave neighs/atom = 102 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: -4.8360898853642 eV/atom +print "Reference cohesive energy: -4.836 eV/atom" +Reference cohesive energy: -4.836 eV/atom +print "====================================================" +==================================================== + +#dump 1 all custom 1 omega.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 new file mode 100644 index 0000000000..f62101d5b5 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 1 by 1 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 54 54 54 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.948 | 3.948 | 3.948 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.424e-06 on 1 procs for 0 steps with 1 atoms + +70.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.424e-06 | | |100.00 + +Nlocal: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 new file mode 100644 index 0000000000..ceb6abf7b7 --- /dev/null +++ b/examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (3 Nov 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Ti single atom in vacuum + +units metal +boundary f f f + +atom_style atomic +region box block -100 100 -100 100 -100 100 units box +create_box 1 box +Created orthogonal box = (-100 -100 -100) to (100 100 100) + 1 by 2 by 2 MPI processor grid +create_atoms 1 single 0 0 0 units box +Created 1 atoms + using box units in orthogonal box = (-100 -100 -100) to (100 100 100) + create_atoms CPU = 0.000 seconds + +pair_style meam/sw/spline +pair_coeff * * Ti.meam.sw.spline Ti +Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 +mass * 47.90 + +variable cohesive_energy equal pe/atoms +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.5 + ghost atom cutoff = 7.5 + binsize = 3.75, bins = 54 54 54 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair meam/sw/spline, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair meam/sw/spline, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1.05 | 1.644 | 3.425 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 3.81e-06 on 4 procs for 0 steps with 1 atoms + +85.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.81e-06 | | |100.00 + +Nlocal: 0.25 ave 1 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0.75 ave 1 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +print "====================================================" +==================================================== +print "Calculated cohesive energy: ${cohesive_energy} eV/atom" +Calculated cohesive energy: 0 eV/atom +print "Reference cohesive energy: 0 eV/atom" +Reference cohesive energy: 0 eV/atom +print "====================================================" +==================================================== + + +#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz +#run 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/meam_sw_spline/Ti/omega.in b/examples/PACKAGES/meam_sw_spline/Ti/omega.in deleted file mode 100644 index 8e19c6a208..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/omega.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti omega phase - -units metal -boundary p p p - -atom_style atomic -lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5 -region box block 0 1 0 1 0 1 -create_box 1 box -create_atoms 1 box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.836 eV/atom" -print "====================================================" - -#dump 1 all custom 1 omega.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in b/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in deleted file mode 100644 index 65243de23c..0000000000 --- a/examples/PACKAGES/meam_sw_spline/Ti/single_atom.in +++ /dev/null @@ -1,27 +0,0 @@ -# Ti single atom in vacuum - -units metal -boundary f f f - -atom_style atomic -region box block -100 100 -100 100 -100 100 units box -create_box 1 box -create_atoms 1 single 0 0 0 units box - -pair_style meam/sw/spline -pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti -mass * 47.90 - -variable cohesive_energy equal pe/atoms -run 0 - -print "====================================================" -print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: 0 eV/atom" -print "====================================================" - - -#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz -#run 0 - - diff --git a/examples/PACKAGES/pod/README.md b/examples/PACKAGES/pod/README.md new file mode 100644 index 0000000000..2c6db69200 --- /dev/null +++ b/examples/PACKAGES/pod/README.md @@ -0,0 +1,21 @@ +### Compile LAMMPS/POD + +Go to `lammps` directory and build with the POD package: + + cd path/to/lammps + mkdir build-pod + cd build-pod + cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake + cmake --build . + +### Fit a POD potential for tantalum + +Go to `lammps/examples/PACKAGES/pod/Ta` directory and run + + lmp -in in.podfit + +See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential. + +### Examples for other materials + +See [https://github.com/cesmix-mit/pod-examples](https://github.com/cesmix-mit/pod-examples) diff --git a/examples/PACKAGES/pod/Ta/README.md b/examples/PACKAGES/pod/Ta/README.md new file mode 100644 index 0000000000..031698550c --- /dev/null +++ b/examples/PACKAGES/pod/Ta/README.md @@ -0,0 +1,15 @@ +### POD example for Ta + +We will fit a potential to the `Ta` training data in the `XYZ` directory, which houses `.xyz` files +of the training data taken from [the FitSNAP repo](https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_XYZ/XYZ) + +Fit POD with + + lmp -in in.fitpod + +This creates `Ta_coefficients.pod` for the linear model, which we can use to run MD with + + lmp -in in.pod + + + diff --git a/examples/PACKAGES/pod/Ta/Ta_coeff.pod b/examples/PACKAGES/pod/Ta/Ta_coeff.pod new file mode 120000 index 0000000000..ddf9c1426d --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coeff.pod @@ -0,0 +1 @@ +../../../../potentials/Ta_coeff.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod new file mode 100644 index 0000000000..5222e9e600 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -0,0 +1,33 @@ +POD_coefficients: 32 +-4.44242 +4.10219 +2.36987 +3.92184 +-0.83796 +-0.79457 +-0.26230 +-21.24294 +-15.38460 +-38.44056 +8.29872 +-42.54514 +2.79976 +3.76109 +5.23499 +0.04878 +2.96006 +0.09101 +-0.19257 +-0.24326 +-0.16735 +0.53738 +0.02236 +-0.00154 +0.02488 +-0.00565 +0.07672 +-0.05894 +-0.05604 +-0.12664 +0.11723 +0.00262 diff --git a/examples/PACKAGES/pod/Ta/Ta_data.pod b/examples/PACKAGES/pod/Ta/Ta_data.pod new file mode 100644 index 0000000000..0933f3e79a --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_data.pod @@ -0,0 +1,20 @@ +file_format extxyz +file_extension xyz + +path_to_training_data_set "XYZ" +path_to_test_data_set "XYZ" + +fitting_weight_energy 100.0 +fitting_weight_force 1.0 +fitting_regularization_parameter 1e-10 + +error_analysis_for_training_data_set 1 +error_analysis_for_test_data_set 0 + +# Add the following basename to the name of output files +basename_for_output_files Ta + +# number of digits after the decimal point for pod coefficients +precision_for_pod_coefficients 5 + + diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod new file mode 100644 index 0000000000..00c01b01a6 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -0,0 +1,32 @@ +# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 +# chemical element symbols +species Ta + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 1.0 + +# outer cut-off radius +rcut 5.0 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_number_angular_basis_functions 5 + +# four-body linear SNAP potential +fourbody_snap_twojmax 0 + +# quadratic POD potential +quadratic_pod_potential 0 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod new file mode 100644 index 0000000000..ff9704ce8a --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -0,0 +1,387 @@ +# Displaced_A15.xyz + config # atoms energy DFT energy energy error force DFT force force error + 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 + 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 + 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 + 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 + 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 + 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 + 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 + 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 + 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 +# Displaced_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 + 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 + 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 + 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 + 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 + 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 + 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 + 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 + 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 +# Displaced_FCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 + 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 + 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 + 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 + 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 + 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 + 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 + 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 + 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 +# Elastic_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 + 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 + 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 + 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 + 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 + 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 + 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 + 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 + 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 + 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 + 38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05 + 39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05 + 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 + 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 + 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 + 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 + 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 + 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 + 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 + 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 + 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 + 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 + 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 + 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 + 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 + 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 + 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 + 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 + 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 + 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 + 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 + 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 + 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 + 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 + 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 + 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 + 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 + 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 + 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 + 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 + 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 + 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 + 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 + 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 + 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 + 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 + 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 + 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 + 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 + 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 + 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 + 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 + 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 + 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 + 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 + 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 + 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 + 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 + 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 + 87 2 -23.67957976 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-46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05 + 226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05 + 227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998 +# GSF_110.xyz + config # atoms energy DFT energy energy error force DFT force force error + 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 + 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 + 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 + 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 + 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 + 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 + 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 + 235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543 + 236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675 + 237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416 + 238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817 + 239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377 + 240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199 + 241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105 + 242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488 + 243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507 + 244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916 + 245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879 + 246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247 + 247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416 + 248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355 + 249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015 +# GSF_112.xyz + config # atoms energy DFT energy energy error force DFT force force error + 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 + 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 + 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 + 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 + 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 + 255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277 + 256 30 -345.0939055 -345.319406 0.007516682784 3.756566851 1.772040852 0.1806000978 + 257 30 -345.6468551 -345.594794 0.001735368441 3.432645857 1.516014157 0.1670589876 + 258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489 + 259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942 + 260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939 + 261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929 + 262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209 + 263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724 + 264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569 + 265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605656 + 266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448 + 267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 + 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 + 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 + 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 + 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 +# Liquid.xyz + config # atoms energy DFT energy energy error force DFT force force error + 272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142 + 273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492 + 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 +# Surface.xyz + config # atoms energy DFT energy energy error force DFT force force error + 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 + 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 + 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 + 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 + 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 + 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 + 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 +# Volume_A15.xyz + config # atoms energy DFT energy energy error force DFT force force error + 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 + 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 + 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 + 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 + 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 + 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 + 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 + 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 + 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 + 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 + 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 + 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 + 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 + 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 + 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 + 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 + 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 + 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 + 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 + 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 + 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 + 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 + 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 + 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 + 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 + 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 + 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 + 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 + 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 + 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 +# Volume_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 + 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 + 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 + 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 + 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 + 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 + 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 + 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 + 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 + 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 + 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 + 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 + 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 + 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 + 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 + 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 + 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 + 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 + 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 + 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 + 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 +# Volume_FCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 + 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 + 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 + 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 + 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 + 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 + 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 + 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 + 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 + 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 + 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 + 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 + 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 + 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 + 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 + 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 + 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 + 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 + 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 + 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 + 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 + 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 + 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 + 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 + 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 + 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 + 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 + 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 + 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 + 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 + 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod new file mode 100644 index 0000000000..39b7af3723 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -0,0 +1,20 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 +Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 +Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 +Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 +Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 +GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 +GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 +Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 +Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 +Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.012917 0.025797 0.122473 0.260052 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz b/examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz new file mode 100644 index 0000000000..b144703144 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Displaced_A15.xyz @@ -0,0 +1,594 @@ +64 +Lattice="10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.220443 stress="23963.03 -518.08 331.99 -518.08 26158.899999999998 289.93 331.99 289.93 26014.94" +Ta 10.54497 10.54551 10.5956 0.738379 0.48581 0.018519 +Ta 2.6058 2.59577 2.66276 0.983004 0.695353 -0.423917 +Ta 1.29338 2.62737 0.06659 0.967488 0.116743 -0.589823 +Ta 3.97859 2.60074 0.05226 -0.084389 0.137046 -0.423367 +Ta 0.06826 1.26322 2.67108 -0.470328 1.296441 -0.423078 +Ta 0.03489 4.006 2.58088 -0.263493 -1.182047 0.521328 +Ta 2.60404 0.03209 1.27573 0.332524 -0.382338 0.466834 +Ta 2.61384 0.03978 4.00017 0.19652 -0.552756 -0.617059 +Ta 5.26731 10.53909 0.0525 0.340753 0.932737 -1.082711 +Ta 8.00375 2.64902 2.69207 -0.352834 -0.034069 -0.546853 +Ta 6.64426 2.6613 10.54 0.209447 -0.170553 0.255905 +Ta 9.33824 2.64457 0.03106 -1.248523 0.1324 -0.277314 +Ta 5.3522 1.2665 2.5671 -0.296298 1.327488 0.591352 +Ta 5.27655 4.04903 2.65011 0.225842 -1.705193 -0.220596 +Ta 7.9997 10.54384 1.3323 -0.602859 0.598417 0.360383 +Ta 7.97961 10.59814 4.02363 -0.487819 0.018537 -0.681676 +Ta 0.07703 5.36114 0.02699 -0.850702 -0.481463 -0.618219 +Ta 2.6646 7.93725 2.60955 -0.375888 0.3131 0.609637 +Ta 1.40379 7.96668 10.52251 -1.425719 -0.081346 0.714056 +Ta 3.99035 7.99423 10.59771 -0.152265 -0.539619 0.318009 +Ta 0.04355 6.56889 2.62727 -0.178473 1.482119 0.427439 +Ta 0.00703 9.28757 2.68364 0.269104 -1.208309 -0.327712 +Ta 2.56957 5.34141 1.33893 0.850349 -0.517951 0.275559 +Ta 2.72447 5.25375 4.04037 -0.588363 0.226576 -0.96233 +Ta 10.53684 10.5759 5.2221 0.629328 0.101208 1.170955 +Ta 2.66913 2.7096 7.94723 0.175608 -0.725726 0.018084 +Ta 1.35438 2.68364 5.23358 -0.672848 -0.376194 0.690747 +Ta 3.92914 2.57652 5.21831 1.314233 0.49323 0.453261 +Ta 0.08152 1.31737 7.90103 -0.403463 -0.248525 0.230807 +Ta 0.01596 3.94268 7.99393 -0.081478 0.863863 -0.071733 +Ta 2.6785 10.52779 6.63557 -0.387653 0.744336 -0.69563 +Ta 2.57563 10.5398 9.20066 0.204661 1.016501 1.272453 +Ta 5.28026 5.2908 10.53874 0.210489 -0.369673 0.610136 +Ta 8.02116 8.00301 2.56791 -0.618631 -0.801014 1.16881 +Ta 6.56126 7.9104 0.04457 1.247918 -0.045758 -0.325354 +Ta 9.26485 7.95508 10.58594 0.342738 -0.215167 -0.069832 +Ta 5.26103 6.62842 2.63265 0.441032 0.314676 -0.03073 +Ta 5.28955 9.23968 2.5673 0.215784 0.14419 0.976532 +Ta 8.00221 5.33276 1.34132 -0.277749 -0.258368 -0.418189 +Ta 7.91864 5.28423 3.97891 0.132647 0.303744 -0.143621 +Ta 5.27037 0.01177 5.31967 0.293403 0.10204 -0.586267 +Ta 7.97577 2.58846 7.90284 -0.0766 0.318418 0.741565 +Ta 6.67111 2.70945 5.31433 -1.193866 -0.235149 -0.180348 +Ta 9.29025 2.58105 5.29066 0.286858 0.294859 0.204099 +Ta 5.2532 1.26795 7.91799 0.289819 0.925706 0.429944 +Ta 5.32703 4.04747 7.87622 0.177769 -1.251772 0.201923 +Ta 7.8991 10.56576 6.68405 0.011121 0.010154 -0.513286 +Ta 8.01539 10.54873 9.32177 -0.770371 0.244167 -0.539961 +Ta 10.59055 5.23373 5.29112 -0.122463 0.783939 0.309844 +Ta 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6.66616 -0.103255 0.624955 0.0228 +Ta 8.02399 5.3012 9.33589 -0.539595 0.360082 -0.504485 +64 +Lattice = "10.6000003815 0.0 0.0 0.0 10.6000003815 0.0 0.0 0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-754.317603 stress="19468.33 -58.66 -1082.3899999999999 -58.66 27430.38 -1004.03 -1082.3899999999999 -1004.03 27246.98" +Ta 10.59125 10.59066 0.01705 -0.118141 -0.145557 -0.396942 +Ta 2.66355 2.56976 2.70172 0.219448 0.641719 -0.568891 +Ta 1.28225 2.66379 0.00075 0.804753 -0.213095 0.055931 +Ta 3.97426 2.68113 0.01584 -0.5516 -0.108225 0.097343 +Ta 0.04505 1.26937 2.60223 -0.282662 0.758456 0.398993 +Ta 0.00712 3.91022 2.683 -0.114677 0.106269 -0.518987 +Ta 2.72684 10.52432 1.35392 -0.726917 0.472688 -0.797823 +Ta 2.65771 10.58165 3.96524 -0.077037 0.011007 0.534617 +Ta 5.24942 0.01366 0.0772 0.258031 -0.214153 -1.051703 +Ta 7.94389 2.70276 2.58372 -0.034901 -0.786039 0.846874 +Ta 6.56897 2.63238 10.53781 0.820741 0.17553 0.316927 +Ta 9.25697 2.71824 0.03107 -0.141547 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0.0 10.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-753.969161 stress="24114.940000000002 317.58 426.17 317.58 28035.48 -838.5899999999999 426.17 -838.5899999999999 25020.420000000002" +Ta 10.59947 10.59661 10.52413 -0.226907 -0.080536 0.902052 +Ta 2.59454 2.65092 2.68446 0.776819 0.171288 -0.551025 +Ta 1.33041 2.674 10.58143 0.176394 -0.183256 0.204614 +Ta 3.95295 2.58315 10.54506 0.854273 0.68598 0.610189 +Ta 10.59883 1.31774 2.66978 -0.091936 0.35913 -0.579748 +Ta 10.57967 3.96662 2.60593 0.084104 0.473431 0.095227 +Ta 2.59254 0.00678 1.31972 0.598698 0.099657 -0.823976 +Ta 2.59169 0.03133 3.90382 0.425043 -0.081448 1.419933 +Ta 5.37939 0.04023 0.07113 -1.005574 -0.469543 -0.545443 +Ta 7.94984 2.73234 2.65636 0.080843 -0.503649 -0.229292 +Ta 6.7035 2.71875 10.57105 -1.075835 -0.284081 0.217795 +Ta 9.33869 2.66536 10.5534 -0.645726 -0.07901 0.309219 +Ta 5.38144 1.37363 2.59678 -0.660687 -0.7539 0.448111 +Ta 5.27263 3.99656 2.66272 0.021249 -0.323657 0.146107 +Ta 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25600.899999999998 162.91 -20.8 162.91 28086.86" +Ta 10.53107 10.5509 0.0015 0.70485 0.845648 -0.070019 +Ta 2.70215 2.61155 2.65638 -0.286099 0.325604 -0.074327 +Ta 1.39743 2.61545 0.05847 -1.474313 -0.095142 -0.280113 +Ta 3.97713 2.68268 10.5346 0.156378 -0.098493 0.356179 +Ta 0.03222 1.38317 2.60891 -0.081506 -1.587414 0.159126 +Ta 10.56764 3.92107 2.7266 0.259373 1.331992 -0.73363 +Ta 2.59022 10.55975 1.32456 0.049236 0.371753 0.102809 +Ta 2.70858 0.00916 4.05153 -0.701193 -0.070601 -1.695173 +Ta 5.26413 10.53793 0.03804 0.195324 0.197551 -0.279303 +Ta 7.92699 2.58218 2.67357 -0.196352 0.687631 -0.299411 +Ta 6.56938 2.58335 0.00915 0.481385 0.355506 0.054864 +Ta 9.21553 2.70158 0.00339 1.079668 -0.370583 0.25622 +Ta 5.29644 1.25773 2.66315 0.219113 1.844104 -0.251113 +Ta 5.25049 4.05699 2.72857 0.405022 -1.35655 -0.365109 +Ta 7.95797 0.00795 1.26652 -0.349291 -0.012386 0.95892 +Ta 7.95876 0.0029 3.97425 -0.085176 -0.246415 0.146522 +Ta 0.00111 5.29169 0.0101 0.244936 -0.074089 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7.95196 0.773319 -0.746678 -0.127338 +Ta 10.55688 9.28857 7.96148 0.62099 -0.258731 -0.038343 +Ta 2.70803 5.32339 6.70382 -0.389582 -0.121461 -1.219023 +Ta 2.57492 5.22962 9.24619 0.509556 0.339673 1.192371 +Ta 5.22267 5.3038 5.33156 1.3354 0.250454 0.009213 +Ta 7.98999 7.90061 7.96163 -0.945486 0.84251 -0.352597 +Ta 6.68533 8.02176 5.30974 -0.632817 -0.296567 -0.005138 +Ta 9.34825 7.99677 5.29878 -1.180526 -0.264671 -0.130746 +Ta 5.33163 6.57634 7.98884 -0.009265 1.176676 -0.00019 +Ta 5.29614 9.34403 7.95803 0.264039 -1.003617 -0.12967 +Ta 8.00726 5.27369 6.70227 -0.286454 -0.101025 -2.091338 +Ta 7.97483 5.326 9.24028 -0.084847 -0.42894 1.218267 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz new file mode 100644 index 0000000000..f2de497d5e --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Displaced_BCC.xyz @@ -0,0 +1,504 @@ +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.019667 stress="48457.11 -1136.2 -2351.6499999999996 -1136.2 49582.49 -508.49999999999994 -2351.6499999999996 -508.49999999999994 49591.75" +Ta 0.03088 9.94467 0.03567 -0.612376 -0.402684 -1.345349 +Ta 1.76644 1.66184 1.44089 -1.2057 1.054325 2.428563 +Ta 3.15336 9.91786 0.09806 1.832799 -0.872674 -1.263279 +Ta 9.90797 3.4076 9.86152 0.297218 -1.020932 0.904226 +Ta 3.35029 3.41556 0.08196 -0.474781 -0.303924 -0.630438 +Ta 9.87659 0.24016 3.2897 1.017582 -2.732856 0.243285 +Ta 3.19754 9.8139 3.31195 1.086563 0.951134 0.062863 +Ta 0.08403 3.3137 3.13958 -0.885405 -1.158694 1.624432 +Ta 3.39974 3.48704 3.44694 -0.379616 -1.521174 -1.132181 +Ta 5.07318 1.57764 1.57293 -1.924629 1.561628 0.647121 +Ta 6.63264 0.09181 0.15115 -0.072574 -1.323405 -2.650495 +Ta 8.39478 1.48796 1.58174 -0.843688 3.259658 -0.417314 +Ta 6.7258 3.35837 9.78756 -1.038348 -0.281612 2.282876 +Ta 6.62212 0.16031 3.16166 -0.465928 -0.905667 2.675349 +Ta 6.62042 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3.10095 3.36454 6.48278 1.921122 -0.938531 0.820666 +Ta 4.85343 1.62817 5.0425 1.234126 0.870681 -0.99265 +Ta 8.36737 1.67732 5.00314 -0.975535 1.13482 0.108656 +Ta 4.90899 1.80105 8.38128 -0.039766 -0.878359 -0.651697 +Ta 6.62609 9.89334 6.61756 -0.816596 1.409513 -0.309355 +Ta 8.0983 1.79178 8.16645 1.859748 -1.248881 0.899404 +Ta 6.55346 3.46095 6.83157 0.395776 -0.669972 -2.721461 +Ta 1.66233 5.09512 5.00854 -0.671291 0.362604 -0.539021 +Ta 1.62699 8.17655 5.00487 -0.188259 1.341073 -0.158559 +Ta 1.55751 4.87741 8.21882 1.446618 1.907859 1.214679 +Ta 0.00182 6.68339 6.71874 -0.827626 -0.053836 -0.695514 +Ta 1.55288 8.27814 8.30093 0.682118 0.586247 -0.235491 +Ta 3.53869 6.81025 6.55411 -2.996765 -1.824506 1.97593 +Ta 4.93422 5.11727 5.01126 0.811714 -1.188027 0.493333 +Ta 8.47308 4.97388 4.90308 -0.996458 0.210843 0.346855 +Ta 4.85618 8.3031 5.00957 1.943666 0.394624 -1.649648 +Ta 8.16403 8.34109 4.92427 0.91047 0.263158 0.079445 +Ta 4.93491 4.96157 8.29899 -1.172036 0.51008 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0.860747 -0.071448 +Ta 1.63781 1.56651 4.86513 0.303333 0.759117 0.988318 +Ta 9.7163 0.09312 6.79336 1.972395 -0.68173 -1.740951 +Ta 1.61582 1.57397 8.30893 0.534301 0.691166 0.33332 +Ta 3.49451 0.05066 6.70224 -2.318362 -0.853012 0.193493 +Ta 9.94977 3.38199 6.78886 -0.299979 -1.645948 -1.888923 +Ta 3.18672 3.36165 6.43952 0.586136 -0.962061 1.644513 +Ta 4.89114 1.58583 5.10545 0.895504 0.96948 -1.159718 +Ta 8.35054 1.66148 5.06446 -0.650427 1.385707 -0.230145 +Ta 4.86816 1.73116 8.31179 0.899776 0.423663 0.126451 +Ta 6.68153 9.92387 6.63426 -0.794656 0.815228 0.039522 +Ta 8.19213 1.74268 8.29407 0.709237 -0.766675 0.419655 +Ta 6.68538 3.41569 6.73237 -1.039762 -0.942693 -1.573563 +Ta 1.62301 5.03369 4.94072 -0.479437 0.708177 0.454442 +Ta 1.67811 8.17661 4.94845 -0.43286 1.033108 0.702773 +Ta 1.50449 4.90497 8.12727 2.157996 1.39217 2.121635 +Ta 9.95522 6.68722 6.7223 -1.207088 -1.014513 -2.023602 +Ta 1.45061 8.21644 8.20658 1.867458 1.404377 0.979038 +Ta 3.56471 6.75841 6.62207 -3.094311 -0.309955 1.003355 +Ta 4.86687 5.12412 5.14144 1.869234 -0.95749 -1.296573 +Ta 8.38876 4.88961 4.89775 -0.647449 1.012711 0.567511 +Ta 4.92136 8.45113 5.01625 0.770451 -1.088974 -1.090266 +Ta 8.20783 8.3489 4.81321 0.21963 0.005286 1.165586 +Ta 4.94875 4.9618 8.28572 -0.426832 0.599091 -0.345599 +Ta 8.20464 4.88251 8.34235 2.170673 2.829715 -0.757157 +Ta 5.07191 8.2117 8.40225 -1.362796 1.673933 -0.46401 +Ta 6.76974 6.82114 6.74241 -1.906068 -2.251947 -1.927455 +Ta 8.24859 8.29304 8.12672 0.501988 0.80736 3.296928 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.386255 stress="48618.67 -1616.79 -530.36 -1616.79 47533.82 1218.01 -530.36 1218.01 48883.18" +Ta 9.92016 0.01438 0.03854 0.556788 -0.67783 -1.5106 +Ta 1.82311 1.70936 1.41659 -1.918774 0.138683 2.301326 +Ta 3.28553 9.91893 0.14739 0.748737 -0.469771 -1.769605 +Ta 9.87507 3.32337 9.83154 0.793708 -0.519091 0.991363 +Ta 3.3031 3.46518 0.07875 0.443248 -0.426577 -0.905273 +Ta 9.95947 0.08218 3.34696 0.739427 -0.726997 -0.766983 +Ta 3.1684 9.75979 3.2356 1.642308 1.605642 1.000091 +Ta 0.02998 3.22821 3.21978 0.370247 0.48123 0.316324 +Ta 3.32428 3.45789 3.46471 0.337827 -1.517721 -1.355537 +Ta 5.13331 1.59317 1.61007 -2.537997 2.199599 0.12697 +Ta 6.66564 0.10058 0.15795 -0.170102 -1.253786 -3.131771 +Ta 8.39979 1.53376 1.55197 -0.736293 2.568367 0.959357 +Ta 6.699 3.46643 9.78218 -1.357883 -2.290461 2.801884 +Ta 6.55739 0.19963 3.22195 1.010984 -1.898276 1.569223 +Ta 6.6614 3.19875 3.40136 0.28987 0.883996 -0.281886 +Ta 1.65474 4.95752 1.79601 -0.834231 0.053286 -1.593869 +Ta 9.95302 6.80511 0.03196 -0.079769 -1.229448 0.075092 +Ta 1.56181 8.37445 1.75774 0.103273 -1.036598 -1.620168 +Ta 3.25788 6.58258 9.89943 -0.15681 0.002856 0.109545 +Ta 9.81575 6.84635 3.22839 0.491934 -1.902197 0.607502 +Ta 3.26659 6.5421 3.20775 1.051845 1.685557 0.716388 +Ta 4.961 4.94444 1.67842 0.154733 0.132572 -0.385023 +Ta 8.39914 5.00135 1.64081 -0.85754 -0.046821 0.044073 +Ta 4.981 8.40495 1.52317 -0.154277 -1.618489 1.137429 +Ta 6.59095 6.57229 9.81082 0.516853 -0.031072 2.168022 +Ta 8.23079 8.50453 1.71947 -0.19104 -1.640479 -0.218034 +Ta 6.5189 6.4527 3.26946 1.051143 1.341567 0.195318 +Ta 1.69996 1.52396 4.92178 -0.286649 1.057284 0.327442 +Ta 9.71449 0.20654 6.76983 2.454386 -2.330371 -0.861132 +Ta 1.75395 1.54634 8.40434 -0.369274 0.99695 -0.846145 +Ta 3.36184 9.91466 6.55661 -0.545145 -0.225476 0.969587 +Ta 0.07017 3.38145 6.72746 -0.97093 -1.700112 -1.838196 +Ta 3.188 3.32611 6.41893 0.788188 -0.658484 1.70621 +Ta 4.88158 1.53321 4.98105 0.344727 0.704928 0.157548 +Ta 8.47411 1.59131 4.94665 -1.939704 1.794052 0.479038 +Ta 4.88901 1.78086 8.34967 0.243383 -0.808705 -0.52527 +Ta 6.73425 9.77434 6.70175 -1.485362 1.795728 -1.262133 +Ta 8.06248 1.71241 8.15301 1.263397 0.222212 1.789119 +Ta 6.58956 3.39493 6.70849 -0.327807 -0.793748 -1.979357 +Ta 1.72658 5.14855 4.93998 -1.319359 -0.168591 0.474034 +Ta 1.56142 8.14402 4.97342 0.414502 1.370212 0.309023 +Ta 1.49024 4.85879 8.1549 2.112914 2.183214 1.555991 +Ta 9.89805 6.74264 6.68864 -0.638427 -1.761151 -1.247128 +Ta 1.51881 8.19293 8.20586 1.126883 1.771936 0.731665 +Ta 3.53422 6.78757 6.63995 -2.202411 -1.241629 0.531987 +Ta 4.91797 5.05055 5.07395 0.97697 -0.452695 -0.680973 +Ta 8.37523 4.90856 4.86905 -0.569914 0.544987 0.445982 +Ta 4.96025 8.30839 4.98936 0.640131 -0.024991 -0.918091 +Ta 8.25393 8.41481 4.85824 -0.321351 -0.771339 0.862505 +Ta 4.98338 4.92238 8.25755 -1.037048 0.701643 -0.025492 +Ta 8.20041 4.82836 8.34047 1.93369 2.92161 -1.499861 +Ta 5.14911 8.22565 8.35035 -2.453675 1.564843 0.655552 +Ta 6.67583 6.74955 6.82036 -0.298729 -2.031929 -2.821342 +Ta 8.24568 8.22146 8.24391 1.158405 1.531882 1.928281 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.575826 stress="37007.6 -3335.61 -654.2900000000001 -3335.61 41350.14000000001 729.9499999999999 -654.2900000000001 729.9499999999999 42032.22" +Ta 9.89658 0.05915 0.05605 1.036339 -0.553602 -1.509413 +Ta 1.84029 1.75247 1.5692 -1.142381 -0.38124 0.773395 +Ta 3.2103 9.87745 0.03021 0.881726 0.55755 -0.326543 +Ta 0.02515 3.41269 9.87251 -0.122739 -0.795043 1.221499 +Ta 3.43008 3.44154 0.03351 -1.7763 -1.011632 -0.445853 +Ta 9.87697 0.19214 3.32206 1.584106 -2.293162 0.196284 +Ta 3.22174 9.87812 3.28991 0.769286 0.831055 0.301207 +Ta 0.1052 3.26647 3.18262 -0.190214 0.336725 0.865636 +Ta 3.41777 3.41426 3.37277 -0.455402 -0.720753 -0.151548 +Ta 5.17196 1.58588 1.62527 -2.939961 2.107641 0.562846 +Ta 6.60208 0.22971 0.08742 0.803627 -2.595707 -2.375381 +Ta 8.43127 1.4925 1.61697 -1.259463 3.750632 -0.106891 +Ta 6.76348 3.3785 9.80186 -2.03401 -1.195377 2.585494 +Ta 6.65909 0.1949 3.2601 -0.56741 -1.409525 1.503945 +Ta 6.6316 3.23626 3.37906 0.319 0.938546 -0.113448 +Ta 1.62284 5.00729 1.75386 -0.237159 -0.599216 -1.433498 +Ta 9.93301 6.82006 0.07168 -0.603293 -1.11764 -0.086884 +Ta 1.52042 8.42173 1.76252 0.366653 -0.814026 -0.80013 +Ta 3.21357 6.59587 0.05473 -0.149533 0.25932 -0.610436 +Ta 9.80178 6.73879 3.20649 0.278464 -0.754372 0.931782 +Ta 3.18872 6.5548 3.14659 1.331155 1.227953 1.549942 +Ta 4.90812 4.89326 1.56359 1.415424 1.204801 1.175799 +Ta 8.30391 4.92482 1.63948 -0.141538 0.852068 0.296628 +Ta 4.96767 8.43868 1.50927 -0.390065 -1.085888 1.127117 +Ta 6.58605 6.61068 9.88944 0.61683 -0.473365 1.726223 +Ta 8.16049 8.53247 1.75295 0.195242 -1.799944 -0.538088 +Ta 6.52605 6.5329 3.27653 0.530753 0.627982 -0.045421 +Ta 1.62199 1.50417 4.93639 0.838566 1.316864 0.614038 +Ta 9.80755 0.13028 6.79412 0.867567 -1.141378 -1.30953 +Ta 1.7363 1.62901 8.31191 -0.210323 0.210696 0.384316 +Ta 3.35607 9.88966 6.63602 -0.80484 0.044494 0.395101 +Ta 0.10319 3.2834 6.73662 -1.43873 -0.584218 -1.316375 +Ta 3.23105 3.25793 6.54382 0.621854 0.133901 0.243236 +Ta 4.92957 1.63938 4.99734 0.279261 -0.276038 0.237899 +Ta 8.42481 1.65711 4.95454 -1.326796 1.057458 1.098206 +Ta 4.84069 1.75925 8.38234 0.745716 -0.829046 -0.859739 +Ta 6.64597 9.80629 6.69075 -0.741154 2.128175 -0.430751 +Ta 8.19543 1.78177 8.30388 1.200953 -1.19775 -0.25616 +Ta 6.57343 3.34206 6.80779 0.135786 -0.186078 -2.215599 +Ta 1.6324 5.02772 5.04564 -0.039204 0.36717 -0.650982 +Ta 1.56954 8.11698 4.93801 0.230278 1.550094 0.24251 +Ta 1.44091 4.90529 8.17235 2.716493 1.617542 1.20799 +Ta 9.93346 6.67194 6.71914 -1.022256 -0.17536 -0.867865 +Ta 1.47975 8.31024 8.36713 1.004335 0.238704 -0.734919 +Ta 3.48998 6.76276 6.56515 -1.924801 -0.712464 1.159232 +Ta 4.9581 5.06922 5.0693 0.337345 -0.924942 -0.538749 +Ta 8.40596 4.88849 4.85949 -0.874232 0.467588 0.615094 +Ta 4.91272 8.41158 4.96637 0.732014 -1.112804 -0.699182 +Ta 8.15337 8.43609 4.86865 0.839591 -1.003948 0.68469 +Ta 4.9461 4.9089 8.30806 -0.155864 1.182133 -0.492917 +Ta 8.17416 4.94211 8.40779 2.376142 1.640431 -1.638172 +Ta 5.14706 8.15632 8.46125 -2.44524 1.8416 -0.879395 +Ta 6.73636 6.72505 6.79496 -1.106421 -1.283292 -2.272742 +Ta 8.21344 8.32047 8.22695 1.044823 0.536684 2.006502 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.450212 stress="54872.520000000004 561.84 254.42 561.84 57576.3 3236.46 254.42 3236.46 52454.13" +Ta 9.94993 0.02472 0.14274 0.055475 -0.868863 -2.639446 +Ta 1.73941 1.62931 1.49216 0.133385 0.958345 1.334282 +Ta 3.27456 9.84431 0.06714 0.152037 0.685105 -1.338688 +Ta 9.89722 3.30899 9.8442 0.882932 -0.580173 1.896163 +Ta 3.39949 3.43937 0.07444 -1.252525 -0.603574 -1.126923 +Ta 9.95738 0.18394 3.26338 0.661235 -1.926241 0.911392 +Ta 3.30019 9.78645 3.22208 0.028724 1.660063 1.023838 +Ta 0.13719 3.26818 3.17619 -0.70546 0.166489 0.836621 +Ta 3.35898 3.53996 3.45643 -0.084938 -1.979508 -0.962122 +Ta 5.04991 1.63426 1.4814 -1.341163 1.468593 1.819665 +Ta 6.63167 0.11405 0.21537 -0.12109 -1.761401 -4.075404 +Ta 8.31494 1.42157 1.60574 0.368731 4.528905 0.569883 +Ta 6.74419 3.49221 9.84811 -2.007412 -2.167313 2.65689 +Ta 6.63412 0.20045 3.26587 -0.684628 -1.087473 1.050812 +Ta 6.74149 3.29744 3.34049 -0.536207 0.257368 0.20051 +Ta 1.65629 4.91473 1.70491 -0.099545 0.910351 -0.802777 +Ta 9.8848 6.82698 0.05792 0.376337 -1.495085 -0.415922 +Ta 1.52902 8.3382 1.76782 0.639344 -0.53398 -1.01794 +Ta 3.2842 6.59888 0.05835 -0.561013 0.262988 -0.786249 +Ta 9.8388 6.70884 3.26058 0.554427 -0.634265 0.300656 +Ta 3.29697 6.67135 3.2332 0.752046 -0.215397 0.311965 +Ta 4.97002 4.96577 1.62011 0.05044 0.104913 0.434502 +Ta 8.33172 4.99905 1.67588 -0.034233 0.026594 -0.111203 +Ta 4.97516 8.44565 1.55002 -0.020779 -1.935482 0.889879 +Ta 6.57558 6.51621 9.81153 1.066759 1.429994 2.384917 +Ta 8.25006 8.48199 1.74936 -0.452919 -1.834688 -0.031687 +Ta 6.44899 6.4711 3.23262 1.703195 1.475113 0.740876 +Ta 1.66863 1.57808 4.93069 0.431628 0.338513 0.161788 +Ta 9.72144 0.20932 6.75785 1.958848 -2.154971 -0.993231 +Ta 1.63635 1.60616 8.35046 0.463086 0.37157 -0.091186 +Ta 3.48302 0.00215 6.71334 -1.509435 -0.172883 0.010894 +Ta 9.93596 3.25148 6.70143 0.237451 -0.065117 -1.344746 +Ta 3.08129 3.29628 6.51691 2.160928 -0.13483 0.507974 +Ta 4.96743 1.5573 5.07437 0.055528 1.049799 -0.152912 +Ta 8.45292 1.6707 5.00536 -1.761269 1.037855 -0.291955 +Ta 4.94629 1.85995 8.30452 -0.162188 -1.40003 0.218906 +Ta 6.73739 9.79788 6.73002 -1.360293 2.553733 -1.038778 +Ta 8.13299 1.84164 8.23538 1.255041 -2.346864 1.564886 +Ta 6.66656 3.37782 6.84701 -0.835313 0.379035 -3.422381 +Ta 1.68024 5.12154 4.98734 -0.660796 0.080462 0.142574 +Ta 1.60982 8.10644 4.87313 0.325313 1.774663 1.223699 +Ta 1.43945 4.82885 8.10227 2.085236 1.993105 1.922899 +Ta 9.9461 6.81388 6.73985 -0.837177 -1.923205 -1.883599 +Ta 1.46223 8.29911 8.22847 1.981531 0.926889 0.882329 +Ta 3.56097 6.69411 6.63008 -2.368401 -0.099926 0.349055 +Ta 4.97662 5.05599 5.0457 0.641095 -0.663324 -0.062532 +Ta 8.47313 4.93262 4.89931 -1.205654 0.412649 0.354766 +Ta 4.99461 8.38381 5.00182 0.283353 -0.567275 -0.555014 +Ta 8.15164 8.40758 4.84002 1.070067 -0.7384 0.47295 +Ta 5.02489 5.02411 8.3462 -1.295414 -0.424201 -1.125591 +Ta 8.29233 4.81641 8.42543 1.342299 3.650693 -2.347555 +Ta 5.13768 8.20531 8.35183 -1.942023 1.3521 0.356008 +Ta 6.7424 6.82181 6.74362 -1.121731 -2.790179 -1.913012 +Ta 8.24574 8.2733 8.18525 1.245134 1.248761 2.999274 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-631.669379 stress="43133.57 -1318.24 471.24 -1318.24 48697.43 3329.94 471.24 3329.94 47363.12" +Ta 9.94799 9.88693 0.10122 -0.263284 1.216688 -1.883794 +Ta 1.86889 1.76555 1.56581 -1.932894 -0.197466 0.799563 +Ta 3.18914 9.88171 0.13041 0.610905 0.517831 -1.648338 +Ta 9.92665 3.38968 9.84955 0.317542 -1.257416 1.688263 +Ta 3.43358 3.54499 0.1688 -1.726787 -2.050304 -2.386849 +Ta 9.82474 0.16394 3.32778 2.216383 -1.538245 -0.264099 +Ta 3.17727 9.89254 3.26737 1.70172 0.460024 0.157384 +Ta 0.07445 3.24025 3.20793 -0.069552 0.434181 0.546568 +Ta 3.36565 3.516 3.35675 0.112956 -1.917705 -0.223914 +Ta 5.16123 1.6239 1.55508 -3.303498 2.564182 1.651578 +Ta 6.55575 0.21191 0.17217 1.231731 -2.686607 -3.911866 +Ta 8.29508 1.55441 1.6632 0.089146 2.52746 -0.701653 +Ta 6.73309 3.48714 9.89848 -2.274779 -2.67868 1.66594 +Ta 6.59035 0.09173 3.21496 -0.0633 -0.576713 2.012973 +Ta 6.64791 3.2176 3.34745 0.160139 1.027979 0.160616 +Ta 1.65171 4.94471 1.7425 -0.713082 0.706387 -1.212205 +Ta 9.93323 6.79042 0.0161 -0.225077 -1.132914 -0.016869 +Ta 1.4431 8.3808 1.76113 1.378961 -0.749711 -0.52572 +Ta 3.21108 6.66508 0.00376 -0.00978 -0.476703 -0.29896 +Ta 9.81714 6.70548 3.17335 0.208961 -0.701521 1.301811 +Ta 3.21572 6.591 3.22023 1.033304 1.008256 0.532303 +Ta 4.91106 4.93792 1.58572 1.678571 2.009249 1.603115 +Ta 8.26464 4.94698 1.60854 0.497683 0.531052 0.869356 +Ta 4.90809 8.44903 1.49243 0.088267 -1.613979 1.633781 +Ta 6.59154 6.59584 9.95944 0.505361 0.227865 0.830287 +Ta 8.21527 8.54264 1.72812 -0.429569 -2.313543 -0.559364 +Ta 6.55385 6.57757 3.26324 0.271827 0.622681 0.181604 +Ta 1.75661 1.52675 4.84155 -0.633945 1.321519 1.006441 +Ta 9.87636 0.21376 6.70268 0.45418 -1.893615 -0.40218 +Ta 1.6521 1.61415 8.35169 0.600238 0.373907 0.119151 +Ta 3.44156 0.04311 6.6096 -1.495661 -0.599002 0.704379 +Ta 0.09339 3.37032 6.65029 -1.099312 -1.412438 -0.819685 +Ta 3.18042 3.28906 6.45515 0.992949 0.211285 1.220556 +Ta 5.00918 1.65807 5.12559 0.127178 -0.0364 -1.088507 +Ta 8.38565 1.61267 4.93819 -1.405672 1.604515 0.911956 +Ta 4.81649 1.82535 8.27026 1.005288 -0.428096 0.38029 +Ta 6.74177 9.88632 6.6854 -1.192978 0.733832 -0.379597 +Ta 8.06265 1.81199 8.23079 2.096046 -1.128412 0.494263 +Ta 6.62079 3.42161 6.7044 -0.241025 -0.422289 -1.432335 +Ta 1.71584 5.10974 5.01063 -0.952074 0.094302 -0.330628 +Ta 1.6423 8.21258 4.88283 -0.325763 0.887706 0.945961 +Ta 1.49636 4.82702 8.22043 2.120092 2.257811 0.840294 +Ta 9.95578 6.72188 6.72066 -0.190571 -0.973108 -1.045394 +Ta 1.57396 8.29892 8.32339 0.49698 0.587894 -0.638339 +Ta 3.53534 6.71052 6.61516 -2.080422 -0.439087 0.577691 +Ta 4.91158 5.00762 4.99897 1.141976 -0.039622 -0.08708 +Ta 8.42976 4.87775 4.88036 -0.952974 0.858021 0.171909 +Ta 4.90384 8.41136 4.98652 0.894637 -0.884584 -0.741048 +Ta 8.2864 8.42598 4.87128 -0.087899 -0.922239 0.910409 +Ta 5.03024 4.97737 8.34689 -1.018587 0.572925 -0.691072 +Ta 8.23151 4.84154 8.4374 1.578619 3.115272 -2.575512 +Ta 5.1302 8.08126 8.35768 -1.750753 2.547363 0.298061 +Ta 6.65325 6.73813 6.7005 0.162071 -1.670992 -1.976694 +Ta 8.2436 8.19187 8.19738 0.665528 1.721207 1.625195 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-632.431277 stress="39332.07 -484.03000000000003 -591.5 -484.03000000000003 42463.85 -935.67 -591.5 -935.67 44557.78" +Ta 0.01093 0.07201 0.09451 -0.133033 -0.624676 -1.390718 +Ta 1.86279 1.76064 1.51659 -1.592195 -0.069139 1.205785 +Ta 3.2078 9.79995 0.13153 0.540433 1.454104 -1.58264 +Ta 9.85766 3.40762 9.89988 1.024661 -1.342485 0.791698 +Ta 3.38902 3.43935 0.04627 -0.448466 -0.286011 -0.80136 +Ta 9.90188 0.13348 3.29636 1.537302 -1.039386 0.836358 +Ta 3.22408 9.86832 3.24936 1.3552 0.851114 0.539138 +Ta 0.12559 3.29783 3.20677 -1.020326 -0.682337 1.223972 +Ta 3.36531 3.39767 3.43601 0.009962 -0.529326 -1.103499 +Ta 5.15746 1.68746 1.60975 -2.532105 1.453447 0.682011 +Ta 6.67484 0.22558 0.19511 -0.045042 -2.082264 -2.946332 +Ta 8.39432 1.57083 1.68829 -0.326523 2.974804 -0.552053 +Ta 6.7901 3.4905 9.84778 -2.280421 -1.914956 1.902637 +Ta 6.66098 0.16369 3.1821 -0.458515 -1.404543 2.285847 +Ta 6.68975 3.33374 3.35351 -0.189956 -0.055081 0.175264 +Ta 1.51952 4.8757 1.72333 1.250032 1.568243 -1.070974 +Ta 9.93504 6.80931 0.00911 -0.545334 -1.102829 0.05256 +Ta 1.53614 8.31731 1.75831 0.412055 0.075595 -1.050824 +Ta 3.19933 6.67436 9.9199 -0.185239 -1.027413 0.207555 +Ta 9.87719 6.84896 3.30936 0.023055 -2.415004 0.073182 +Ta 3.27549 6.6063 3.18917 0.469425 0.419811 0.76263 +Ta 5.00755 4.96297 1.63652 -0.168999 0.238458 0.154223 +Ta 8.27314 4.95228 1.66284 0.330644 1.338439 0.511823 +Ta 4.91774 8.42919 1.48115 0.474143 -1.326573 1.888404 +Ta 6.55832 6.62377 9.94221 1.26809 -0.236095 1.051695 +Ta 8.27021 8.49129 1.78853 -0.55743 -1.432265 -0.989698 +Ta 6.39844 6.56795 3.35477 1.561076 0.83826 -0.364502 +Ta 1.77582 1.5455 4.9351 -1.060253 0.494227 0.023332 +Ta 9.87126 0.15154 6.74741 0.212135 -1.347122 -0.696834 +Ta 1.74456 1.52234 8.31732 0.085858 1.095537 0.038296 +Ta 3.45815 9.88882 6.55866 -1.684608 0.594275 1.383549 +Ta 0.03304 3.29479 6.73355 -0.261879 -0.877624 -1.394156 +Ta 3.18079 3.30298 6.42253 1.207944 0.171277 1.336295 +Ta 4.9603 1.57723 4.99617 0.634253 0.567922 -0.173103 +Ta 8.3559 1.62409 5.03154 -0.530634 1.162549 -0.066204 +Ta 4.7903 1.73365 8.2792 1.03526 -0.144088 0.183756 +Ta 6.74404 9.77079 6.64995 -1.450453 2.324287 -0.166798 +Ta 8.09234 1.79785 8.24264 1.673615 -1.361805 0.313033 +Ta 6.57421 3.42967 6.77064 0.019605 -0.880931 -1.798564 +Ta 1.57913 5.11576 4.95243 0.306594 -0.25138 -0.080154 +Ta 1.69273 8.20716 4.92075 -0.341052 1.046973 0.557303 +Ta 1.43354 4.91751 8.16401 2.287861 1.338427 1.255018 +Ta 0.01425 6.67723 6.65523 -1.147897 -0.077148 -0.417608 +Ta 1.58291 8.27957 8.26309 0.342823 0.685693 0.016051 +Ta 3.42748 6.83665 6.641 -1.510001 -2.239526 0.838695 +Ta 4.97343 5.04097 5.00585 -0.037888 -0.412025 0.456637 +Ta 8.4039 4.8646 4.9179 -0.583261 0.965744 0.28682 +Ta 4.91928 8.3318 5.11892 1.250045 -0.399127 -2.452135 +Ta 8.20159 8.28199 4.88507 0.813012 0.601139 0.388164 +Ta 5.04212 4.99253 8.32778 -1.424968 0.603147 -0.546645 +Ta 8.29629 4.88656 8.35075 0.628928 2.792969 -1.330955 +Ta 5.08862 8.21773 8.50315 -0.984696 1.400694 -1.476016 +Ta 6.79769 6.74824 6.68609 -1.854116 -2.150746 -0.908504 +Ta 8.1091 8.29833 8.26479 2.601277 0.654768 1.938542 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-630.960068 stress="47457.030000000006 -1005.83 -232.22 -1005.83 51553.91 452.42 -232.22 452.42 48272.9" +Ta 0.05485 9.94068 0.04882 -0.759723 0.349463 -1.073784 +Ta 1.85805 1.77201 1.5217 -1.724392 -0.312777 1.581767 +Ta 3.16512 9.83319 0.13832 1.061743 0.568667 -1.386846 +Ta 9.93006 3.33808 9.91253 -0.064995 -0.093866 0.630283 +Ta 3.35014 3.4521 0.05567 -0.390836 -0.380588 -0.755337 +Ta 9.83256 0.11516 3.3997 1.419777 -1.102908 -0.922237 +Ta 3.23053 9.80404 3.17024 0.958769 1.69459 1.532703 +Ta 0.01161 3.22748 3.27368 0.022937 0.373478 0.292145 +Ta 3.35601 3.5215 3.45824 0.330549 -1.676711 -0.671565 +Ta 5.17312 1.6729 1.58962 -2.671903 1.121811 0.197691 +Ta 6.67768 0.12311 0.12029 -0.440876 -1.26923 -2.349462 +Ta 8.34051 1.56504 1.62363 0.168904 1.957241 -0.015229 +Ta 6.78008 3.36169 9.8788 -1.638783 -0.833959 1.395422 +Ta 6.60936 0.19924 3.21319 -0.445878 -1.774358 1.382608 +Ta 6.66488 3.23598 3.33678 -0.05205 1.041637 0.440105 +Ta 1.55882 4.89699 1.83484 0.420221 0.664634 -1.787995 +Ta 9.92966 6.74077 0.07931 -0.240379 -0.888703 -0.594008 +Ta 1.46294 8.36123 1.80347 1.383538 -0.598636 -1.619561 +Ta 3.27604 6.65474 9.90339 -0.790555 -1.047873 0.411754 +Ta 9.88531 6.85002 3.21939 -0.582286 -2.052939 1.256318 +Ta 3.29061 6.52643 3.19139 0.073936 1.783087 1.280681 +Ta 4.89996 4.99982 1.70189 1.223371 -0.15804 -0.71227 +Ta 8.31065 5.01116 1.69232 -0.087953 0.030026 -0.109796 +Ta 4.88784 8.33857 1.51732 0.850961 -0.596673 1.090247 +Ta 6.50104 6.53275 9.80774 2.177734 -0.433205 2.899269 +Ta 8.2643 8.49938 1.67302 -0.503687 -1.58688 0.09942 +Ta 6.55463 6.57827 3.32912 0.424308 0.463881 -0.236654 +Ta 1.62393 1.56011 4.84451 0.739422 0.750623 1.039514 +Ta 9.83601 0.23425 6.80872 1.000448 -2.657832 -1.896794 +Ta 1.61133 1.59769 8.41214 1.032998 0.937424 -0.476098 +Ta 3.35598 0.02593 6.56637 -1.123068 -0.410917 1.065083 +Ta 0.09395 3.33379 6.73292 -1.590772 -1.594874 -2.032464 +Ta 3.10315 3.36912 6.45924 1.749889 -0.890546 1.008948 +Ta 4.94948 1.60844 5.13297 0.326327 0.438573 -0.854681 +Ta 8.3112 1.6084 4.98866 -0.787743 1.376575 0.740112 +Ta 4.84637 1.81183 8.24772 0.358933 -1.184604 0.522666 +Ta 6.65846 9.76479 6.73502 -0.922055 2.08298 -0.978385 +Ta 8.20906 1.73062 8.14887 0.457034 -0.533352 2.19381 +Ta 6.58641 3.34768 6.84906 -0.07115 -0.232275 -3.047979 +Ta 1.68643 5.13518 4.9899 -0.983213 0.345899 0.008163 +Ta 1.66974 8.17852 4.94291 -0.25579 1.350395 0.365493 +Ta 1.47384 4.8564 8.10261 2.294153 2.563508 2.527259 +Ta 9.88912 6.80164 6.77309 -0.120678 -1.620395 -1.826051 +Ta 1.55837 8.19547 8.30267 0.878074 1.467856 0.015021 +Ta 3.56356 6.83284 6.56625 -2.486358 -1.682642 1.765681 +Ta 4.99706 5.12232 5.11423 0.43805 -1.159229 -0.988294 +Ta 8.4671 4.91132 4.92219 -1.21811 0.738609 0.182139 +Ta 4.87329 8.34516 4.9908 1.555301 0.282701 -1.632594 +Ta 8.1534 8.37445 4.79401 0.515688 -0.19719 1.530097 +Ta 5.00952 4.94855 8.26218 -1.33193 0.185129 -0.033086 +Ta 8.21481 4.8505 8.29903 1.753267 2.042376 0.013681 +Ta 5.14988 8.12501 8.49478 -2.325196 2.631836 -1.723209 +Ta 6.79841 6.70737 6.74515 -1.373171 -1.292054 -2.073736 +Ta 8.2086 8.27306 8.2346 1.367197 1.020256 2.330032 +54 +Lattice = "9.96000003815 0.0 0.0 0.0 9.96000003815 0.0 0.0 0.0 9.96000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-623.378198 stress="80008.25 -785.4100000000001 1601.25 -785.4100000000001 86520.39 4960.87 1601.25 4960.87 85233.93000000001" +Ta 9.95615 9.94979 0.16514 -0.137356 -0.028883 -3.40463 +Ta 1.87163 1.71307 1.41378 -1.76357 0.590114 2.267852 +Ta 3.17989 9.83685 0.10642 1.277421 0.225697 -1.841016 +Ta 9.90024 3.33884 9.82529 0.735381 -0.941566 1.77777 +Ta 3.4188 3.54303 0.14009 -1.606974 -1.518343 -1.948061 +Ta 9.8553 0.24533 3.33787 2.112303 -3.154318 -0.288821 +Ta 3.17514 9.74142 3.2 1.589191 1.94113 1.194543 +Ta 0.11128 3.26365 3.15053 -0.364264 -0.441607 0.999143 +Ta 3.37385 3.56077 3.43718 -0.10161 -1.946969 -0.790652 +Ta 5.20458 1.63365 1.50672 -4.374578 3.807338 1.826632 +Ta 6.57608 0.24353 0.2053 1.355941 -3.643228 -5.429459 +Ta 8.39734 1.42414 1.60164 -0.6903 5.287807 -0.169411 +Ta 6.79744 3.4915 9.76717 -3.482997 -2.71942 3.817554 +Ta 6.57033 0.23978 3.13517 0.116586 -1.988113 3.629484 +Ta 6.72113 3.22949 3.3633 -0.338679 0.658098 0.181119 +Ta 1.57149 4.94775 1.80091 0.075728 0.493399 -1.98724 +Ta 9.92064 6.87072 0.13795 -0.725063 -1.775537 -0.966934 +Ta 1.41785 8.41983 1.76001 1.411759 -1.132459 -0.69594 +Ta 3.14851 6.64163 0.03349 0.008652 -0.525052 -0.43074 +Ta 9.7788 6.83849 3.18243 0.240296 -2.124804 1.273631 +Ta 3.16533 6.57739 3.14068 1.48579 1.371308 1.35272 +Ta 4.90709 4.92946 1.61468 1.153866 1.203555 0.949633 +Ta 8.33316 4.92031 1.59073 -0.391861 0.974553 0.849438 +Ta 4.9596 8.47655 1.51542 -0.546245 -2.139501 1.15131 +Ta 6.44823 6.51342 9.85247 2.586298 -0.265344 3.052647 +Ta 8.17315 8.54045 1.75264 -0.705353 -2.252394 -0.493293 +Ta 6.39303 6.44322 3.27828 1.523627 1.285888 -0.061445 +Ta 1.70938 1.43709 4.84222 0.306581 1.628448 1.044131 +Ta 9.71238 0.24769 6.81385 1.995125 -2.589965 -0.973181 +Ta 1.68921 1.55889 8.35846 0.351955 0.61258 -0.208928 +Ta 3.47749 9.92814 6.63177 -2.081328 0.048903 1.244886 +Ta 0.07656 3.32278 6.77536 -1.946033 -1.979053 -2.885009 +Ta 3.07793 3.27871 6.40803 1.81774 -0.328617 1.303887 +Ta 4.90115 1.58004 5.10411 0.818241 0.705137 -0.829745 +Ta 8.43888 1.56841 5.00344 -2.225694 2.689319 0.426868 +Ta 4.81957 1.88977 8.30861 0.398342 -1.185455 -0.079158 +Ta 6.73863 9.78981 6.71678 -2.05864 2.854477 -1.371358 +Ta 8.05528 1.82891 8.19103 1.951662 -1.704639 1.321716 +Ta 6.59394 3.44619 6.83462 -0.445378 -0.730496 -3.696673 +Ta 1.65312 5.15331 5.0431 -0.703206 0.151193 -0.646398 +Ta 1.60774 8.12544 4.90328 -0.101304 1.629949 1.006095 +Ta 1.42058 4.79056 8.10344 3.354131 3.342928 2.609888 +Ta 9.92554 6.78882 6.73898 -1.110388 -1.85868 -1.874234 +Ta 1.4639 8.19238 8.28284 1.738894 1.866439 0.339074 +Ta 3.56301 6.81221 6.61544 -3.063945 -1.111905 1.132298 +Ta 4.934 5.10947 5.11506 0.832308 -0.890416 -0.494106 +Ta 8.45728 4.85519 4.78408 -1.053171 0.965832 0.968872 +Ta 4.91173 8.4049 5.06479 1.33012 -0.900003 -2.085329 +Ta 8.16172 8.38305 4.77586 0.217903 -0.195045 1.235079 +Ta 4.96219 4.997 8.25034 -1.340837 0.253721 -0.064669 +Ta 8.22081 4.83811 8.40873 2.589217 4.367823 -2.571794 +Ta 5.19313 8.07977 8.4862 -3.823089 3.630743 -0.94626 +Ta 6.77011 6.85567 6.82197 -2.081899 -4.511915 -4.402203 +Ta 8.12043 8.25909 8.1457 3.888707 1.997353 4.680418 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz new file mode 100644 index 0000000000..e1fbb58bbc --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Displaced_FCC.xyz @@ -0,0 +1,450 @@ +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.899463 stress="44324.590000000004 -88.44 -112.43 -88.44 44600.920000000006 281.49 -112.43 281.49 42648.37" +Ta 8.39872 8.3966 0.05505 0.06463 0.245549 -0.122629 +Ta 2.17054 2.11769 12.51793 -1.187171 -0.130259 0.732895 +Ta 2.0533 8.35895 2.13547 0.233297 0.276883 -0.580405 +Ta 8.38008 2.10628 2.0551 0.08252 -0.095821 -0.260646 +Ta 4.23293 0.07434 0.0467 -0.277801 -0.575764 -0.709591 +Ta 6.2651 2.18178 0.00596 0.79823 -0.246753 -0.159608 +Ta 6.25171 8.32714 2.06 0.878956 0.397963 0.635148 +Ta 4.23709 2.08122 2.04351 -0.562206 0.342387 0.661272 +Ta 0.01795 4.28026 0.03906 0.03593 -0.753743 -0.492226 +Ta 2.17486 6.29122 12.54891 -0.292549 0.564337 0.480079 +Ta 2.07869 4.28118 2.16843 0.802077 -0.587367 -0.741571 +Ta 0.03245 6.22138 2.08055 -0.303096 1.061223 0.205298 +Ta 0.05248 0.05717 4.13572 -0.808599 -0.191264 0.378476 +Ta 2.07678 2.17993 4.13839 0.013435 -0.436677 0.322097 +Ta 2.12704 8.36983 6.31443 -0.47643 0.64169 -0.334506 +Ta 8.3705 2.08925 6.34697 0.005647 -0.087278 -0.862051 +Ta 8.38688 0.07691 8.44598 -0.055963 -0.649155 -0.697661 +Ta 2.01928 2.13994 8.43334 1.328975 0.162973 -0.03981 +Ta 2.04284 0.00054 10.51116 0.153873 0.277763 0.303457 +Ta 8.3396 2.16616 10.45414 0.471147 -0.416926 1.590978 +Ta 4.14844 4.17913 12.54023 0.538274 0.344873 0.560429 +Ta 6.2757 6.28315 12.58489 -0.093969 -0.269964 -0.315362 +Ta 6.31105 4.1801 2.07691 -0.802185 0.349566 -0.345139 +Ta 4.1932 6.35885 2.05181 -0.289199 -0.820619 0.167236 +Ta 4.13608 8.35781 4.16416 0.306789 0.418729 -0.132841 +Ta 6.25772 2.18015 4.23088 0.265817 -1.013408 -0.174927 +Ta 6.21768 8.33441 6.28609 0.203365 0.059608 -0.446274 +Ta 4.21646 2.0257 6.25407 -0.176754 0.397415 0.650479 +Ta 4.11746 0.08256 8.45795 0.186491 -0.410856 0.068111 +Ta 6.30974 2.0663 8.41949 -0.752342 -0.087175 -0.586156 +Ta 6.3525 8.38938 10.49726 -0.44574 0.07188 0.558282 +Ta 4.22552 2.10093 10.54512 -0.02775 -0.023834 -0.918408 +Ta 8.31931 4.18624 4.12268 0.353673 0.002916 1.279805 +Ta 2.07372 6.27335 4.24137 -0.117409 -0.2389 0.08123 +Ta 2.14629 4.16947 6.30781 -0.615193 -0.022235 0.165676 +Ta 8.34652 6.37659 6.30287 0.054827 -0.339782 -0.192988 +Ta 0.03288 4.14327 8.42559 -0.136471 1.054922 -0.681011 +Ta 2.01843 6.3563 8.36368 0.358704 -0.63918 0.366829 +Ta 2.08465 4.24206 10.56487 -0.018445 0.035124 -1.175245 +Ta 8.39771 6.35777 10.52103 -0.075528 -0.463245 -0.015453 +Ta 4.18258 4.14181 4.17443 0.116808 0.364647 -0.254759 +Ta 6.22019 6.23685 4.13448 0.381966 0.454078 0.397164 +Ta 6.28851 4.24961 6.33299 0.186246 0.002802 0.096346 +Ta 4.13463 6.26413 6.29428 0.495766 0.350443 0.359588 +Ta 4.281 4.2574 8.39181 -0.903776 -0.621644 0.379359 +Ta 6.28467 6.34316 8.44502 0.157149 0.143513 -0.095499 +Ta 6.35243 4.1584 10.43469 -0.364583 0.937808 0.436386 +Ta 4.17724 6.33497 10.52826 0.308567 0.162755 -0.541855 +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.922478 stress="44249.71 -651.04 -186.65 -651.04 44112.909999999996 -1023.35 -186.65 -1023.35 43244.3" +Ta 0.06343 8.3606 12.52321 -0.696701 0.940785 0.465297 +Ta 2.13463 2.12169 0.0276 -1.12333 0.576705 -0.026641 +Ta 2.07364 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6.32831 6.30033 4.23746 -0.368349 0.352357 -1.043225 +Ta 6.26272 4.22118 6.22845 0.153851 -0.400134 0.035347 +Ta 4.22203 6.31398 6.22074 -0.268132 -0.584423 0.698344 +Ta 4.25894 4.24103 8.47645 -0.353687 -0.638133 -0.793996 +Ta 6.25491 6.2908 8.36135 0.799557 0.331093 0.79638 +Ta 6.21723 4.19649 10.48535 1.309309 -0.431997 0.676066 +Ta 4.26927 6.21862 10.51505 -0.662374 1.213381 0.103354 +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.027926 stress="43564.39 -49.54 -99.3 -49.54 45432.35 275.06 -99.3 275.06 40185.14" +Ta 8.34497 8.34551 12.5956 0.712799 0.267536 -0.153036 +Ta 2.0558 2.04577 0.01276 0.261385 -0.290707 -0.127804 +Ta 2.06838 8.37737 2.16659 0.672547 0.395646 -1.312629 +Ta 0.00359 2.05074 2.15226 -0.320824 0.421623 -0.432403 +Ta 4.26826 8.33822 0.02108 -0.755392 0.804853 0.059577 +Ta 6.33489 2.131 12.53088 -0.426566 -0.592698 0.445778 +Ta 6.25404 0.03209 2.05073 0.258429 0.220942 0.825671 +Ta 4.16384 2.13978 2.12517 0.060709 -0.255028 -0.249772 +Ta 8.36731 4.13909 0.0525 0.331667 0.645722 -0.10797 +Ta 2.15375 6.29902 0.04207 -0.223718 0.33025 -0.423847 +Ta 2.11926 4.2113 2.04 0.077389 -0.274763 0.060731 +Ta 0.06324 6.29457 2.13106 -0.639548 -0.256039 -0.611666 +Ta 0.0522 8.3415 4.1171 -0.688958 0.522915 0.942873 +Ta 2.07655 2.17403 4.20011 -0.235656 -0.209697 0.072817 +Ta 2.1497 8.34384 6.3073 -0.390747 0.045154 -0.212304 +Ta 0.02961 2.09814 6.34863 -0.334421 -0.350008 -0.633984 +Ta 0.07703 0.06114 8.42699 -0.48162 -0.529725 -0.105918 +Ta 2.1146 2.08725 8.35955 0.000134 0.091763 0.144876 +Ta 2.17879 0.01668 10.42251 -0.327921 -0.945931 0.74699 +Ta 0.01535 2.14423 10.49771 0.421563 -0.107154 0.042196 +Ta 4.24355 4.14389 12.57727 -0.490707 -0.151469 0.150492 +Ta 6.30703 6.31257 0.03364 0.317513 -0.514173 0.21469 +Ta 6.21957 4.24141 2.11393 0.747501 -0.932063 -0.27685 +Ta 4.27447 6.25375 2.16537 -0.54996 0.359185 -0.634042 +Ta 4.13684 8.3759 4.1221 0.976955 0.422783 0.46928 +Ta 6.31913 2.1596 4.19723 -0.042125 -0.448326 0.0636 +Ta 6.32938 0.03364 6.23358 0.112289 -0.022674 -0.410219 +Ta 4.15414 2.02652 6.21831 0.551165 0.522365 0.208895 +Ta 4.28152 8.39237 8.35103 -0.247267 -0.367146 -0.056108 +Ta 6.31596 2.06768 8.44393 -0.115638 0.184021 -0.398675 +Ta 6.3285 8.32779 10.51057 -0.165051 0.47747 -0.199364 +Ta 4.12563 2.0398 10.42566 0.443476 0.125337 0.61432 +Ta 8.38026 4.1908 4.13874 0.589643 0.264679 0.088241 +Ta 2.17116 6.35301 4.11791 -0.570772 -1.315435 0.985555 +Ta 2.03626 4.1604 6.34457 0.154161 0.572819 -0.628519 +Ta 8.38985 6.30508 6.28594 0.326379 0.413925 -0.417146 +Ta 8.36103 4.20342 8.38265 -0.217143 0.101356 0.728482 +Ta 2.08955 6.26468 8.3173 0.243414 0.178383 0.814981 +Ta 2.15221 4.23276 10.51632 -0.473082 0.143977 0.127608 +Ta 8.36864 6.28423 10.50391 0.518348 -0.281377 0.03593 +Ta 4.17037 4.21177 4.21967 -0.156993 -0.293509 0.422478 +Ta 6.32577 6.23846 4.15284 0.005152 0.74102 0.318444 +Ta 6.34611 4.25945 6.31433 -0.335588 -0.895129 0.197851 +Ta 4.21525 6.23105 6.29066 0.022941 0.346622 -0.028249 +Ta 4.1532 4.14295 8.36799 0.730355 0.232327 -0.123611 +Ta 6.32703 6.37247 8.32622 -0.158654 -0.470012 0.487803 +Ta 6.2491 4.16576 10.55905 0.217972 0.346985 -0.975743 +Ta 4.26539 6.24873 10.54677 -0.405539 0.323408 -0.750301 +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.968399 stress="43047.68 454.90999999999997 -179.26 454.90999999999997 45952.240000000005 326.2 -179.26 326.2 41269.62" +Ta 8.33107 8.3509 0.0015 0.920711 0.047635 0.466085 +Ta 2.15215 2.06155 0.00638 0.013766 0.114377 0.114976 +Ta 2.17243 8.36545 2.15847 -0.432619 0.744561 -0.543999 +Ta 0.00213 2.13268 2.0346 0.046002 -1.061264 0.961179 +Ta 4.23222 0.05817 12.55891 -0.409962 -0.778639 -0.063284 +Ta 6.26764 2.04607 0.0766 -0.214809 0.598564 -0.689581 +Ta 6.24022 8.35975 2.09956 0.446009 0.343529 0.506397 +Ta 4.25858 2.10916 2.17653 -0.950565 0.012664 -0.279387 +Ta 8.36413 4.13793 0.03804 0.227157 0.360461 -0.615113 +Ta 2.07699 6.23218 0.02357 -0.035908 0.836465 0.1878 +Ta 2.04438 4.13335 2.10915 0.215365 0.362086 -0.128602 +Ta 8.34053 6.35158 2.10339 0.192164 -0.413234 -0.37135 +Ta 8.39644 8.33273 4.21315 -0.029012 0.821143 -0.309048 +Ta 2.05049 2.18199 4.27857 -0.15645 -0.41091 -0.813722 +Ta 2.10797 0.00795 6.24152 -0.317156 -0.701413 0.424479 +Ta 0.00876 2.1029 6.29925 -0.221688 -0.231517 -0.287747 +Ta 0.00111 8.39169 8.41011 0.358727 -0.010756 -0.601951 +Ta 2.07824 2.14165 8.32985 0.262314 -0.445469 0.887731 +Ta 2.04556 0.08072 10.52474 0.5264 -0.285219 -0.083721 +Ta 8.37798 2.01756 10.54116 -0.140639 1.218338 -0.186234 +Ta 4.12695 4.2567 0.0353 0.753601 -0.317693 0.037295 +Ta 6.32498 6.30315 0.03712 -0.388071 -0.337876 -0.313802 +Ta 6.30962 4.14127 2.13365 -0.135269 0.601454 0.056099 +Ta 4.23315 6.34774 2.12982 -0.212883 -0.527314 -0.160335 +Ta 4.19249 0.03152 4.23264 -0.076723 -0.943434 0.376392 +Ta 6.23832 2.03393 4.19631 1.15411 0.515942 0.335054 +Ta 6.34797 8.36641 6.29619 -0.34515 0.166198 -0.034551 +Ta 4.17707 2.07642 6.27401 0.591806 0.420296 0.519899 +Ta 4.21362 8.37068 8.38105 -0.080896 0.523146 -0.053202 +Ta 6.36717 2.12038 8.33147 -0.401482 -0.340538 0.569328 +Ta 6.37677 8.37217 10.48208 -0.574779 0.057651 -0.218756 +Ta 4.263 2.08575 10.46917 0.085217 0.16737 -0.392696 +Ta 0.00308 4.25945 4.25831 -0.216132 -0.940307 -0.693366 +Ta 2.02019 6.29183 4.12359 0.782573 -0.22301 0.653063 +Ta 2.13428 4.1517 6.3785 0.043308 1.139429 -0.121789 +Ta 8.35004 6.21881 6.28464 1.158421 0.740718 0.664429 +Ta 8.39923 4.25788 8.41667 0.108854 -0.46318 0.567778 +Ta 2.14057 6.3406 8.46909 -0.263525 0.035096 -0.867844 +Ta 2.1474 4.23778 10.49162 -0.289223 -1.035858 0.015625 +Ta 0.0553 6.25623 10.45097 -0.282479 0.0763 0.811523 +Ta 4.15104 4.23317 4.16596 0.281648 0.167552 0.379349 +Ta 6.33045 6.25832 4.24115 -0.699707 0.07144 -0.17646 +Ta 6.37853 4.15779 6.33602 -1.073636 -0.112077 -0.599552 +Ta 4.1996 6.23651 6.33229 -0.262227 0.289885 -0.585827 +Ta 4.28008 4.27309 8.43274 -0.041823 -0.686192 -0.088247 +Ta 6.33862 6.31947 8.39033 -0.051946 -0.054734 0.085119 +Ta 6.30961 4.25884 10.56206 0.075121 -0.542769 0.057588 +Ta 4.20876 6.32794 10.48641 0.061486 0.431101 0.602978 +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-556.047132 stress="42983.7 837.4200000000001 145.2 837.4200000000001 43867.59 -1054.67 145.2 -1054.67 42053.840000000004" +Ta 8.35391 0.02768 12.53195 0.2996 0.097159 -0.189691 +Ta 2.09406 2.10567 12.58345 -0.566566 -0.276803 -0.258138 +Ta 2.0736 8.3527 2.13624 0.431138 0.069631 -0.176146 +Ta 0.07104 2.02659 2.16207 -0.798628 0.179308 -0.911212 +Ta 4.24337 0.07189 0.06066 -0.667104 -1.01187 -0.253714 +Ta 6.24014 2.08636 12.54857 0.783637 0.195082 0.154676 +Ta 6.33344 8.39148 2.02558 -0.303788 0.247493 1.015414 +Ta 4.16535 2.06646 2.04504 0.073468 0.186828 0.468777 +Ta 8.32677 4.23996 0.02711 0.81379 -0.478646 0.053713 +Ta 2.08781 6.37504 12.59133 0.032354 -0.135994 0.303608 +Ta 2.06443 4.14688 2.08857 -0.166601 0.775039 -0.532869 +Ta 8.38638 6.37661 2.05779 -0.182172 -0.557039 0.479008 +Ta 8.37411 8.39962 4.27195 0.241148 -0.01589 -0.246337 +Ta 2.10985 2.13127 4.13256 0.516219 -0.39379 1.293154 +Ta 2.14384 0.00652 6.34882 0.125171 0.286979 -0.653648 +Ta 8.34346 2.03521 6.31512 0.018758 0.590464 0.348758 +Ta 0.03525 8.32946 8.41429 -0.219143 0.55592 0.013803 +Ta 2.12988 2.0852 8.36064 -0.099944 0.308003 0.252642 +Ta 2.08083 8.32403 10.45611 0.15963 0.438777 0.611576 +Ta 0.02857 2.10046 10.46488 0.00465 0.06223 -0.163579 +Ta 4.12633 4.25698 12.56375 -0.253803 -0.345212 0.164038 +Ta 6.24339 6.25677 0.07703 0.214297 0.405605 -0.193076 +Ta 6.23523 4.15385 2.04007 0.673655 -0.032667 0.435699 +Ta 4.23419 6.22194 2.15425 -0.259175 0.88278 -0.155619 +Ta 4.19632 0.02098 4.26019 0.256837 0.15204 -0.517119 +Ta 6.2787 2.16315 4.12282 -0.232405 -0.499866 0.253482 +Ta 6.34721 8.31974 6.30085 -0.979334 0.910385 0.303536 +Ta 4.28154 2.17035 6.32716 -0.15794 -0.615192 -0.1244 +Ta 4.18199 8.39045 8.46612 0.325504 0.011668 -0.623247 +Ta 6.26218 2.04661 8.48258 0.1676 0.725305 -0.25923 +Ta 6.23956 8.33727 10.47655 0.418626 0.454527 0.207051 +Ta 4.15476 2.10491 10.56002 -0.313925 0.116788 -0.527027 +Ta 0.01924 4.13985 4.22933 -0.14445 0.528571 -0.009114 +Ta 2.08713 6.26332 4.12939 -0.556542 0.338386 0.377019 +Ta 2.15091 4.23252 6.31161 -0.453388 -0.485864 -0.240866 +Ta 0.01574 6.34253 6.34105 0.560159 -0.626169 -0.553544 +Ta 0.06165 4.27339 8.34091 -0.693509 -0.695001 0.015426 +Ta 2.17693 6.29896 8.40088 -0.096806 0.060357 0.058203 +Ta 2.04233 4.27207 10.49743 -0.170105 0.047304 0.328134 +Ta 8.326 6.32148 10.47975 0.051179 -0.370901 0.321938 +Ta 4.17478 4.27838 4.20752 -0.040763 -0.935827 -0.576582 +Ta 6.33594 6.28787 4.27554 0.307038 0.027247 -1.208419 +Ta 6.22034 4.2468 6.22637 0.65603 -0.422269 1.121308 +Ta 4.16145 6.31917 6.2391 0.094184 0.321459 0.407157 +Ta 4.14417 4.25682 8.46183 0.755121 -0.328996 0.17207 +Ta 6.30692 6.29958 8.38648 -0.576112 -0.600141 0.013593 +Ta 6.30183 4.19292 10.57602 0.207371 0.051704 -0.883456 +Ta 4.25713 6.3237 10.54986 -0.254962 -0.198902 0.083246 +48 +Lattice = "8.39999961853 0.0 0.0 0.0 8.39999961853 0.0 0.0 0.0 12.6000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.747848 stress="44613.38 397.28000000000003 -242.23 397.28000000000003 46401.21 -102.86 -242.23 -102.86 43613.280000000006" +Ta 0.02479 8.34418 0.01275 -0.16642 0.336623 -0.17578 +Ta 2.12361 2.14989 0.01237 -0.405458 -0.253401 -0.541818 +Ta 2.15668 0.05545 2.03048 -1.000877 -0.537193 0.264476 +Ta 8.38488 2.15096 2.04122 -0.226412 -0.742284 -0.216619 +Ta 4.26822 0.07709 0.05369 -1.051454 -0.974093 -0.658846 +Ta 6.22169 2.03316 12.57305 1.255557 0.920651 0.507841 +Ta 6.25622 8.38573 2.18037 0.795872 0.410847 -0.509558 +Ta 4.16678 2.07023 2.1321 0.423587 0.619136 0.258117 +Ta 0.05908 4.28115 12.57632 -0.514548 -0.229495 0.223581 +Ta 2.15681 6.25911 12.52611 -0.187265 0.793507 0.590029 +Ta 2.10607 4.20234 2.1649 -0.204517 0.52787 -0.182255 +Ta 8.33964 6.36799 2.06365 0.524674 -0.464522 0.434211 +Ta 8.32432 8.32625 4.27611 0.592658 0.021054 -0.297495 +Ta 2.02168 2.04529 4.16312 0.026264 -0.221166 0.743869 +Ta 2.16588 0.04144 6.35945 -0.460731 -0.235445 -0.58949 +Ta 0.01204 2.05369 6.35048 0.259091 0.326814 -0.495643 +Ta 0.01039 0.00368 8.3336 -0.673018 -0.236784 0.607724 +Ta 2.0362 2.11502 8.41459 0.695682 0.392328 0.347056 +Ta 2.06078 8.33946 10.46227 0.422497 0.624614 0.395156 +Ta 8.39011 2.13863 10.50323 0.037882 -0.407402 0.601189 +Ta 4.20505 4.24743 0.06234 -0.328867 -0.887587 -0.011584 +Ta 6.2258 6.25659 0.00484 0.425855 0.635452 0.199651 +Ta 6.25834 4.14378 2.03463 0.154989 0.155997 0.516394 +Ta 4.15865 6.35101 2.06568 0.13635 -0.562846 0.542472 +Ta 4.24566 0.03553 4.16912 -0.27687 0.238692 0.561637 +Ta 6.36116 2.13477 4.23864 -0.0672 0.263837 -0.212871 +Ta 6.28832 0.03663 6.33587 -0.054626 -0.825117 0.073016 +Ta 4.26921 2.03519 6.33887 -0.525339 0.940356 -0.102505 +Ta 4.20405 0.04164 8.423 0.312009 0.161766 0.440029 +Ta 6.3561 2.16604 8.38015 -0.556637 -0.443675 0.656518 +Ta 6.22231 0.06354 10.57462 0.749122 -0.629719 -0.896467 +Ta 4.23446 2.05368 10.5626 -0.759888 0.841158 -0.975855 +Ta 0.00046 4.14735 4.18932 0.123745 1.012572 -0.167229 +Ta 2.18129 6.36027 4.19805 -0.666359 0.064525 -0.022031 +Ta 2.07916 4.25676 6.35081 0.158957 -0.818787 -0.400517 +Ta 8.3474 6.21802 6.35914 0.325132 0.928801 -0.633002 +Ta 8.32754 4.20214 8.39946 0.837886 0.30854 0.750161 +Ta 2.08917 6.30707 8.37548 -0.142599 -0.403183 0.505543 +Ta 2.09792 4.22452 10.55581 0.108204 -0.342607 -0.998745 +Ta 8.34488 6.35512 10.47699 0.002323 -0.149774 0.008416 +Ta 4.12138 4.12799 4.23746 0.523048 0.17672 0.272443 +Ta 6.23634 6.28138 4.16996 -0.092966 -0.776434 0.306905 +Ta 6.36952 4.2719 6.36773 -1.008562 -0.323291 -1.151597 +Ta 4.13873 6.36014 6.35862 0.771311 -0.156347 -0.591177 +Ta 4.2281 4.26918 8.35417 -0.447945 -1.108738 0.194339 +Ta 6.2637 6.27914 8.44271 -0.036946 0.834555 0.001538 +Ta 6.25795 4.26254 10.56883 0.196157 -0.749479 0.01619 +Ta 4.19511 6.21799 10.50605 -0.003346 0.942955 -0.187417 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz new file mode 100644 index 0000000000..ba2d560f43 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Elastic_BCC.xyz @@ -0,0 +1,400 @@ +2 +Lattice = "3.31180000305 0.0 0.0 0.0131999999285 3.32649993896 0.0 -0.00789999961853 -0.00710000004619 3.30480003357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689367 stress="4063.55 -2978.6600000000003 1761.76 -2978.6600000000003 -667.64 1596.31 1761.76 1596.31 6346.89" +Ta 0.0 0.0 0.0 -0.00044 3e-06 -2e-06 +Ta 1.6585 1.6597 1.6524 0.00044 -3e-06 2e-06 +2 +Lattice = "3.31170010567 0.0 0.0 -0.00419999985024 3.30890011787 0.0 -0.00920000020415 -0.0154999997467 3.328799963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689888 stress="1032.59 906.63 2045.1999999999998 906.63 1918.6499999999999 3453.7599999999998 2045.1999999999998 3453.7599999999998 -4437.12" +Ta 0.0 0.0 0.0 -0.000436 -1e-06 -2e-06 +Ta 1.6491 1.6467 1.6644 0.000436 1e-06 2e-06 +2 +Lattice = "3.3111000061 0.0 0.0 0.00810000021011 3.3273999691 0.0 -0.00889999978244 0.00870000012219 3.31040000916" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689996 stress="1447.25 -1793.1 1960.95 -1793.1 -3771.35 -1928.0900000000001 1960.95 -1928.0900000000001 1685.23" +Ta 0.0 0.0 0.0 0.000438 -0.000443 5e-06 +Ta 1.6552 1.668 1.6552 -0.000438 0.000443 -5e-06 +2 +Lattice = "3.32399988174 0.0 0.0 -0.00179999996908 3.32139992714 0.0 -0.00359999993816 -0.00600000005215 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690957 stress="-9165.53 392.27 787.5 392.27 -8350.429999999998 1310.7 787.5 1310.7 -6953.2" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6593 1.6577 1.6585 0.0 0.0 0.0 +2 +Lattice = "3.31089997292 0.0 0.0 0.0124000003561 3.32559990883 0.0 -0.001200000057 -0.0124000003561 3.3341999054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690521 stress="-8949.18 -2681.52 276.69 -2681.52 -13545.81 2724.27 276.69 2724.27 -16201.730000000001" +Ta 0.0 0.0 0.0 -0.000423 3e-06 0.0 +Ta 1.661 1.6566 1.6671 0.000423 -3e-06 0.0 +2 +Lattice = "3.30999994278 0.0 0.0 0.0110999997705 3.33330011368 0.0 0.00200000009499 -0.00749999983236 3.33319997787" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69038 stress="-11410.16 -2387.02 -421.38 -2387.02 -18621.670000000002 1636.99 -421.38 1636.99 -18577.07" +Ta 0.0 0.0 0.0 0.000419 -3e-06 -1e-06 +Ta 1.6616 1.6629 1.6666 -0.000419 3e-06 1e-06 +2 +Lattice = "3.31480002403 0.0 0.0 -0.00130000000354 3.30679988861 0.0 0.0152000002563 -0.00179999996908 3.31760001183" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689202 stress="4967.67 296.10999999999996 -3428.94 296.10999999999996 7593.91 406.16 -3428.94 406.16 4075.8900000000003" +Ta 0.0 0.0 0.0 0.000444 0.0 -4e-06 +Ta 1.6644 1.6525 1.6588 -0.000444 0.0 4e-06 +2 +Lattice = "3.30529999733 0.0 0.0 -0.00170000002254 3.32520008087 0.0 0.00170000002254 -0.00829999987036 3.32640004158" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-550.9 376.95 -376.77 376.95 -6880.99 1848.91 -376.77 1848.91 -7253.42" +Ta 0.0 0.0 0.0 0.00043 -0.000434 -2e-06 +Ta 1.6527 1.6584 1.6632 -0.00043 0.000434 2e-06 +2 +Lattice = "3.32270002365 0.0 0.0 -0.00240000011399 3.32060003281 0.0 -0.0148999998346 0.00600000005215 3.30489993095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689902 stress="-1938.73 553.61 3301.04 553.61 -1240.33 -1332.82 3301.04 -1332.82 3793.0" +Ta 0.0 0.0 0.0 -4e-06 2e-06 -0.000435 +Ta 1.6527 1.6633 1.6524 4e-06 -2e-06 0.000435 +2 +Lattice = "3.3232998848 0.0 0.0 0.00380000006407 3.30970001221 0.0 -0.0163000002503 -0.00340000004508 3.33060002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690563 stress="-9502.029999999999 -833.58 3604.52 -833.58 -5183.259999999999 750.48 3604.52 750.48 -11765.68" +Ta 0.0 0.0 0.0 -1e-06 0.000427 1e-06 +Ta 1.6554 1.6532 1.6653 1e-06 -0.000427 -1e-06 +2 +Lattice = "3.31620001793 0.0 0.0 0.00319999991916 3.31369996071 0.0 -0.00190000003204 0.00400000018999 3.31730008125" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690207 stress="617.27 -708.54 421.95 -708.54 1415.16 -887.75 421.95 -887.75 266.22" +Ta 0.0 0.0 0.0 -0.000437 -0.000438 0.00044 +Ta 1.6587 1.6588 1.6587 0.000437 0.000438 -0.00044 +2 +Lattice = "3.32719993591 0.0 0.0 0.00240000011399 3.30349993706 0.0 0.00430000014603 -0.0038999998942 3.31030011177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689285 stress="138.79 -534.2 -967.78 -534.2 7805.76 865.88 -967.78 865.88 5611.4" +Ta 0.0 0.0 0.0 0.000447 -2e-06 -0.000443 +Ta 1.667 1.6498 1.6551 -0.000447 2e-06 0.000443 +2 +Lattice = "3.3218998909 0.0 0.0 0.00930000003427 3.30679988861 0.0 0.0109000001103 0.00510000018403 3.31669998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689768 stress="-340.25 -2080.88 -2448.95 -2080.88 4545.72 -1144.55 -2448.95 -1144.55 1351.01" +Ta 0.0 0.0 0.0 -0.000442 -0.000437 0.000444 +Ta 1.671 1.6559 1.6584 0.000442 0.000437 -0.000444 +2 +Lattice = "3.31170010567 0.0 0.0 0.0164999999106 3.3343000412 0.0 -9.99999974738e-05 0.0138999996707 3.30570006371" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68968 stress="-50.55 -3689.6800000000003 -1.47 -3689.6800000000003 -7274.5199999999995 -3083.4 -1.47 -3083.4 1889.91" +Ta 0.0 0.0 0.0 -0.000435 1e-06 0.000433 +Ta 1.664 1.6741 1.6529 0.000435 -1e-06 -0.000433 +2 +Lattice = "3.32259988785 0.0 0.0 0.0109999999404 3.30929994583 0.0 -0.0142000000924 -0.0140000004321 3.32019996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690074 stress="-3803.7000000000003 -2463.9700000000003 3178.14 -2463.9700000000003 463.82 3109.52 3178.14 3109.52 -3014.8100000000004" +Ta 0.0 0.0 0.0 0.000872 0.000428 1.1e-05 +Ta 1.6598 1.6477 1.6601 -0.000872 -0.000428 -1.1e-05 +2 +Lattice = "3.31579995155 0.0 0.0 0.0163000002503 3.31240010262 0.0 0.00620000017807 -0.00879999995232 3.30360007286" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688108 stress="8273.59 -3695.21 -1386.53 -3695.21 9410.130000000001 1972.81 -1386.53 1972.81 12301.0" +Ta 0.0 0.0 0.0 0.000448 -5e-06 -2e-06 +Ta 1.6692 1.6518 1.6518 -0.000448 5e-06 2e-06 +2 +Lattice = "3.31279993057 0.0 0.0 0.000699999975041 3.3220000267 0.0 -0.00209999992512 0.00410000002012 3.30430006981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689241 stress="5705.93 -155.59 468.56 -155.59 2710.42 -920.27 468.56 -920.27 8460.77" +Ta 0.0 0.0 0.0 -1e-06 0.000446 -0.000442 +Ta 1.6557 1.6631 1.6521 1e-06 -0.000446 0.000442 +2 +Lattice = "3.31509995461 0.0 0.0 -0.0077999997884 3.31060004234 0.0 0.0136000001803 -0.0110999997705 3.31699991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68952 stress="3143.69 1764.0800000000002 -3057.7000000000003 1764.0800000000002 4618.12 2493.02 -3057.7000000000003 2493.02 2546.3" +Ta 0.0 0.0 0.0 0.000443 0.000443 -1e-06 +Ta 1.6605 1.6498 1.6585 -0.000443 -0.000443 1e-06 +2 +Lattice = "3.30970001221 0.0 0.0 -0.0141000002623 3.30669999123 0.0 -0.00380000006407 -0.0109999999404 3.30399990082" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.686278 stress="15948.689999999999 3229.23 856.13 3229.23 16943.010000000002 2508.75 856.13 2508.75 17860.57" +Ta 0.0 0.0 0.0 -4e-06 -0.000453 -3e-06 +Ta 1.6459 1.6478 1.652 4e-06 0.000453 3e-06 +2 +Lattice = "3.31279993057 0.0 0.0 0.00680000009015 3.33550000191 0.0 -0.00949999969453 -0.00449999980628 3.33489990234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-15440.51 -1462.0800000000002 2035.5400000000002 -1462.0800000000002 -22399.3 982.8 2035.5400000000002 982.8 -22219.22" +Ta 0.0 0.0 0.0 0.000418 -1e-06 0.000423 +Ta 1.6551 1.6655 1.6675 -0.000418 1e-06 -0.000423 +2 +Lattice = "3.33060002327 0.0 0.0 -0.00740000000224 3.32299995422 0.0 0.00570000009611 0.00219999998808 3.32229995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690811 stress="-17578.07 1606.3700000000001 -1235.27 1606.3700000000001 -15218.79 -469.97 -1235.27 -469.97 -14998.810000000001" +Ta 0.0 0.0 0.0 0.000426 2e-06 -0.000424 +Ta 1.6645 1.6626 1.6611 -0.000426 -2e-06 0.000424 +2 +Lattice = "3.30460000038 0.0 0.0 0.00960000045598 3.32699990273 0.0 -0.0129000004381 0.00889999978244 3.33470010757" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690266 stress="-4850.61 -2063.29 2800.95 -2063.29 -11849.39 -1958.39 2800.95 -1958.39 -14262.01" +Ta 0.0 0.0 0.0 0.000423 -0.00043 -0.000426 +Ta 1.6507 1.6679 1.6673 -0.000423 0.00043 0.000426 +2 +Lattice = "3.3166000843 0.0 0.0 0.00989999994636 3.32179999352 0.0 0.00899999961257 0.00829999987036 3.3178999424" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690597 stress="-3926.0299999999997 -2198.55 -1990.1100000000001 -2198.55 -5568.17 -1841.1599999999999 -1990.1100000000001 -1841.1599999999999 -4321.4800000000005" +Ta 0.0 0.0 0.0 0.000428 0.00043 0.000429 +Ta 1.6678 1.6651 1.659 -0.000428 -0.00043 -0.000429 +2 +Lattice = "3.32559990883 0.0 0.0 0.0149999996647 3.32439994812 0.0 -0.0102000003681 -0.00879999995232 3.31529998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690673 stress="-11060.560000000001 -3311.08 2234.96 -3311.08 -10663.09 1930.59 2234.96 1930.59 -7793.1" +Ta 0.0 0.0 0.0 3e-06 2e-06 0.000427 +Ta 1.6652 1.6578 1.6577 -3e-06 -2e-06 -0.000427 +2 +Lattice = "3.32710003853 0.0 0.0 0.0142999999225 3.31200003624 0.0 0.00529999984428 -0.00150000001304 3.3180000782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-7626.490000000001 -3148.54 -1170.5 -3148.54 -2813.94 319.88 -1170.5 319.88 -4708.87" +Ta 0.0 0.0 0.0 -0.000431 -0.000428 1e-06 +Ta 1.6733 1.6552 1.659 0.000431 0.000428 -1e-06 +2 +Lattice = "3.3218998909 0.0 0.0 0.00829999987036 3.31850004196 0.0 0.0119000002742 0.00230000005104 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690693 stress="-6193.7300000000005 -1837.26 -2623.8700000000003 -1837.26 -5083.38 -517.81 -2623.8700000000003 -517.81 -4646.26" +Ta 0.0 0.0 0.0 -0.00043 3e-06 -0.000429 +Ta 1.671 1.6604 1.6585 0.00043 -3e-06 0.000429 +2 +Lattice = "3.32940006256 0.0 0.0 -0.00769999995828 3.30390000343 0.0 -0.0120000001043 0.0147000001743 3.32710003853" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69021 stress="-9842.3 1710.3600000000001 2678.2400000000002 1710.3600000000001 -1794.44 -3224.8100000000004 2678.2400000000002 -3224.8100000000004 -9105.6" +Ta 0.0 0.0 0.0 -0.000437 2e-06 -0.000436 +Ta 1.6548 1.6593 1.6635 0.000437 -2e-06 0.000436 +2 +Lattice = "3.30669999123 0.0 0.0 -0.0122999995947 3.31839990616 0.0 0.00789999961853 -0.0104999998584 3.31259989738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688943 stress="8333.89 2780.83 -1785.3000000000002 2780.83 4535.25 2375.9700000000003 -1785.3000000000002 2375.9700000000003 6440.179999999999" +Ta 0.0 0.0 0.0 0.000439 -0.000441 -5e-06 +Ta 1.6512 1.6539 1.6563 -0.000439 0.000441 5e-06 +2 +Lattice = "3.33619999886 0.0 0.0 0.00150000001304 3.30669999123 0.0 0.0163000002503 0.0137999998406 3.33039999008" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690136 stress="-18003.329999999998 -360.51 -3576.72 -360.51 -8835.43 -2976.33 -3576.72 -2976.33 -16192.060000000001" +Ta 0.0 0.0 0.0 0.0 0.00042 -4e-06 +Ta 1.677 1.6603 1.6652 0.0 -0.00042 4e-06 +2 +Lattice = "3.30349993706 0.0 0.0 0.0162000004202 3.30900001526 0.0 -0.00700000021607 0.00680000009015 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687444 stress="14486.06 -3661.95 1582.35 -3661.95 12701.029999999999 -1541.32 1582.35 -1541.32 10767.84" +Ta 0.0 0.0 0.0 -0.00045 7e-06 -0.000453 +Ta 1.6563 1.6579 1.6574 0.00045 -7e-06 0.000453 +2 +Lattice = "3.31089997292 0.0 0.0 -0.00889999978244 3.31270003319 0.0 0.00829999987036 0.00520000001416 3.32080006599" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689801 stress="3684.26 1974.24 -1852.3799999999999 1974.24 3114.35 -1156.8400000000001 -1852.3799999999999 -1156.8400000000001 502.12999999999994" +Ta 0.0 0.0 0.0 0.000437 -0.000437 -1e-06 +Ta 1.6552 1.6589 1.6604 -0.000437 0.000437 1e-06 +2 +Lattice = "3.31879997253 0.0 0.0 -0.0110999997705 3.31049990654 0.0 -0.0164999999106 -0.00410000002012 3.32960009575" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690408 stress="-5855.900000000001 2413.85 3653.84 2413.85 -3177.2999999999997 882.09 3653.84 882.09 -9230.779999999999" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6456 1.6532 1.6648 0.0 0.0 0.0 +2 +Lattice = "3.33170008659 0.0 0.0 0.00689999992028 3.3178999424 0.0 -0.0148000000045 0.0147000001743 3.31089997292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690362 stress="-10662.19 -1488.5900000000001 3240.34 -1488.5900000000001 -6300.3099999999995 -3192.45 3240.34 -3192.45 -4075.9999999999995" +Ta 0.0 0.0 0.0 4e-06 -4e-06 0.000429 +Ta 1.6619 1.6663 1.6555 -4e-06 4e-06 -0.000429 +2 +Lattice = "3.3343000412 0.0 0.0 0.00540000014007 3.32949995995 0.0 -0.0140000004321 -0.00460000010207 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688881 stress="-29339.85 -1153.21 2967.17 -1153.21 -27876.05 983.26 2967.17 983.26 -29592.94" +Ta 0.0 0.0 0.0 -0.000413 0.000412 -2e-06 +Ta 1.6628 1.6625 1.6676 0.000413 -0.000412 2e-06 +2 +Lattice = "3.31089997292 0.0 0.0 0.0131999999285 3.32349991798 0.0 -0.00669999979436 -0.00520000001416 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690515 stress="-8945.37 -2854.2900000000004 1466.4299999999998 -2854.2900000000004 -12870.23 1153.96 1466.4299999999998 1153.96 -16851.88" +Ta 0.0 0.0 0.0 0.000847 -0.000435 -0.000427 +Ta 1.6588 1.6591 1.6681 -0.000847 0.000435 0.000427 +2 +Lattice = "3.33450007439 0.0 0.0 0.0136000001803 3.32259988785 0.0 0.00700000021607 0.00400000018999 3.32060003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690551 stress="-19623.16 -2954.7799999999997 -1523.28 -2954.7799999999997 -15920.310000000001 -868.95 -1523.28 -868.95 -15295.98" +Ta 0.0 0.0 0.0 -0.000424 4e-06 2e-06 +Ta 1.6775 1.6633 1.6603 0.000424 -4e-06 -2e-06 +2 +Lattice = "3.30719995499 0.0 0.0 0.00600000005215 3.30640006065 0.0 -0.00870000012219 -0.00480000022799 3.33119988441" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689487 stress="4760.94 -1330.3100000000002 1958.3200000000002 -1330.3100000000002 5030.59 1081.68 1958.3200000000002 1081.68 -2959.67" +Ta 0.0 0.0 0.0 0.000438 -2e-06 2e-06 +Ta 1.6523 1.6508 1.6656 -0.000438 2e-06 -2e-06 +2 +Lattice = "3.32150006294 0.0 0.0 -0.000699999975041 3.30979990959 0.0 0.0129000004381 -0.0104000000283 3.31489992142" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68986 stress="-609.8 175.89 -2883.99 175.89 3169.7000000000003 2312.35 -2883.99 2312.35 1528.81" +Ta 0.0 0.0 0.0 0.000444 -3e-06 -0.000442 +Ta 1.6669 1.6497 1.6574 -0.000444 3e-06 0.000442 +2 +Lattice = "3.30480003357 0.0 0.0 -0.00669999979436 3.31340003014 0.0 -0.00689999992028 0.0142999999225 3.3234000206" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689288 stress="7065.76 1506.72 1557.04 1506.72 4265.53 -3227.4500000000003 1557.04 -3227.4500000000003 1046.89" +Ta 0.0 0.0 0.0 -0.000881 -0.000446 0.0 +Ta 1.6455 1.6638 1.6617 0.000881 0.000446 0.0 +2 +Lattice = "3.32389998436 0.0 0.0 -0.00850000046194 3.32249999046 0.0 -0.00889999978244 -0.00329999998212 3.33500003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690457 stress="-18069.48 1814.44 1923.43 1814.44 -17623.8 707.29 1923.43 707.29 -21466.73" +Ta 0.0 0.0 0.0 -0.00042 -2e-06 -2e-06 +Ta 1.6532 1.6596 1.6675 0.00042 2e-06 2e-06 +2 +Lattice = "3.33189988136 0.0 0.0 0.0142999999225 3.31990003586 0.0 -0.00710000004619 -0.0148999998346 3.33529996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689792 stress="-23150.59 -3063.23 1550.5800000000002 -3063.23 -19490.46 3197.18 1550.5800000000002 3197.18 -24167.48" +Ta 0.0 0.0 0.0 0.000417 -7e-06 -0.000417 +Ta 1.6696 1.6525 1.6676 -0.000417 7e-06 0.000417 +2 +Lattice = "3.33060002327 0.0 0.0 -0.0143999997526 3.32369995117 0.0 -0.00139999995008 -0.0136000001803 3.33200001717" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690006 stress="-22406.35 3075.85 283.12 3075.85 -20306.539999999997 2912.28 283.12 2912.28 -22816.16" +Ta 0.0 0.0 0.0 -4e-06 -0.000417 -3e-06 +Ta 1.6574 1.655 1.666 4e-06 0.000417 3e-06 +2 +Lattice = "3.3259999752 0.0 0.0 -0.00749999983236 3.33489990234 0.0 -0.0097000002861 0.00089999998454 3.31710004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690571 stress="-17118.0 1635.28 2081.98 1635.28 -19844.84 -203.19 2081.98 -203.19 -14345.72" +Ta 0.0 0.0 0.0 2e-06 -1e-06 0.00042 +Ta 1.6544 1.6679 1.6586 -2e-06 1e-06 -0.00042 +2 +Lattice = "3.31739997864 0.0 0.0 -0.0156999994069 3.31970000267 0.0 0.00499999988824 0.0146000003442 3.31509995461" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690213 stress="-2208.17 3473.14 -1080.09 3473.14 -2950.43 -3225.5600000000004 -1080.09 -3225.5600000000004 -1446.74" +Ta 0.0 0.0 0.0 -0.000442 -0.000445 0.000441 +Ta 1.6533 1.6671 1.6576 0.000442 0.000445 -0.000441 +2 +Lattice = "3.31410002708 0.0 0.0 0.0126000000164 3.32780003548 0.0 0.00749999983236 -0.00620000017807 3.33170008659" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690617 stress="-11356.33 -2713.87 -1615.29 -2713.87 -15605.029999999999 1345.96 -1615.29 1345.96 -16800.52" +Ta 0.0 0.0 0.0 -2e-06 2e-06 0.000426 +Ta 1.6671 1.6608 1.6659 2e-06 -2e-06 -0.000426 +2 +Lattice = "3.33410000801 0.0 0.0 -0.00949999969453 3.30469989777 0.0 -0.0119000002742 -0.00879999995232 3.31220006943" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689761 stress="-6865.599999999999 2087.9500000000003 2646.9 2087.9500000000003 2545.62 1920.39 2646.9 1920.39 148.10000000000002" +Ta 0.0 0.0 0.0 0.000443 0.000436 6e-06 +Ta 1.6564 1.648 1.6561 -0.000443 -0.000436 -6e-06 +2 +Lattice = "3.32760000229 0.0 0.0 -0.00190000003204 3.31820011139 0.0 0.000500000023749 -0.0155999995768 3.33640003204" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69027 stress="-19541.46 406.28 -110.74000000000001 406.28 -16673.960000000003 3361.5 -110.74000000000001 3361.5 -22262.14" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6631 1.6513 1.6682 0.0 0.0 0.0 +2 +Lattice = "3.30819988251 0.0 0.0 0.00719999987632 3.32559990883 0.0 0.00159999995958 0.00719999987632 3.32410001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690599 stress="-1982.3500000000001 -1585.1200000000001 -358.04999999999995 -1585.1200000000001 -7502.34 -1599.04 -358.04999999999995 -1599.04 -7019.8099999999995" +Ta 0.0 0.0 0.0 0.0 -2e-06 0.000434 +Ta 1.6585 1.6664 1.6621 0.0 2e-06 -0.000434 +2 +Lattice = "3.31769990921 0.0 0.0 -0.00579999992624 3.31699991226 0.0 0.00889999978244 0.0162000004202 3.3327999115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-9577.12 1230.78 -1945.3100000000002 1230.78 -9380.55 -3550.1800000000003 -1945.3100000000002 -3550.1800000000003 -14308.38" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6604 1.6666 1.6664 0.0 0.0 0.0 +2 +Lattice = "3.31329989433 0.0 0.0 -0.000399999989895 3.31690001488 0.0 0.0135000003502 0.0 3.33590006828" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690603 stress="-7520.4800000000005 87.73 -2963.21 87.73 -8622.48 0.69 -2963.21 0.69 -14592.02" +Ta 0.0 0.0 0.0 -4e-06 -0.000427 0.000432 +Ta 1.6632 1.6584 1.668 4e-06 0.000427 -0.000432 +2 +Lattice = "3.31369996071 0.0 0.0 -0.00350000010803 3.30380010605 0.0 -0.00719999987632 -0.0097000002861 3.31170010567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687908 stress="10264.31 780.75 1638.34 780.75 13511.390000000001 2195.65 1638.34 2195.65 10923.89" +Ta 0.0 0.0 0.0 -3e-06 -0.00045 -0.000451 +Ta 1.6515 1.647 1.6558 3e-06 0.00045 0.000451 +2 +Lattice = "3.31100010872 0.0 0.0 0.00730000017211 3.32240009308 0.0 0.00260000000708 0.00310000008903 3.33559989929" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690688 stress="-8159.87 -1578.8500000000001 -569.48 -1578.8500000000001 -11732.89 -685.38 -569.48 -685.38 -15843.04" +Ta 0.0 0.0 0.0 -0.000422 -0.000425 1e-06 +Ta 1.6604 1.6627 1.6678 0.000422 0.000425 -1e-06 +2 +Lattice = "3.32010006905 0.0 0.0 0.0153999999166 3.31189990044 0.0 0.00710000004619 -0.0116999996826 3.3164999485" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689988 stress="-1287.79 -3409.17 -1564.98 -3409.17 1359.31 2585.44 -1564.98 2585.44 -98.57000000000001" +Ta 0.0 0.0 0.0 -2e-06 3e-06 0.000438 +Ta 1.6713 1.6501 1.6583 2e-06 -3e-06 -0.000438 +2 +Lattice = "3.31150007248 0.0 0.0 -0.0038999998942 3.30809998512 0.0 0.0154999997467 -0.0133999995887 3.32680010796" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="2542.36 898.2 -3478.91 898.2 3649.25 3002.21 -3478.91 3002.21 -2359.93" +Ta 0.0 0.0 0.0 0.000437 -0.000437 -8e-06 +Ta 1.6616 1.6473 1.6634 -0.000437 0.000437 8e-06 +2 +Lattice = "3.31990003586 0.0 0.0 0.0131000000983 3.32010006905 0.0 -0.00529999984428 0.00910000037402 3.31820011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690678 stress="-5888.5 -2879.58 1153.4 -2879.58 -5946.5 -1998.02 1153.4 -1998.02 -5325.56" +Ta 0.0 0.0 0.0 -0.000433 3e-06 -2e-06 +Ta 1.6638 1.6646 1.6591 0.000433 -3e-06 2e-06 +2 +Lattice = "3.3194000721 0.0 0.0 -0.00700000021607 3.3289000988 0.0 0.0137000000104 -0.0137999998406 3.3069999218" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69017 stress="-4282.71 1592.26 -3010.8799999999997 1592.26 -7298.28 3048.75 -3010.8799999999997 3048.75 -325.23" +Ta 0.0 0.0 0.0 0.000436 0.000439 0.0 +Ta 1.6631 1.6576 1.6535 -0.000436 -0.000439 0.0 +2 +Lattice = "3.30819988251 0.0 0.0 -0.0120000001043 3.30579996109 0.0 -0.00590000022203 -0.0113000003621 3.31590008736" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687892 stress="11705.5 2699.26 1327.81 2699.26 12498.38 2559.92 1327.81 2559.92 9195.539999999999" +Ta 0.0 0.0 0.0 -0.000453 -0.000454 -0.000455 +Ta 1.6451 1.6472 1.6579 0.000453 0.000454 0.000455 +2 +Lattice = "3.32249999046 0.0 0.0 -0.0121999997646 3.30819988251 0.0 0.0137999998406 -0.00240000011399 3.320499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690132 stress="-3343.01 2704.11 -3081.23 2704.11 1270.1899999999998 549.12 -3081.23 549.12 -2672.32" +Ta 0.0 0.0 0.0 -0.000434 -4e-06 -0.000434 +Ta 1.662 1.6529 1.6602 0.000434 4e-06 0.000434 +2 +Lattice = "3.31189990044 0.0 0.0 -0.00439999997616 3.32540011406 0.0 -0.0063000000082 0.00219999998808 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690843 stress="-7235.45 958.77 1373.71 958.77 -11469.4 -487.27 1373.71 -487.27 -12631.220000000001" +Ta 0.0 0.0 0.0 -1e-06 0.0 -0.00043 +Ta 1.6506 1.6638 1.6645 1e-06 0.0 0.00043 +2 +Lattice = "3.33640003204 0.0 0.0 0.0120000001043 3.31399989128 0.0 0.00639999983832 -0.00499999988824 3.31839990616" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690598 stress="-16030.460000000001 -2615.3 -1399.57 -2615.3 -9011.369999999999 1069.71 -1399.57 1069.71 -10383.800000000001" +Ta 0.0 0.0 0.0 -0.000861 6e-06 3e-06 +Ta 1.6773 1.6545 1.6592 0.000861 -6e-06 -3e-06 +2 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1552.73 -12332.94 2876.65 2911.96 2876.65 -14073.7" +Ta 0.0 0.0 0.0 0.000425 2e-06 4e-06 +Ta 1.6493 1.6547 1.6641 -0.000425 -2e-06 -4e-06 +2 +Lattice = "3.33060002327 0.0 0.0 0.00170000002254 3.30550003052 0.0 -0.0154999997467 -0.0108000002801 3.31830000877" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690097 stress="-7398.2 -404.2 3456.2400000000002 -404.2 607.84 2374.71 3456.2400000000002 2374.71 -3477.02" +Ta 0.0 0.0 0.0 4e-06 0.000435 0.000438 +Ta 1.6584 1.6474 1.6592 -4e-06 -0.000435 -0.000438 +2 +Lattice = "3.30870008469 0.0 0.0 0.00079999997979 3.3125 0.0 0.0129000004381 -0.0046999999322 3.3111000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688402 stress="10344.23 -170.68 -2918.0299999999997 -170.68 9114.35 1063.15 -2918.0299999999997 1063.15 9572.1" +Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000447 +Ta 1.6612 1.6539 1.6555 -4e-06 1e-06 0.000447 +2 +Lattice = "3.32299995422 0.0 0.0 -0.00439999997616 3.3085000515 0.0 0.00289999996312 0.0137999998406 3.304500103" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688669 stress="3910.4 988.25 -648.7 988.25 8614.3 -3085.0 -648.7 -3085.0 9933.490000000002" +Ta 0.0 0.0 0.0 0.000445 -0.000447 0.000446 +Ta 1.6608 1.6611 1.6523 -0.000445 0.000447 -0.000446 +2 +Lattice = "3.31419992447 0.0 0.0 -0.0108000002801 3.31520009041 0.0 0.0114000001922 -0.00249999994412 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690538 stress="-7515.75 2343.1000000000004 -2512.81 2343.1000000000004 -7800.79 565.26 -2512.81 565.26 -14362.84" +Ta 0.0 0.0 0.0 0.0 0.000428 0.000433 +Ta 1.6574 1.6564 1.6681 0.0 -0.000428 -0.000433 +2 +Lattice = "3.30870008469 0.0 0.0 -0.0105999996886 3.31060004234 0.0 0.00710000004619 -0.0164000000805 3.32909989357" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689722 stress="2494.02 2358.67 -1602.8700000000001 2358.67 1865.98 3675.35 -1602.8700000000001 3675.35 -4043.8799999999997" +Ta 0.0 0.0 0.0 -2e-06 5e-06 0.000442 +Ta 1.6526 1.6471 1.6646 2e-06 -5e-06 -0.000442 +2 +Lattice = "3.33130002022 0.0 0.0 0.0153999999166 3.3259999752 0.0 0.00669999979436 0.00999999977648 3.31539988518" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690581 stress="-16296.82 -3376.3999999999996 -1468.21 -3376.3999999999996 -14640.43 -2166.98 -1468.21 -2166.98 -11322.16" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6767 1.668 1.6577 0.0 0.0 0.0 +2 +Lattice = "3.30430006981 0.0 0.0 0.0136000001803 3.32470011711 0.0 0.00740000000224 0.00650000013411 3.3083999157" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.688755 stress="9299.8 -3078.46 -1660.51 -3078.46 2679.5 -1477.71 -1660.51 -1477.71 7991.16" +Ta 0.0 0.0 0.0 0.000442 -4e-06 -2e-06 +Ta 1.6627 1.6656 1.6542 -0.000442 4e-06 2e-06 +2 +Lattice = "3.3273999691 0.0 0.0 0.0126999998465 3.33459997177 0.0 -0.00460000010207 0.0146000003442 3.33229994774" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689312 stress="-25105.09 -2688.4 959.13 -2688.4 -27291.81 -3105.23 959.13 -3105.23 -26574.49" +Ta 0.0 0.0 0.0 0.000414 -7e-06 0.000415 +Ta 1.6678 1.6746 1.6662 -0.000414 7e-06 -0.000415 +2 +Lattice = "3.30520009995 0.0 0.0 -0.0137000000104 3.31570005417 0.0 -0.0162000004202 -0.0124000003561 3.30730009079" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687388 stress="13516.93 3087.18 3651.46 3087.18 10100.35 2802.34 3651.46 2802.34 12865.9" +Ta 0.0 0.0 0.0 -0.000456 -0.000459 -0.000457 +Ta 1.6376 1.6516 1.6536 0.000456 0.000459 0.000457 +2 +Lattice = "3.31599998474 0.0 0.0 0.000699999975041 3.31730008125 0.0 0.000600000028498 -0.0154999997467 3.32500004768" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690664 stress="-4661.23 -151.07000000000002 -130.38 -151.07000000000002 -5113.86 3419.6 -130.38 3419.6 -7531.63" +Ta 0.0 0.0 0.0 -0.000432 0.0 0.0 +Ta 1.6586 1.6509 1.6625 0.000432 0.0 0.0 +2 +Lattice = "3.3273999691 0.0 0.0 -0.0148999998346 3.32949995995 0.0 0.0137000000104 0.0154999997467 3.33450007439" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.68941 stress="-23795.190000000002 3133.63 -2900.7000000000003 3133.63 -24418.25 -3288.91 -2900.7000000000003 -3288.91 -25917.71" +Ta 0.0 0.0 0.0 3e-06 4e-06 -0.000416 +Ta 1.6631 1.6725 1.6672 -3e-06 -4e-06 0.000416 +2 +Lattice = "3.32439994812 0.0 0.0 0.00760000012815 3.31010007858 0.0 0.00590000022203 0.0038999998942 3.31290006638" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690035 stress="-2106.9399999999996 -1695.3400000000001 -1317.1299999999999 -1695.3400000000001 2496.5299999999997 -868.58 -1317.1299999999999 -868.58 1598.99" +Ta 0.0 0.0 0.0 -0.000442 1e-06 0.000439 +Ta 1.6689 1.657 1.6565 0.000442 -1e-06 -0.000439 +2 +Lattice = "3.32430005074 0.0 0.0 0.00910000037402 3.3289000988 0.0 -0.00740000000224 0.01600000076 3.33310008049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690015 stress="-20472.059999999998 -1926.96 1574.3700000000001 -1926.96 -21891.98 -3433.3999999999996 1574.3700000000001 -3433.3999999999996 -23153.19" +Ta 0.0 0.0 0.0 4e-06 -0.000422 0.000423 +Ta 1.663 1.6724 1.6666 -4e-06 0.000422 -0.000423 +2 +Lattice = "3.32279992104 0.0 0.0 0.0130000002682 3.32789993286 0.0 -0.00899999961257 -0.001200000057 3.32439994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690752 stress="-14810.21 -2823.7999999999997 1946.96 -2823.7999999999997 -16361.699999999999 271.0 1946.96 271.0 -15278.02" +Ta 0.0 0.0 0.0 -3e-06 0.000424 0.0 +Ta 1.6634 1.6634 1.6622 3e-06 -0.000424 0.0 +2 +Lattice = "3.30900001526 0.0 0.0 -0.0046999999322 3.33019995689 0.0 -0.00850000046194 0.00170000002254 3.30809998512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689825 stress="2936.71 1055.66 1878.49 1055.66 -3856.89 -383.2 1878.49 -383.2 3236.96" +Ta 0.0 0.0 0.0 -1e-06 0.000443 -0.000437 +Ta 1.6479 1.666 1.654 1e-06 -0.000443 0.000437 +2 +Lattice = "3.32730007172 0.0 0.0 -0.0148000000045 3.31719994545 0.0 0.00960000045598 -0.0111999996006 3.32929992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690562 stress="-15582.82 3214.2400000000002 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1.6627 -0.000426 0.000428 1e-06 +2 +Lattice = "3.31080007553 0.0 0.0 0.00350000010803 3.31130003929 0.0 -0.0135000003502 0.00310000008903 3.31500005722" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689025 stress="7287.55 -782.66 3041.1000000000004 -782.66 7135.919999999999 -692.63 3041.1000000000004 -692.63 5936.740000000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6504 1.6572 1.6575 0.0 0.0 0.0 +2 +Lattice = "3.30800008774 0.0 0.0 -0.00200000009499 3.33439993858 0.0 0.0111999996006 0.0130000002682 3.31060004234" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689952 stress="508.71 421.52 -2451.6800000000003 421.52 -7909.360000000001 -2885.62 -2451.6800000000003 -2885.62 -315.85999999999996" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6586 1.6737 1.6553 0.0 0.0 0.0 +2 +Lattice = "3.3289000988 0.0 0.0 0.00820000004023 3.32640004158 0.0 -0.0105999996886 -0.0156999994069 3.31559991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.69061 stress="-14693.78 -1821.97 2311.93 -1821.97 -13931.74 3407.2 2311.93 3407.2 -10544.75" +Ta 0.0 0.0 0.0 0.000429 -0.000429 -1e-06 +Ta 1.6633 1.6553 1.6578 -0.000429 0.000429 1e-06 +2 +Lattice = "3.32290005684 0.0 0.0 0.0154999997467 3.31669998169 0.0 0.00870000012219 0.0142000000924 3.32319998741" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690595 stress="-9023.58 -3411.2599999999998 -1934.4099999999999 -3411.2599999999998 -7071.44 -3121.81 -1934.4099999999999 -3121.81 -9087.630000000001" +Ta 0.0 0.0 0.0 0.000435 -0.000433 2e-06 +Ta 1.6736 1.6654 1.6616 -0.000435 0.000433 -2e-06 +2 +Lattice = "3.3303000927 0.0 0.0 0.0146000003442 3.31329989433 0.0 0.0110999997705 0.00760000012815 3.33520007133" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690231 stress="-18800.98 -3140.71 -2429.11 -3140.71 -13532.06 -1652.97 -2429.11 -1652.97 -20281.1" +Ta 0.0 0.0 0.0 4e-06 -0.000419 2e-06 +Ta 1.678 1.6604 1.6676 -4e-06 0.000419 -2e-06 +2 +Lattice = "3.33489990234 0.0 0.0 0.0162000004202 3.32060003281 0.0 -0.00230000005104 0.01070000045 3.32109999657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690469 stress="-19225.86 -3508.14 482.12 -3508.14 -14795.67 -2294.36 482.12 -2294.36 -14933.130000000001" +Ta 0.0 0.0 0.0 -5e-06 0.000425 -0.000425 +Ta 1.6744 1.6657 1.6605 5e-06 -0.000425 0.000425 +2 +Lattice = "3.31529998779 0.0 0.0 -0.00449999980628 3.31590008736 0.0 -0.00150000001304 -0.0077999997884 3.32039999962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-1223.53 989.7099999999999 330.42 989.7099999999999 -1425.84 1726.31 330.42 1726.31 -2854.88" +Ta 0.0 0.0 0.0 0.000437 0.000437 3e-06 +Ta 1.6547 1.6541 1.6602 -0.000437 -0.000437 -3e-06 +2 +Lattice = "3.33599996567 0.0 0.0 0.0127999996766 3.31879997253 0.0 0.0046999999322 0.00219999998808 3.33610010147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689613 stress="-26129.239999999998 -2719.4500000000003 -1009.22 -2719.4500000000003 -20885.58 -474.41 -1009.22 -474.41 -26139.41" +Ta 0.0 0.0 0.0 0.000416 -4e-06 0.000416 +Ta 1.6768 1.6605 1.6681 -0.000416 4e-06 -0.000416 +2 +Lattice = "3.30529999733 0.0 0.0 -0.0137000000104 3.31130003929 0.0 -0.0113000003621 -0.00879999995232 3.31049990654" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.687426 stress="14036.429999999998 3100.8300000000004 2557.21 3100.8300000000004 12085.73 1993.28 2557.21 1993.28 12358.140000000001" +Ta 0.0 0.0 0.0 0.000442 -0.00045 -0.00045 +Ta 1.6402 1.6512 1.6552 -0.000442 0.00045 0.00045 +2 +Lattice = "3.30550003052 0.0 0.0 -0.00620000017807 3.30990004539 0.0 0.0144999995828 -0.00209999992512 3.33089995384" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689562 stress="4550.63 1373.71 -3248.75 1373.71 3169.0 478.2 -3248.75 478.2 -3584.6" +Ta 0.0 0.0 0.0 4e-06 -1e-06 -0.000443 +Ta 1.6569 1.6539 1.6654 -4e-06 1e-06 0.000443 +2 +Lattice = "3.31920003891 0.0 0.0 0.0109999999404 3.31369996071 0.0 0.0155999995768 0.0151000004262 3.3273999691" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.6904 stress="-6656.91 -2444.4 -3459.77 -2444.4 -4902.92 -3339.7000000000003 -3459.77 -3339.7000000000003 -9220.65" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6729 1.6644 1.6637 0.0 0.0 0.0 +2 +Lattice = "3.32829999924 0.0 0.0 0.00159999995958 3.32319998741 0.0 0.0164999999106 -0.0138999996707 3.32419991493" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690561 stress="-16787.82 -307.25 -3575.27 -307.25 -15202.7 3000.58 -3575.27 3000.58 -15509.24" +Ta 0.0 0.0 0.0 0.0 0.000423 3e-06 +Ta 1.6732 1.6547 1.6621 0.0 -0.000423 -3e-06 +2 +Lattice = "3.33509993553 0.0 0.0 0.0 3.32529997826 0.0 0.00889999978244 0.0130000002682 3.33629989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689107 stress="-28509.83 -17.12 -1893.91 -17.12 -25562.52 -2751.32 -1893.91 -2751.32 -28867.920000000002" +Ta 0.0 0.0 0.0 -2e-06 0.000408 0.00041 +Ta 1.672 1.6692 1.6682 2e-06 -0.000408 -0.00041 +2 +Lattice = "3.33400011063 0.0 0.0 -0.0162000004202 3.30960011482 0.0 -0.0131000000983 -0.0115000000224 3.31579995155" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690145 stress="-10872.289999999999 3539.75 2881.95 3539.75 -3120.2999999999997 2484.82 2881.95 2484.82 -5070.15" +Ta 0.0 0.0 0.0 -0.00044 -0.000434 -7e-06 +Ta 1.6523 1.649 1.6579 0.00044 0.000434 7e-06 +2 +Lattice = "3.32870006561 0.0 0.0 0.00930000003427 3.33170008659 0.0 -0.00400000018999 -0.0147000001743 3.31769990921" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.690482 stress="-17992.4 -2032.8300000000002 873.85 -2032.8300000000002 -18940.809999999998 3171.19 873.85 3171.19 -14593.14" +Ta 0.0 0.0 0.0 1e-06 4e-06 0.00042 +Ta 1.667 1.6585 1.6589 -1e-06 -4e-06 -0.00042 +2 +Lattice = "3.32459998131 0.0 0.0 -0.00170000002254 3.30690002441 0.0 0.0126000000164 0.00930000003427 3.31570005417" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.689864 stress="-2068.5699999999997 357.16999999999996 -2815.44 357.16999999999996 3633.85 -2059.7599999999998 -2815.44 -2059.7599999999998 802.9" +Ta 0.0 0.0 0.0 0.000444 3e-06 -0.000442 +Ta 1.6678 1.6581 1.6578 -0.000444 -3e-06 0.000442 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz new file mode 100644 index 0000000000..b0f70e3e0c --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Elastic_FCC.xyz @@ -0,0 +1,600 @@ +4 +Lattice = "4.20979976654 0.0 0.0 0.00079999997979 4.19229984283 0.0 0.00139999995008 -0.00289999996312 4.20120000839" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437936 stress="32125.329999999998 -282.22 -267.48 -282.22 28704.550000000003 301.20000000000005 -267.48 301.20000000000005 19406.25" +Ta 2.1056 -0.0014 2.1006 -0.00024 -0.000831 -4.2e-05 +Ta 2.1053 2.0961 0.0 0.00024 0.000831 4.2e-05 +Ta 0.0011 2.0947 2.1006 0.000211 -2.8e-05 -7.8e-05 +Ta 0.0 0.0 0.0 -0.000211 2.8e-05 7.8e-05 +4 +Lattice = "4.21169996262 0.0 0.0 -0.0197000000626 4.18310022354 0.0 0.0122999995947 -0.0172000005841 4.21549987793" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438504 stress="28580.99 4661.44 -2537.73 4661.44 21736.13 3777.39 -2537.73 3777.39 15422.61" +Ta 2.112 -0.0086 2.1078 -8.5e-05 0.000609 -0.000432 +Ta 2.096 2.0916 0.0 8.5e-05 -0.000609 0.000432 +Ta -0.0037 2.083 2.1078 -7.9e-05 -0.000591 -0.00044 +Ta 0.0 0.0 0.0 7.9e-05 0.000591 0.00044 +4 +Lattice = "4.20760011673 0.0 0.0 0.00839999970049 4.19579982758 0.0 -0.0108000002801 0.00989999994636 4.19500017166" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436378 stress="32906.770000000004 -1998.4299999999998 2448.51 -1998.4299999999998 31390.95 -2209.73 2448.51 -2209.73 20534.55" +Ta 2.1068 4.2007 2.0975 4.9e-05 0.00037 -0.000158 +Ta 2.108 2.0979 0.0 -4.9e-05 -0.00037 0.000158 +Ta -0.0012 2.1028 2.0975 4.9e-05 0.00037 -0.000158 +Ta 0.0 0.0 0.0 -4.9e-05 -0.00037 0.000158 +4 +Lattice = "4.21610021591 0.0 0.0 -0.0186000000685 4.20079994202 0.0 -0.0110999997705 -0.0149999996647 4.195499897" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441551 stress="27882.2 4157.13 2708.72 4157.13 24066.9 3156.97 2708.72 3156.97 13737.52" +Ta 2.0839 4.1933 2.0977 6.8e-05 -4.7e-05 0.000367 +Ta 2.0987 2.1004 0.0 0.000703 0.000158 -0.000404 +Ta -0.0148 2.0929 2.0977 -0.000703 -0.000158 0.000404 +Ta 0.0 0.0 0.0 -6.8e-05 4.7e-05 -0.000367 +4 +Lattice = "4.18009996414 0.0 0.0 -0.00079999997979 4.19099998474 0.0 -0.00109999999404 -0.0186000000685 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416957 stress="47483.73 251.66 89.96 251.66 51115.740000000005 3817.67 89.96 3817.67 39271.009999999995" +Ta 2.0895 -0.0093 2.0952 -0.000287 7.5e-05 -0.000462 +Ta 2.0896 2.0955 0.0 0.000287 -7.5e-05 0.000462 +Ta 4.1791 2.0862 2.0952 0.00038 6.8e-05 -0.000503 +Ta 0.0 0.0 0.0 -0.00038 -6.8e-05 0.000503 +4 +Lattice = "4.21759986877 0.0 0.0 0.00989999994636 4.20160007477 0.0 -0.0164999999106 0.000600000028498 4.1861000061" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440495 stress="30412.84 -2230.41 3936.28 -2230.41 27956.19 -314.22 3936.28 -314.22 16511.39" +Ta 2.1006 0.0003 2.093 -0.000512 -1.6e-05 0.000315 +Ta 2.1138 2.1008 0.0 -0.000516 -1.4e-05 -0.000327 +Ta 4.2143 2.1011 2.093 0.000516 1.4e-05 0.000327 +Ta 0.0 0.0 0.0 0.000512 1.6e-05 -0.000315 +4 +Lattice = "4.20800018311 0.0 0.0 -0.00609999988228 4.19269990921 0.0 0.0185000002384 0.00510000018403 4.20429992676" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437972 stress="30692.39 1017.5300000000001 -3953.9 1017.5300000000001 27371.22 -937.5 -3953.9 -937.5 18526.5" +Ta 2.1071 4.1952 2.1022 0.000867 0.001178 -0.000599 +Ta 2.101 2.0964 0.0 -0.000867 -0.001178 0.000599 +Ta 4.2142 2.0989 2.1022 -3.6e-05 -0.000335 -0.000411 +Ta 0.0 0.0 0.0 3.6e-05 0.000335 0.000411 +4 +Lattice = "4.20389986038 0.0 0.0 0.0109999999404 4.21560001373 0.0 -0.0149999996647 -0.0195000004023 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44586 stress="13322.5 -1851.3999999999999 2698.2400000000002 -1851.3999999999999 15084.53 4168.71 2698.2400000000002 4168.71 3183.15" +Ta 2.0944 -0.0097 2.1085 0.000605 -0.001004 0.000354 +Ta 2.1075 2.1078 0.0 -0.000787 0.00036 -0.000493 +Ta 4.2019 2.098 2.1085 0.000145 0.000977 0.000593 +Ta 0.0 0.0 0.0 3.7e-05 -0.000333 -0.000454 +4 +Lattice = "4.20989990234 0.0 0.0 0.0194000005722 4.18979978561 0.0 0.0187999997288 -0.00710000004619 4.1998000145" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435744 stress="32866.979999999996 -4705.08 -4510.19 -4705.08 27538.81 1684.04 -4510.19 1684.04 19619.25" +Ta 2.1338 4.1862 2.0999 -0.000654 0.000551 -0.000151 +Ta 2.1146 2.0949 0.0 0.000654 -0.000551 0.000151 +Ta 0.0191 2.0913 2.0999 0.000168 0.00073 -0.000338 +Ta 0.0 0.0 0.0 -0.000168 -0.00073 0.000338 +4 +Lattice = "4.20370006561 0.0 0.0 -0.00999999977648 4.18909978867 0.0 0.0038999998942 0.0115999998525 4.21619987488" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438209 stress="27954.8 2323.13 -793.2399999999999 2323.13 23969.38 -2424.6400000000003 -793.2399999999999 -2424.6400000000003 15680.8" +Ta 2.1038 0.0058 2.1081 0.000328 -0.000478 -1.9e-05 +Ta 2.0969 2.0945 0.0 -0.000328 0.000478 1.9e-05 +Ta -0.003 2.1003 2.1081 -0.000328 0.000478 1.9e-05 +Ta 0.0 0.0 0.0 0.000328 -0.000478 -1.9e-05 +4 +Lattice = "4.19409990311 0.0 0.0 -0.00949999969453 4.18279981613 0.0 -0.00359999993816 0.0146000003442 4.20279979706" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42629 stress="40994.259999999995 1984.0500000000002 678.41 1984.0500000000002 38515.95 -2950.21 678.41 -2950.21 30369.28" +Ta 2.0953 0.0073 2.1014 -0.000264 2.1e-05 -3e-06 +Ta 2.0923 2.0914 0.0 0.000264 -2.1e-05 3e-06 +Ta -0.0065 2.0987 2.1014 -0.000264 2.1e-05 -3e-06 +Ta 0.0 0.0 0.0 0.000264 -2.1e-05 3e-06 +4 +Lattice = "4.21500015259 0.0 0.0 0.00240000011399 4.2077999115 0.0 0.00559999980032 -0.00430000014603 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443301 stress="25318.89 -582.25 -1370.1399999999999 -582.25 24260.940000000002 1009.18 -1370.1399999999999 1009.18 11853.45" +Ta 2.1103 -0.0021 2.0957 2.5e-05 -0.00092 0.000616 +Ta 2.1087 2.1039 0.0 -3.1e-05 0.000243 -0.000622 +Ta 0.004 2.1017 2.0957 4e-05 0.000897 0.000626 +Ta 0.0 0.0 0.0 -3.4e-05 -0.00022 -0.000621 +4 +Lattice = "4.21619987488 0.0 0.0 -0.0207000002265 4.1875 0.0 -0.00230000005104 0.00730000017211 4.20310020447" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439002 stress="30242.61 4765.59 418.83 4765.59 23708.24 -1576.43 418.83 -1576.43 16414.149999999998" +Ta 2.0863 4.1911 2.1015 -0.00067 0.000288 0.000472 +Ta 2.0977 2.0937 0.0 0.000637 0.000248 -0.000453 +Ta 4.2047 2.0974 2.1015 6.7e-05 -0.00028 0.000455 +Ta 0.0 0.0 0.0 -3.3e-05 -0.000255 -0.000474 +4 +Lattice = "4.21169996262 0.0 0.0 -0.0137999998406 4.18540000916 0.0 0.00350000010803 0.016799999401 4.19210004807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432438 stress="38865.54 2976.27 -1187.3700000000001 2976.27 32433.36 -3670.5899999999997 -1187.3700000000001 -3670.5899999999997 24012.71" +Ta 2.0938 4.1938 2.0961 0.000109 1.5e-05 -0.000266 +Ta 2.0989 2.0927 0.0 0.000626 -5.5e-05 0.000181 +Ta -0.0051 2.1011 2.0961 -0.000626 5.5e-05 -0.000181 +Ta 0.0 0.0 0.0 -0.000109 -1.5e-05 0.000266 +4 +Lattice = "4.18310022354 0.0 0.0 -0.00300000002608 4.18790006638 0.0 0.0161000005901 -0.0153999999166 4.18289995193" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.412654 stress="53423.5 705.21 -3760.97 705.21 56329.25 3452.61 -3760.97 3452.61 44823.36" +Ta 2.0996 -0.0077 2.0915 0.000209 0.000715 -0.000359 +Ta 2.09 2.094 0.0 0.000554 -0.000722 0.000333 +Ta 0.0066 2.0863 2.0915 -0.000628 -0.000725 -0.000262 +Ta 0.0 0.0 0.0 -0.000135 0.000731 0.000288 +4 +Lattice = "4.19859981537 0.0 0.0 -0.00520000001416 4.21680021286 0.0 -0.000199999994948 0.00190000003204 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443231 stress="21408.78 997.66 2.63 997.66 23951.809999999998 -420.08 2.63 -420.08 10910.34" +Ta 2.094 4.2177 2.1012 -4.8e-05 0.000221 -0.000815 +Ta 2.0967 2.1084 0.0 4.8e-05 -0.000221 0.000815 +Ta 4.1959 2.1093 2.1012 -4.8e-05 0.000221 -0.000815 +Ta 0.0 0.0 0.0 4.8e-05 -0.000221 0.000815 +4 +Lattice = "4.21309995651 0.0 0.0 0.00989999994636 4.17939996719 0.0 -0.0111999996006 -0.0109000001103 4.19469976425" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.431513 stress="38571.840000000004 -2057.94 2001.0400000000002 -2057.94 31128.620000000003 2212.8199999999997 2001.0400000000002 2212.8199999999997 25395.620000000003" +Ta 2.101 -0.0054 2.0973 -0.000812 -0.000699 0.000382 +Ta 2.1115 2.0897 0.0 -5.2e-05 0.000172 -0.000317 +Ta 4.2124 2.0842 2.0973 0.000823 0.000706 0.000273 +Ta 0.0 0.0 0.0 4.1e-05 -0.000179 -0.000337 +4 +Lattice = "4.21220016479 0.0 0.0 0.00730000017211 4.19630002975 0.0 0.00209999992512 -0.0115000000224 4.18480014801" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435608 stress="35907.1 -1805.28 -643.2900000000001 -1805.28 32898.1 2687.74 -643.2900000000001 2687.74 21620.26" +Ta 2.1144 4.1905 2.0924 0.000371 0.000304 -3e-06 +Ta 2.1097 2.0981 0.0 0.000371 0.000304 -3e-06 +Ta 0.0047 2.0924 2.0924 -0.000371 -0.000304 3e-06 +Ta 0.0 0.0 0.0 -0.000371 -0.000304 3e-06 +4 +Lattice = "4.18069982529 0.0 0.0 -0.0109000001103 4.21169996262 0.0 -0.00529999984428 0.00520000001416 4.21330022812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437689 stress="23769.33 2509.14 1235.52 2509.14 31281.32 -1087.23 1235.52 -1087.23 17393.4" +Ta 2.0768 4.2143 2.1067 -0.000106 -0.000368 -0.000493 +Ta 2.0849 2.1058 0.0 0.000106 0.000368 0.000493 +Ta 4.1726 2.1084 2.1067 0.000104 0.000319 -0.000489 +Ta 0.0 0.0 0.0 -0.000104 -0.000319 0.000489 +4 +Lattice = "4.18959999084 0.0 0.0 0.0164999999106 4.20200014114 0.0 0.00899999961257 -0.0188999995589 4.19029998779" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428447 stress="39131.659999999996 -3973.89 -2296.86 -3973.89 42258.21 4597.84 -2296.86 4597.84 29361.260000000002" +Ta 2.0993 -0.0094 2.0951 0.000613 -0.000529 0.000975 +Ta 2.1031 2.101 0.0 -0.000613 0.000529 -0.000975 +Ta 0.0128 2.0916 2.0951 -0.000208 -0.000185 0.000662 +Ta 0.0 0.0 0.0 0.000208 0.000185 -0.000662 +4 +Lattice = "4.18120002747 0.0 0.0 -0.000399999989895 4.21000003815 0.0 0.00460000010207 0.0187999997288 4.19910001755" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432255 stress="29757.62 -182.62 -536.07 -182.62 36285.020000000004 -3344.74 -536.07 -3344.74 22592.0" +Ta 2.0929 0.0094 2.0995 -0.00013 1.7e-05 0.000285 +Ta 2.0904 2.105 0.0 0.00013 -1.7e-05 -0.000285 +Ta 0.0021 2.1144 2.0995 -0.00013 1.7e-05 0.000285 +Ta 0.0 0.0 0.0 0.00013 -1.7e-05 -0.000285 +4 +Lattice = "4.21250009537 0.0 0.0 -0.0190999992192 4.2062997818 0.0 0.0172000005841 0.0121999997646 4.1968998909" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442315 stress="24536.86 4406.19 -4080.28 4406.19 23952.329999999998 -2854.26 -4080.28 -2854.26 11636.13" +Ta 2.1149 0.0061 2.0984 -0.00079 -0.000901 0.000821 +Ta 2.0967 2.1031 0.0 0.00079 0.000901 -0.000821 +Ta -0.0009 2.1092 2.0984 -0.00026 0.000434 0.000757 +Ta 0.0 0.0 0.0 0.00026 -0.000434 -0.000757 +4 +Lattice = "4.18179988861 0.0 0.0 0.0136000001803 4.21280002594 0.0 0.00310000008903 -0.0118000004441 4.20720005035" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436613 stress="25874.06 -3205.31 -821.0 -3205.31 32985.54 2726.66 -821.0 2726.66 19695.18" +Ta 2.0925 -0.0059 2.1036 -0.000254 -3.3e-05 -7.2e-05 +Ta 2.0977 2.1064 0.0 0.000254 3.3e-05 7.2e-05 +Ta 0.0084 2.1005 2.1036 -0.000254 -3.3e-05 -7.2e-05 +Ta 0.0 0.0 0.0 0.000254 3.3e-05 7.2e-05 +4 +Lattice = "4.20440006256 0.0 0.0 -0.00430000014603 4.18720006943 0.0 0.0116999996826 0.0206000003964 4.19589996338" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430825 stress="38754.51 1016.0100000000001 -2801.6 1016.0100000000001 34556.35 -4530.67 -2801.6 -4530.67 26227.129999999997" +Ta 2.108 0.0103 2.0979 0.000384 -3.4e-05 0.000554 +Ta 2.1 2.0936 0.0 0.000373 -0.000115 -0.00061 +Ta 0.0037 2.1039 2.0979 -0.000373 0.000115 0.00061 +Ta 0.0 0.0 0.0 -0.000384 3.4e-05 -0.000554 +4 +Lattice = "4.1888999939 0.0 0.0 0.0038999998942 4.20720005035 0.0 -0.0144999995828 0.0156999994069 4.19560003281" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43312 stress="29781.53 -523.96 3434.8399999999997 -523.96 33821.21 -3382.98 3434.8399999999997 -3382.98 20448.34" +Ta 2.0911 4.215 2.0978 2.8e-05 0.00036 4.3e-05 +Ta 2.0964 2.1036 0.0 -2.8e-05 -0.00036 -4.3e-05 +Ta -0.0053 2.1114 2.0978 2.8e-05 0.00036 4.3e-05 +Ta 0.0 0.0 0.0 -2.8e-05 -0.00036 -4.3e-05 +4 +Lattice = "4.21330022812 0.0 0.0 0.000699999975041 4.1810002327 0.0 0.0054999999702 -0.00949999969453 4.19969987869" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434347 stress="37957.909999999996 -320.79 -1076.83 -320.79 30562.539999999997 2073.23 -1076.83 2073.23 23518.02" +Ta 2.1094 -0.0047 2.0998 -8.7e-05 -0.000391 0.000502 +Ta 2.107 2.0905 0.0 8.7e-05 0.000391 -0.000502 +Ta 0.0031 2.0858 2.0998 -8.7e-05 -0.000391 0.000502 +Ta 0.0 0.0 0.0 8.7e-05 0.000391 -0.000502 +4 +Lattice = "4.20370006561 0.0 0.0 0.00340000004508 4.18830013275 0.0 -0.00089999998454 0.00980000011623 4.19320011139" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.430573 stress="38159.329999999994 -261.17 350.0 -261.17 35372.36 -2364.75 350.0 -2364.75 25174.510000000002" +Ta 2.1014 0.0049 2.0966 0.000389 -0.00053 2.4e-05 +Ta 2.1036 2.0941 0.0 -0.000389 0.00053 -2.4e-05 +Ta 0.0013 2.099 2.0966 -0.000389 0.00053 -2.4e-05 +Ta 0.0 0.0 0.0 0.000389 -0.00053 2.4e-05 +4 +Lattice = "4.20860004425 0.0 0.0 -0.00989999994636 4.20669984818 0.0 -0.0154999997467 0.00520000001416 4.21969985962" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445665 stress="14174.23 2425.32 3028.21 2425.32 15030.34 -809.6999999999999 3028.21 -809.6999999999999 2911.0299999999997" +Ta 2.0966 0.0026 2.1098 -0.000412 -0.000614 0.000581 +Ta 2.0994 2.1033 0.0 -0.00059 0.000627 -0.000659 +Ta 4.1959 2.1059 2.1098 0.000541 0.000424 0.000445 +Ta 0.0 0.0 0.0 0.000461 -0.000437 -0.000367 +4 +Lattice = "4.19920015335 0.0 0.0 0.0185000002384 4.19920015335 0.0 -0.0126000000164 0.00540000014007 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435898 stress="32203.23 -4272.68 2945.41 -4272.68 31706.99 -1474.9 2945.41 -1474.9 21250.72" +Ta 2.0933 0.0027 2.1007 0.00043 -1.3e-05 0.000192 +Ta 2.1088 2.0996 0.0 0.00122 -8.7e-05 -0.000171 +Ta 0.003 2.1023 2.1007 -0.00122 8.7e-05 0.000171 +Ta 0.0 0.0 0.0 -0.00043 1.3e-05 -0.000192 +4 +Lattice = "4.2108001709 0.0 0.0 0.0163000002503 4.21479988098 0.0 0.01070000045 0.00499999988824 4.18380022049" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442107 stress="28916.579999999998 -3579.5699999999997 -2277.82 -3579.5699999999997 29458.98 -1392.66 -2277.82 -1392.66 14592.84" +Ta 2.1108 0.0025 2.0919 -0.000298 4e-05 1.5e-05 +Ta 2.1136 2.1074 0.0 -0.000298 4e-05 1.5e-05 +Ta 0.0135 2.1099 2.0919 0.000298 -4e-05 -1.5e-05 +Ta 0.0 0.0 0.0 0.000298 -4e-05 -1.5e-05 +4 +Lattice = "4.19960021973 0.0 0.0 0.00079999997979 4.18790006638 0.0 -0.0054999999702 0.00499999988824 4.21040010452" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434432 stress="33222.78 -147.47 1254.14 -147.47 29633.84 -1145.8 1254.14 -1145.8 20687.69" +Ta 2.097 0.0025 2.1052 0.00033 -1.2e-05 0.000134 +Ta 2.1002 2.094 0.0 -0.000357 -0.00057 -0.000134 +Ta 4.1972 2.0964 2.1052 0.000357 0.00057 0.000134 +Ta 0.0 0.0 0.0 -0.00033 1.2e-05 -0.000134 +4 +Lattice = "4.18860006332 0.0 0.0 0.00829999987036 4.19880008698 0.0 0.00680000009015 -0.0104999998584 4.21710014343" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436308 stress="26865.34 -1570.0700000000002 -1633.81 -1570.0700000000002 30088.280000000002 2199.78 -1633.81 2199.78 18762.14" +Ta 2.0977 -0.0052 2.1086 0.000219 -0.000492 -0.000515 +Ta 2.0984 2.0994 0.0 0.000816 0.000404 0.000554 +Ta 0.0076 2.0942 2.1086 -0.000816 -0.000404 -0.000554 +Ta 0.0 0.0 0.0 -0.000219 0.000492 0.000515 +4 +Lattice = "4.1999001503 0.0 0.0 0.01600000076 4.18179988861 0.0 0.0184000004083 0.00219999998808 4.19189977646" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.423938 stress="45156.3 -3736.32 -4044.29 -3736.32 42163.939999999995 -272.71000000000004 -4044.29 -272.71000000000004 33401.829999999994" +Ta 2.1091 0.0011 2.0959 0.00063 0.000124 0.000424 +Ta 2.1079 2.0909 0.0 0.000645 0.000127 -0.000216 +Ta 0.0172 2.092 2.0959 -0.000645 -0.000127 0.000216 +Ta 0.0 0.0 0.0 -0.00063 -0.000124 -0.000424 +4 +Lattice = "4.18540000916 0.0 0.0 0.00910000037402 4.20340013504 0.0 -0.00449999980628 0.0206000003964 4.19199991226" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428115 stress="33159.950000000004 -2037.96 1037.3300000000002 -2037.96 36902.979999999996 -4264.8 1037.3300000000002 -4264.8 24342.199999999997" +Ta 2.0905 0.0103 2.096 -0.000408 0.000133 9e-06 +Ta 2.0973 2.1017 0.0 -0.000408 0.000133 9e-06 +Ta 0.0023 2.112 2.096 0.000408 -0.000133 -9e-06 +Ta 0.0 0.0 0.0 0.000408 -0.000133 -9e-06 +4 +Lattice = "4.20219993591 0.0 0.0 -0.0137000000104 4.18510007858 0.0 0.0170000009239 0.000399999989895 4.19110012054" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4269 stress="42344.0 2996.3700000000003 -4106.58 2996.3700000000003 39499.920000000006 161.89000000000001 -4106.58 161.89000000000001 29485.66" +Ta 2.1096 0.0002 2.0955 3.6e-05 -2.9e-05 0.000575 +Ta 2.0943 2.0925 0.0 -0.000498 0.000956 -0.000492 +Ta 0.0017 2.0928 2.0955 5e-06 -0.000949 0.000486 +Ta 0.0 0.0 0.0 0.000457 2.2e-05 -0.000569 +4 +Lattice = "4.18289995193 0.0 0.0 0.00159999995958 4.179500103 0.0 -0.00310000008903 0.0133999995887 4.209400177" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.421142 stress="44099.57 -461.53 789.15 -461.53 41820.810000000005 -2469.31 789.15 -2469.31 34193.81" +Ta 2.0899 0.0067 2.1047 0.000191 0.000394 1e-06 +Ta 2.0922 2.0898 0.0 0.000613 -0.00044 1.7e-05 +Ta -0.0007 2.0965 2.1047 -0.000794 -0.000378 -7e-06 +Ta 0.0 0.0 0.0 -1e-05 0.000423 -1e-05 +4 +Lattice = "4.21260023117 0.0 0.0 0.0207000002265 4.19000005722 0.0 0.00159999995958 -0.00769999995828 4.18440008163" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.432233 stress="39750.03 -4610.75 -478.2 -4610.75 34854.11 1877.37 -478.2 1877.37 25710.550000000003" +Ta 2.1071 -0.0038 2.0922 0.000289 -0.000207 -3e-06 +Ta 2.1167 2.095 0.0 -0.000289 0.000207 3e-06 +Ta 0.0112 2.0912 2.0922 -0.000287 -0.000233 1e-06 +Ta 0.0 0.0 0.0 0.000287 0.000233 -1e-06 +4 +Lattice = "4.19710016251 0.0 0.0 0.017899999395 4.18270015717 0.0 -0.00960000045598 -0.01600000076 4.20739984512" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.429408 stress="37387.92 -3190.48 1878.9499999999998 -3190.48 32357.480000000003 3103.4700000000003 1878.9499999999998 3103.4700000000003 25220.76" +Ta 2.0938 -0.008 2.1037 -0.000335 0.000327 5.2e-05 +Ta 2.1075 2.0914 0.0 0.000335 -0.000327 -5.2e-05 +Ta 0.0042 2.0834 2.1037 -0.000324 -0.000492 4.2e-05 +Ta 0.0 0.0 0.0 0.000324 0.000492 -4.2e-05 +4 +Lattice = "4.21169996262 0.0 0.0 -0.00689999992028 4.20370006561 0.0 0.00150000001304 -0.00920000020415 4.21269989014" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445145 stress="18335.4 1673.0 -228.65 1673.0 16239.820000000002 2082.03 -228.65 2082.03 6136.77" +Ta 2.0997 4.1991 2.1063 6.7e-05 -0.000114 0.000643 +Ta 2.1024 2.1018 0.0 -9e-05 0.000831 -0.000669 +Ta -0.0027 2.0973 2.1063 9e-05 -0.000831 0.000669 +Ta 0.0 0.0 0.0 -6.7e-05 0.000114 -0.000643 +4 +Lattice = "4.19729995728 0.0 0.0 0.00370000000112 4.20749998093 0.0 0.0143999997526 -0.00310000008903 4.19150018692" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435868 stress="32126.109999999997 -1008.08 -3338.91 -1008.08 34042.35 685.31 -3338.91 685.31 21906.06" +Ta 2.1095 4.2059 2.0958 0.000735 0.000174 -0.00065 +Ta 2.1005 2.1037 0.0 0.000783 0.000746 0.000651 +Ta 0.0091 2.1022 2.0958 -0.00125 -0.00074 -0.00065 +Ta 0.0 0.0 0.0 -0.000268 -0.00018 0.00065 +4 +Lattice = "4.18669986725 0.0 0.0 0.018200000748 4.22060012817 0.0 0.00449999980628 -0.00139999995008 4.19939994812" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439663 stress="24909.960000000003 -4206.58 -1004.1899999999999 -4206.58 31036.64 543.86 -1004.1899999999999 543.86 16832.42" +Ta 2.0956 -0.0007 2.0997 0.000559 -2.8e-05 1e-06 +Ta 2.1025 2.1103 0.0 -0.000559 2.8e-05 -1e-06 +Ta 0.0114 2.1096 2.0997 -0.000559 2.8e-05 -1e-06 +Ta 0.0 0.0 0.0 0.000559 -2.8e-05 1e-06 +4 +Lattice = "4.1998000145 0.0 0.0 -0.0163000002503 4.19570016861 0.0 0.01070000045 -0.0124000003561 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428287 stress="41731.25 3757.21 -2445.36 3757.21 41051.920000000006 2856.2799999999997 -2445.36 2856.2799999999997 30297.370000000003" +Ta 2.1053 -0.0062 2.092 -0.00054 -0.000412 -0.000306 +Ta 2.0917 2.0978 0.0 0.00054 0.000412 0.000306 +Ta 4.197 2.0916 2.092 2.3e-05 0.0004 -0.000316 +Ta 0.0 0.0 0.0 -2.3e-05 -0.0004 0.000316 +4 +Lattice = "4.1970000267 0.0 0.0 0.0194000005722 4.1888999939 0.0 -0.00179999996908 -0.0136000001803 4.18779993057" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.424584 stress="44875.270000000004 -4458.47 289.83 -4458.47 43234.76 3197.07 289.83 3197.07 33469.479999999996" +Ta 2.0976 -0.0068 2.0939 5.4e-05 -0.000398 -1e-06 +Ta 2.1082 2.0944 0.0 -5.4e-05 0.000398 1e-06 +Ta 0.0088 2.0876 2.0939 -5.4e-05 0.000398 1e-06 +Ta 0.0 0.0 0.0 5.4e-05 -0.000398 -1e-06 +4 +Lattice = "4.18450021744 0.0 0.0 0.0130000002682 4.18849992752 0.0 -0.0195000004023 -0.00370000000112 4.18139982224" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.413045 stress="50367.32 -3261.88 3822.1099999999997 -3261.88 50402.17 705.52 3822.1099999999997 705.52 39882.66" +Ta 2.0825 -0.0018 2.0907 -5.1e-05 -0.000344 -1e-06 +Ta 2.0988 2.0943 0.0 -0.000738 -0.000336 2.6e-05 +Ta 4.1812 2.0924 2.0907 0.000738 0.000336 -2.6e-05 +Ta 0.0 0.0 0.0 5.1e-05 0.000344 1e-06 +4 +Lattice = "4.20609998703 0.0 0.0 0.0121999997646 4.20860004425 0.0 0.0104000000283 0.00490000005811 4.1810002327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436994 stress="32291.899999999998 -2490.73 -2201.86 -2490.73 33006.25 -463.13 -2201.86 -463.13 19860.08" +Ta 2.1204 4.211 2.0905 0.000646 0.000444 0.000147 +Ta 2.1092 2.1043 0.0 -0.000646 -0.000444 -0.000147 +Ta 0.0113 2.1067 2.0905 0.000171 0.000448 0.000145 +Ta 0.0 0.0 0.0 -0.000171 -0.000448 -0.000145 +4 +Lattice = "4.1939997673 0.0 0.0 -0.0175999999046 4.21909999847 0.0 -0.00359999993816 0.00300000002608 4.2079000473" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443604 stress="18084.66 3671.56 781.26 3671.56 24730.91 -432.39 781.26 -432.39 9828.4" +Ta 2.0776 4.2206 2.104 0.000117 0.000438 -0.0005 +Ta 2.0882 2.1096 0.0 -0.000117 -0.000438 0.0005 +Ta -0.0106 2.1111 2.104 -1.1e-05 -0.000248 -0.000419 +Ta 0.0 0.0 0.0 1.1e-05 0.000248 0.000419 +4 +Lattice = "4.19670009613 0.0 0.0 0.0144999995828 4.20499992371 0.0 -0.0154999997467 -0.00319999991916 4.21000003815" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439718 stress="23536.32 -3142.14 3304.68 -3142.14 26048.2 678.5 3304.68 678.5 13870.050000000001" +Ta 2.0906 -0.0016 2.105 0.0 0.0 0.0 +Ta 2.1056 2.1025 0.0 0.0 0.0 0.0 +Ta -0.0005 2.1009 2.105 0.0 0.0 0.0 +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +4 +Lattice = "4.18400001526 0.0 0.0 -0.00139999995008 4.20389986038 0.0 -0.0186000000685 -0.0144999995828 4.21430015564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.435527 stress="26601.199999999997 224.89999999999998 3984.39 224.89999999999998 32506.140000000003 3199.5499999999997 3984.39 3199.5499999999997 20323.48" +Ta 2.0813 4.1966 2.1072 -5.7e-05 0.000574 -0.000235 +Ta 2.0913 2.102 0.0 5.7e-05 -0.000574 0.000235 +Ta -0.01 2.0947 2.1072 7.8e-05 -6.3e-05 -0.000195 +Ta 0.0 0.0 0.0 -7.8e-05 6.3e-05 0.000195 +4 +Lattice = "4.1810002327 0.0 0.0 0.00600000005215 4.22009992599 0.0 -0.00669999979436 -0.0204000007361 4.19239997864" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434787 stress="30521.97 -1467.91 1403.6 -1467.91 38595.36 4398.91 1403.6 4398.91 23894.760000000002" +Ta 2.0872 -0.0102 2.0962 -0.000704 0.000292 6e-05 +Ta 2.0935 2.1101 0.0 -0.000115 -0.000301 -1e-06 +Ta 4.1806 2.0999 2.0962 0.000704 -0.000292 -6e-05 +Ta 0.0 0.0 0.0 0.000115 0.000301 1e-06 +4 +Lattice = "4.2076997757 0.0 0.0 -0.00329999998212 4.18240022659 0.0 0.0197999998927 -0.0142999999225 4.20949983597" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434929 stress="33106.05 400.43 -4376.98 400.43 26345.52 2747.71 -4376.98 2747.71 20304.05" +Ta 2.1104 4.1752 2.1048 0.000619 0.000224 -0.00034 +Ta 2.1022 2.0912 0.0 0.000185 -0.00027 0.000324 +Ta 0.0083 2.084 2.1048 -0.000828 0.000293 -0.000329 +Ta 0.0 0.0 0.0 2.4e-05 -0.000248 0.000344 +4 +Lattice = "4.18709993362 0.0 0.0 -0.0137000000104 4.19210004807 0.0 -0.0206000003964 -0.00300000002608 4.2013001442" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426499 stress="39883.59 3131.64 4730.58 3131.64 40703.380000000005 736.94 4730.58 736.94 30183.84" +Ta 2.0695 4.1906 2.1006 0.000281 -0.00046 0.000374 +Ta 2.0867 2.096 0.0 -0.000281 0.00046 -0.000374 +Ta 4.1699 2.0945 2.1006 0.000239 0.000426 0.000333 +Ta 0.0 0.0 0.0 -0.000239 -0.000426 -0.000333 +4 +Lattice = "4.19180011749 0.0 0.0 0.00350000010803 4.20699977875 0.0 0.0201999992132 -0.0141000002623 4.20459985733" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437025 stress="28895.21 -1353.89 -4533.7300000000005 -1353.89 33286.0 2779.0699999999997 -4533.7300000000005 2779.0699999999997 20380.649999999998" +Ta 2.1095 4.1999 2.1023 0.000444 0.000256 2.5e-05 +Ta 2.0977 2.1035 0.0 -0.000444 -0.000256 -2.5e-05 +Ta 0.0119 2.0964 2.1023 -0.000371 0.000196 3.1e-05 +Ta 0.0 0.0 0.0 0.000371 -0.000196 -3.1e-05 +4 +Lattice = "4.19680023193 0.0 0.0 -0.019999999553 4.19010019302 0.0 0.0148000000045 0.00449999980628 4.19729995728" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428937 stress="38946.02 4281.84 -3402.34 4281.84 36868.95 -1152.93 -3402.34 -1152.93 27927.85" +Ta 2.0858 4.1923 2.0986 -3.4e-05 0.000667 0.000439 +Ta 2.0884 2.0951 0.0 3.4e-05 -0.000667 -0.000439 +Ta -0.0026 2.0973 2.0986 -7.3e-05 -0.000101 0.000416 +Ta 0.0 0.0 0.0 7.3e-05 0.000101 -0.000416 +4 +Lattice = "4.21390008926 0.0 0.0 -0.0159000009298 4.2077999115 0.0 -0.0115000000224 0.00680000009015 4.19169998169" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.442516 stress="26548.37 3415.7000000000003 2464.46 3415.7000000000003 25895.34 -1426.55 2464.46 -1426.55 12731.93" +Ta 2.1012 0.0034 2.0958 -0.000117 -0.000115 0.000445 +Ta 2.099 2.1039 0.0 0.000117 0.000115 -0.000445 +Ta 4.2002 2.1073 2.0958 -0.000117 -0.000115 0.000445 +Ta 0.0 0.0 0.0 0.000117 0.000115 -0.000445 +4 +Lattice = "4.18620014191 0.0 0.0 0.00319999991916 4.18989992142 0.0 0.00359999993816 0.0201999992132 4.21029996872" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.428736 stress="36533.26 -472.27000000000004 -599.63 -472.27000000000004 38503.49 -4878.59 -599.63 -4878.59 28242.54" +Ta 2.0949 0.0101 2.1051 7.8e-05 0.000472 0.000488 +Ta 2.0947 2.095 0.0 -7.8e-05 -0.000472 -0.000488 +Ta 0.0034 2.1051 2.1051 3e-06 -0.000581 0.000458 +Ta 0.0 0.0 0.0 -3e-06 0.000581 -0.000458 +4 +Lattice = "4.18650007248 0.0 0.0 -0.020300000906 4.20889997482 0.0 0.0177999995649 -0.0108000002801 4.19799995422" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.433359 stress="31456.3 4402.04 -3820.04 4402.04 36583.71000000001 2243.03 -3820.04 2243.03 23228.44" +Ta 2.1021 -0.0054 2.099 0.000683 0.000409 2.2e-05 +Ta 2.0831 2.1045 0.0 0.000136 -0.000401 -3.2e-05 +Ta -0.0012 2.0991 2.099 -0.000683 -0.000409 -2.2e-05 +Ta 0.0 0.0 0.0 -0.000136 0.000401 3.2e-05 +4 +Lattice = "4.18569993973 0.0 0.0 -0.0201999992132 4.21250009537 0.0 0.0132999997586 -0.0038999998942 4.21120023727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438799 stress="22841.29 4506.599999999999 -2944.67 4506.599999999999 28994.420000000002 787.89 -2944.67 787.89 15742.92" +Ta 2.0793 4.2105 2.1056 0.00025 0.000338 -9e-06 +Ta 2.0828 2.1062 0.0 -0.000222 0.00033 -1.1e-05 +Ta -0.0034 2.1043 2.1056 -0.00025 -0.000338 9e-06 +Ta 0.0 0.0 0.0 0.000222 -0.00033 1.1e-05 +4 +Lattice = "4.20319986343 0.0 0.0 0.0133999995887 4.21220016479 0.0 0.0153000000864 0.016799999401 4.20030021667" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441993 stress="22767.3 -2987.04 -3341.07 -2987.04 24394.9 -3697.02 -3341.07 -3697.02 11782.27" +Ta 2.1226 4.2206 2.1002 0.000406 4.3e-05 -0.000851 +Ta 2.1083 2.1061 0.0 -0.000406 -4.3e-05 0.000851 +Ta 4.2175 2.1145 2.1002 0.000406 4.3e-05 -0.000851 +Ta 0.0 0.0 0.0 -0.000406 -4.3e-05 0.000851 +4 +Lattice = "4.20020008087 0.0 0.0 0.0159000009298 4.21250009537 0.0 0.00839999970049 0.00270000007004 4.19059991837" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439033 stress="31311.34 -2962.04 -2118.77 -2962.04 33332.84 -497.0 -2118.77 -497.0 19397.95" +Ta 2.1043 0.0014 2.0953 -0.000169 -0.000336 2e-06 +Ta 2.108 2.1063 0.0 0.000307 -0.000319 4e-06 +Ta 4.2123 2.1076 2.0953 0.000169 0.000336 -2e-06 +Ta 0.0 0.0 0.0 -0.000307 0.000319 -4e-06 +4 +Lattice = "4.19460010529 0.0 0.0 -0.00380000006407 4.20300006866 0.0 0.00710000004619 0.00289999996312 4.20419979095" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436967 stress="28199.07 1077.27 -1364.09 1077.27 30335.760000000002 -742.39 -1364.09 -742.39 18938.510000000002" +Ta 2.1009 0.0015 2.1021 -0.000397 -0.000899 -0.000183 +Ta 2.0954 2.1015 0.0 0.000341 0.000174 0.00019 +Ta 0.0017 2.1029 2.1021 -0.000267 0.000862 -0.0002 +Ta 0.0 0.0 0.0 0.000324 -0.000137 0.000193 +4 +Lattice = "4.19649982452 0.0 0.0 0.0170000009239 4.18389987946 0.0 0.000500000023749 0.0197000000626 4.20139980316" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427245 stress="39200.850000000006 -3187.19 -498.29 -3187.19 36589.530000000006 -4530.76 -498.29 -4530.76 27001.34" +Ta 2.0985 0.0099 2.1007 1e-05 -0.00045 2.8e-05 +Ta 2.1067 2.092 0.0 0.000706 -0.000365 -4.5e-05 +Ta 0.0088 2.1018 2.1007 -0.000706 0.000365 4.5e-05 +Ta 0.0 0.0 0.0 -1e-05 0.00045 -2.8e-05 +4 +Lattice = "4.19409990311 0.0 0.0 -0.0157999992371 4.20200014114 0.0 -0.00249999994412 -0.00449999980628 4.21129989624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438046 stress="26136.06 3578.57 621.48 3578.57 27841.36 1030.6 621.48 1030.6 16177.720000000001" +Ta 2.08 4.1997 2.1057 0.000264 0.000278 -0.000459 +Ta 2.0891 2.101 0.0 0.000831 -0.000264 0.000454 +Ta -0.0091 2.0987 2.1057 -0.000831 0.000264 -0.000454 +Ta 0.0 0.0 0.0 -0.000264 -0.000278 0.000459 +4 +Lattice = "4.18219995499 0.0 0.0 -0.0186999998987 4.19169998169 0.0 0.00850000046194 -0.00270000007004 4.19329977036" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.420083 stress="45896.659999999996 4350.44 -1715.56 4350.44 48179.94 571.0699999999999 -1715.56 571.0699999999999 36393.41" +Ta 2.0766 4.1903 2.0967 0.00046 0.001197 -0.000615 +Ta 2.0818 2.0959 0.0 -0.00046 -0.001197 0.000615 +Ta 4.1771 2.0945 2.0967 -0.000243 -0.00048 -0.000746 +Ta 0.0 0.0 0.0 0.000243 0.00048 0.000746 +4 +Lattice = "4.21379995346 0.0 0.0 -0.00889999978244 4.20090007782 0.0 0.00829999987036 -0.0121999997646 4.2157998085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445247 stress="17199.95 2060.92 -1868.0 2060.92 14754.65 2656.7 -1868.0 2656.7 4564.79" +Ta 2.111 -0.0061 2.1079 0.000429 -0.000346 -2e-05 +Ta 2.1024 2.1004 0.0 0.000445 0.000491 -1.1e-05 +Ta 4.2135 2.0943 2.1079 -0.000429 0.000346 2e-05 +Ta 0.0 0.0 0.0 -0.000445 -0.000491 1.1e-05 +4 +Lattice = "4.2171998024 0.0 0.0 -0.00249999994412 4.21280002594 0.0 0.0010000000475 -0.0208000000566 4.19570016861" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446044 stress="19496.41 709.2 -122.84 709.2 18308.6 4583.75 -122.84 4583.75 6100.4" +Ta 2.1091 -0.0104 2.0979 0.000565 1.3e-05 -0.000312 +Ta 2.1074 2.1064 0.0 -0.000565 -1.3e-05 0.000312 +Ta -0.0007 2.096 2.0979 -0.000564 -1.2e-05 -0.000342 +Ta 0.0 0.0 0.0 0.000564 1.2e-05 0.000342 +4 +Lattice = "4.20889997482 0.0 0.0 0.0163000002503 4.17980003357 0.0 -0.00310000008903 -0.017899999395 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434472 stress="34887.090000000004 -3559.16 445.12 -3559.16 27517.510000000002 4000.3399999999997 445.12 4000.3399999999997 21214.9" +Ta 2.1029 -0.0089 2.1046 -4.5e-05 -0.000191 0.000367 +Ta 2.1126 2.0899 0.0 4.5e-05 0.000191 -0.000367 +Ta 4.2155 2.081 2.1046 -4.5e-05 -0.000191 0.000367 +Ta 0.0 0.0 0.0 4.5e-05 0.000191 -0.000367 +4 +Lattice = "4.21549987793 0.0 0.0 -0.0132999997586 4.21330022812 0.0 -0.0054999999702 0.0157999992371 4.18979978561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44458 stress="23231.31 2911.85 1091.22 2911.85 22696.98 -3466.5499999999997 1091.22 -3466.5499999999997 9663.7" +Ta 2.105 0.0079 2.0949 1.3e-05 0.000487 6e-06 +Ta 2.1011 2.1067 0.0 -1.3e-05 -0.000487 -6e-06 +Ta -0.0094 2.1146 2.0949 -1.3e-05 -0.000487 -6e-06 +Ta 0.0 0.0 0.0 1.3e-05 0.000487 6e-06 +4 +Lattice = "4.20329999924 0.0 0.0 0.0104000000283 4.2093000412 0.0 0.00359999993816 -0.00270000007004 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.441776 stress="25420.61 -1768.14 -1189.8899999999999 -1768.14 27462.18 568.28 -1189.8899999999999 568.28 14665.82" +Ta 2.1139 4.2079 2.1005 -0.00054 0.0004 0.000307 +Ta 2.1069 2.1046 0.0 -0.000437 0.000188 -0.000353 +Ta 0.007 2.1033 2.1005 0.000437 -0.000188 0.000353 +Ta 0.0 0.0 0.0 0.00054 -0.0004 -0.000307 +4 +Lattice = "4.19390010834 0.0 0.0 -0.0154999997467 4.20030021667 0.0 0.0118000004441 -0.017100000754 4.2093000412" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436389 stress="28175.18 3461.97 -2554.14 3461.97 29398.74 3490.6600000000003 -2554.14 3490.6600000000003 18104.420000000002" +Ta 2.1028 -0.0085 2.1047 0.000405 -0.000951 -0.000355 +Ta 2.0892 2.1001 0.0 -0.000405 0.000951 0.000355 +Ta 4.192 2.0916 2.1047 0.000387 0.000179 -0.000469 +Ta 0.0 0.0 0.0 -0.000387 -0.000179 0.000469 +4 +Lattice = "4.2079000473 0.0 0.0 -0.0097000002861 4.21920013428 0.0 -0.00490000005811 -0.00999999977648 4.20109987259" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.446416 stress="19209.399999999998 2025.1299999999999 1589.1299999999999 2025.1299999999999 20626.989999999998 2446.81 1589.1299999999999 2446.81 6438.570000000001" +Ta 2.1015 -0.005 2.1006 -2.8e-05 -0.000105 -0.000311 +Ta 2.0991 2.1096 0.0 2.8e-05 0.000105 0.000311 +Ta -0.0073 2.1046 2.1006 -2.8e-05 -0.000105 -0.000311 +Ta 0.0 0.0 0.0 2.8e-05 0.000105 0.000311 +4 +Lattice = "4.21920013428 0.0 0.0 0.00370000000112 4.21530008316 0.0 -0.001200000057 -9.99999974738e-05 4.21350002289" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.449806 stress="9066.92 -618.3199999999999 80.69 -618.3199999999999 8795.18 242.32000000000002 80.69 242.32000000000002 -3831.06" +Ta 2.109 0.0 2.1067 -0.000377 -0.000342 0.00055 +Ta 2.1115 2.1077 0.0 -0.001167 -0.000182 -0.000568 +Ta 4.2204 2.1076 2.1067 0.001167 0.000182 0.000568 +Ta 0.0 0.0 0.0 0.000377 0.000342 -0.00055 +4 +Lattice = "4.20060014725 0.0 0.0 0.00680000009015 4.19710016251 0.0 -0.0146000003442 0.0186000000685 4.17910003662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427189 stress="44173.07 -1484.73 3360.38 -1484.73 43201.93 -4284.93 3360.38 -4284.93 31256.18" +Ta 2.0998 4.2064 2.0896 -2.2e-05 -0.000426 -0.000366 +Ta 2.1037 2.0985 0.0 2.2e-05 0.000426 0.000366 +Ta -0.0039 2.1078 2.0896 -2.5e-05 0.000364 -0.000321 +Ta 0.0 0.0 0.0 2.5e-05 -0.000364 0.000321 +4 +Lattice = "4.18919992447 0.0 0.0 0.0135000003502 4.20279979706 0.0 -0.0119000002742 0.00999999977648 4.1875" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.427857 stress="39322.19 -2611.56 2676.7 -2611.56 42055.02 -2182.03 2676.7 -2182.03 28576.71" +Ta 2.1022 4.2078 2.0938 -0.000527 -0.000167 -0.000317 +Ta 2.1014 2.1014 0.0 -0.000703 1.2e-05 0.000454 +Ta 0.0008 2.1064 2.0938 0.000703 -1.2e-05 -0.000454 +Ta 0.0 0.0 0.0 0.000527 0.000167 0.000317 +4 +Lattice = "4.2079000473 0.0 0.0 -0.00980000011623 4.18940019608 0.0 0.0206000003964 0.0189999993891 4.21960020065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.44004 stress="24518.6 2270.46 -4602.22 2270.46 19823.78 -4164.55 -4602.22 -4164.55 12729.210000000001" +Ta 2.1142 0.0095 2.1098 0.000377 -3.3e-05 1.1e-05 +Ta 2.099 2.0947 0.0 0.000377 -3.3e-05 1.1e-05 +Ta 0.0054 2.1042 2.1098 -0.000377 3.3e-05 -1.1e-05 +Ta 0.0 0.0 0.0 -0.000377 3.3e-05 -1.1e-05 +4 +Lattice = "4.18559980392 0.0 0.0 -0.0141000002623 4.21939992905 0.0 0.00270000007004 -0.0183000005782 4.19519996643" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437214 stress="27548.75 3217.5699999999997 -517.42 3217.5699999999997 33898.46 4094.8900000000003 -517.42 4094.8900000000003 19872.68" +Ta 2.0941 -0.0091 2.0976 0.00078 -0.000197 -3.2e-05 +Ta 2.0857 2.1097 0.0 0.000496 0.000489 5e-06 +Ta -0.0057 2.1006 2.0976 -0.000496 -0.000489 -5e-06 +Ta 0.0 0.0 0.0 -0.00078 0.000197 3.2e-05 +4 +Lattice = "4.18179988861 0.0 0.0 -0.00949999969453 4.19159984589 0.0 0.0148000000045 0.00139999995008 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.422628 stress="43385.56 2136.82 -3260.5400000000004 2136.82 46015.15 -518.6500000000001 -3260.5400000000004 -518.6500000000001 33939.47" +Ta 2.0888 4.1923 2.0995 -0.000281 -0.00027 -0.000582 +Ta 2.0861 2.0958 0.0 0.000281 0.00027 0.000582 +Ta 4.1844 2.0965 2.0995 0.000629 0.000286 -0.000561 +Ta 0.0 0.0 0.0 -0.000629 -0.000286 0.000561 +4 +Lattice = "4.20370006561 0.0 0.0 -0.0200999993831 4.21630001068 0.0 -0.0164000000805 -0.0195000004023 4.20209980011" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443535 stress="20218.039999999997 4818.6900000000005 3580.07 4818.6900000000005 21841.62 4429.02 3580.07 4429.02 8549.369999999999" +Ta 2.0736 4.2065 2.1011 -0.000398 0.000783 -0.000458 +Ta 2.0918 2.1082 0.0 0.000398 -0.000783 0.000458 +Ta -0.0182 2.0984 2.1011 -0.000248 -0.000173 -0.000438 +Ta 0.0 0.0 0.0 0.000248 0.000173 0.000438 +4 +Lattice = "4.20109987259 0.0 0.0 0.00289999996312 4.2077999115 0.0 0.00179999996908 0.00260000000708 4.19890022278" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439922 stress="27455.690000000002 -990.9599999999999 -176.72 -990.9599999999999 29472.14 -256.46000000000004 -176.72 -256.46000000000004 15890.19" +Ta 2.1015 0.0013 2.0994 -0.000776 -9.4e-05 0.000494 +Ta 2.102 2.1039 0.0 -0.00018 1.1e-05 -0.000461 +Ta 4.2034 2.1052 2.0994 0.000991 9.2e-05 0.000337 +Ta 0.0 0.0 0.0 -3.5e-05 -9e-06 -0.00037 +4 +Lattice = "4.20909976959 0.0 0.0 0.00279999990016 4.19089984894 0.0 0.0129000004381 0.0113000003621 4.20370006561" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.437675 stress="30559.32 -328.34999999999997 -2999.48 -328.34999999999997 26504.989999999998 -2563.55 -2999.48 -2563.55 18218.93" +Ta 2.1138 4.1965 2.1019 0.000516 0.001068 -0.000754 +Ta 2.1059 2.0955 0.0 0.000599 -0.000983 0.000746 +Ta 0.0079 2.1011 2.1019 -0.000833 -0.000415 -0.000718 +Ta 0.0 0.0 0.0 -0.000282 0.000331 0.000726 +4 +Lattice = "4.21960020065 0.0 0.0 -0.0164999999106 4.20809984207 0.0 0.00209999992512 -0.0104999998584 4.19619989395" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.445558 stress="21138.43 3552.79 -295.98 3552.79 19496.949999999997 2230.2599999999998 -295.98 2230.2599999999998 7402.18" +Ta 2.0944 4.2028 2.0981 -0.000489 0.000278 7.1e-05 +Ta 2.1016 2.104 0.0 -0.000489 0.000278 7.1e-05 +Ta -0.0072 2.0988 2.0981 0.000489 -0.000278 -7.1e-05 +Ta 0.0 0.0 0.0 0.000489 -0.000278 -7.1e-05 +4 +Lattice = "4.18620014191 0.0 0.0 0.0142000000924 4.21759986877 0.0 0.00529999984428 0.000699999975041 4.20249986649" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.439106 stress="24311.969999999998 -3207.16 -1065.08 -3207.16 30723.109999999997 -53.699999999999996 -1065.08 -53.699999999999996 16577.88" +Ta 2.11 4.2179 2.1012 -0.000734 0.000343 0.000586 +Ta 2.1002 2.1088 0.0 -0.000395 -0.000327 -0.000614 +Ta 4.1959 2.1091 2.1012 0.000856 0.000318 0.000602 +Ta 0.0 0.0 0.0 0.000273 -0.000334 -0.000574 +4 +Lattice = "4.19910001755 0.0 0.0 -0.0100999996066 4.21040010452 0.0 0.0163000002503 0.0195000004023 4.21479988098" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.443073 stress="21214.73 1620.02 -3139.49 1620.02 23804.07 -3361.12 -3139.49 -3361.12 11182.08" +Ta 2.0976 4.2201 2.1074 1.7e-05 0.000287 -2.2e-05 +Ta 2.0945 2.1052 0.0 -1.7e-05 -0.000287 2.2e-05 +Ta 4.2022 2.1149 2.1074 1.7e-05 0.000287 -2.2e-05 +Ta 0.0 0.0 0.0 -1.7e-05 -0.000287 2.2e-05 +4 +Lattice = "4.20900011063 0.0 0.0 -0.0132999997586 4.19000005722 0.0 -0.00510000018403 0.0116999996826 4.21299982071" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.4397 stress="27256.09 2922.24 1093.0500000000002 2922.24 22439.64 -2593.18 1093.0500000000002 -2593.18 14372.06" +Ta 2.102 0.0059 2.1065 -0.000435 -0.000338 0.0 +Ta 2.0979 2.095 0.0 -0.000572 0.000306 2.7e-05 +Ta -0.0092 2.1009 2.1065 0.000572 -0.000306 -2.7e-05 +Ta 0.0 0.0 0.0 0.000435 0.000338 0.0 +4 +Lattice = "4.18540000916 0.0 0.0 0.00499999988824 4.21269989014 0.0 -0.0170000009239 -0.0157999992371 4.20230007172" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436374 stress="29413.82 -848.39 3021.03 -848.39 35818.05 3586.5499999999997 3021.03 3586.5499999999997 22359.57" +Ta 2.0892 4.2048 2.1011 0.000247 -0.000509 0.000473 +Ta 2.0952 2.1063 0.0 -0.000247 0.000509 -0.000473 +Ta 4.1794 2.0984 2.1011 0.000198 0.000499 0.000486 +Ta 0.0 0.0 0.0 -0.000198 -0.000499 -0.000486 +4 +Lattice = "4.19089984894 0.0 0.0 0.00889999978244 4.18580007553 0.0 -0.00769999995828 -0.00370000000112 4.20340013504" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426557 stress="41786.9 -1592.19 1901.3 -1592.19 40672.780000000006 565.31 1901.3 565.31 31476.21" +Ta 2.0916 -0.0018 2.1017 9.5e-05 -0.000938 -7.3e-05 +Ta 2.0999 2.0929 0.0 -9e-06 0.000173 9e-06 +Ta 0.0006 2.091 2.1017 -9.5e-05 0.000938 7.3e-05 +Ta 0.0 0.0 0.0 9e-06 -0.000173 -9e-06 +4 +Lattice = "4.1985001564 0.0 0.0 -0.0179999992251 4.19869995117 0.0 -0.00079999997979 0.0184000004083 4.19780015945" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434009 stress="33693.26 4132.23 124.97999999999999 4132.23 32953.46 -4050.66 124.97999999999999 -4050.66 22096.65" +Ta 2.0988 0.0092 2.0989 0.000663 0.000517 0.000224 +Ta 2.0903 2.0994 0.0 -0.000663 -0.000517 -0.000224 +Ta -0.0094 2.1086 2.0989 1.4e-05 -0.000453 7.2e-05 +Ta 0.0 0.0 0.0 -1.4e-05 0.000453 -7.2e-05 +4 +Lattice = "4.20100021362 0.0 0.0 -0.00910000037402 4.19759988785 0.0 -0.00689999992028 0.00609999988228 4.20090007782" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.436262 stress="32759.129999999997 2409.49 1583.58 2409.49 32101.69 -912.27 1583.58 -912.27 21073.66" +Ta 2.088 4.2006 2.1005 -0.001062 0.001392 -0.000497 +Ta 2.0959 2.0988 0.0 0.000982 -0.000276 0.000312 +Ta -0.008 2.1019 2.1005 -4.7e-05 -0.001302 -6.7e-05 +Ta 0.0 0.0 0.0 0.000128 0.000186 0.000252 +4 +Lattice = "4.21759986877 0.0 0.0 0.0156999994069 4.18800020218 0.0 0.00659999996424 0.0181000009179 4.18650007248" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.434505 stress="37654.36 -3876.7999999999997 -1440.8799999999999 -3876.7999999999997 32519.67 -4103.17 -1440.8799999999999 -4103.17 23829.38" +Ta 2.1278 4.197 2.0932 -0.000269 0.000298 0.000324 +Ta 2.1166 2.094 0.0 0.000269 -0.000298 -0.000324 +Ta 4.2287 2.103 2.0932 0.000297 0.000285 0.000327 +Ta 0.0 0.0 0.0 -0.000297 -0.000285 -0.000327 +4 +Lattice = "4.19199991226 0.0 0.0 0.01070000045 4.21519994736 0.0 -0.0195000004023 0.0172000005841 4.19929981232" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438768 stress="27465.83 -1845.49 4487.129999999999 -1845.49 32725.54 -3897.0099999999998 4487.129999999999 -3897.0099999999998 17774.13" +Ta 2.0863 0.0086 2.0996 -0.000554 6.9e-05 0.000378 +Ta 2.1013 2.1076 0.0 0.000554 -6.9e-05 -0.000378 +Ta 4.1876 2.1162 2.0996 -9.3e-05 3.9e-05 0.000372 +Ta 0.0 0.0 0.0 9.3e-05 -3.9e-05 -0.000372 +4 +Lattice = "4.20120000839 0.0 0.0 -0.00980000011623 4.21460008621 0.0 0.0137000000104 -0.0104000000283 4.19080018997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440254 stress="26850.75 1979.56 -3070.84 1979.56 30335.71 2128.91 -3070.84 2128.91 16599.23" +Ta 2.1074 -0.0052 2.0954 0.000286 -4.3e-05 -9.2e-05 +Ta 2.0957 2.1073 0.0 -0.000286 4.3e-05 9.2e-05 +Ta 4.2031 2.1021 2.0954 0.000286 -4.3e-05 -9.2e-05 +Ta 0.0 0.0 0.0 -0.000286 4.3e-05 9.2e-05 +4 +Lattice = "4.18440008163 0.0 0.0 -0.0175000000745 4.18079996109 0.0 -0.0194000005722 0.0108000002801 4.21099996567" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.42286 stress="40368.11 3432.0 3719.6699999999996 3432.0 39974.420000000006 -1873.58 3719.6699999999996 -1873.58 31423.030000000002" +Ta 2.0825 0.0054 2.1055 -0.000359 6e-05 5.6e-05 +Ta 2.0834 2.0904 0.0 0.000359 -6e-05 -5.6e-05 +Ta 4.1659 2.0958 2.1055 0.000359 -6e-05 -5.6e-05 +Ta 0.0 0.0 0.0 -0.000359 6e-05 5.6e-05 +4 +Lattice = "4.18879985809 0.0 0.0 -0.0208000000566 4.18480014801 0.0 -0.00730000017211 -0.0186999998987 4.19089984894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.418078 stress="45790.12 4993.91 1730.1100000000001 4993.91 45930.82 3649.4300000000003 1730.1100000000001 3649.4300000000003 35583.67" +Ta 2.0907 -0.0093 2.0955 0.000623 -0.000961 -0.000332 +Ta 2.084 2.0924 0.0 -0.000626 -0.000189 0.000487 +Ta 4.1747 2.083 2.0955 0.000372 0.001139 -0.000549 +Ta 0.0 0.0 0.0 -0.000369 1e-05 0.000393 +4 +Lattice = "4.19479990005 0.0 0.0 -0.00620000017807 4.21269989014 0.0 -0.01600000076 -0.0153000000864 4.20469999313" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440513 stress="22841.39 1639.92 3610.02 1639.92 27085.86 3356.16 3610.02 3356.16 13927.91" +Ta 2.0894 -0.0076 2.1024 -0.000112 -0.000351 -0.000518 +Ta 2.0943 2.1064 0.0 0.00016 -0.000267 0.000412 +Ta -0.0111 2.0987 2.1024 -0.00016 0.000267 -0.000412 +Ta 0.0 0.0 0.0 0.000112 0.000351 0.000518 +4 +Lattice = "4.18660020828 0.0 0.0 -0.0172000005841 4.17999982834 0.0 -0.0137000000104 0.0121999997646 4.18389987946" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.409824 stress="54573.9 3803.25 2849.0 3803.25 53362.96 -2844.54 2849.0 -2844.54 43325.58" +Ta 2.0692 4.1861 2.092 0.000705 -1.8e-05 -0.000526 +Ta 2.0847 2.09 0.0 -0.000705 1.8e-05 0.000526 +Ta 4.1711 2.0961 2.092 0.000705 -1.8e-05 -0.000526 +Ta 0.0 0.0 0.0 -0.000705 1.8e-05 0.000526 +4 +Lattice = "4.20060014725 0.0 0.0 0.00219999998808 4.19719982147 0.0 -0.0162000004202 -0.00079999997979 4.21750020981" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440329 stress="24420.449999999997 -556.41 3615.46 -556.41 22664.89 379.38 3615.46 379.38 13111.85" +Ta 2.0922 -0.0004 2.1088 1.1e-05 9e-05 -0.000468 +Ta 2.1014 2.0986 0.0 -1.1e-05 -9e-05 0.000468 +Ta -0.007 2.0982 2.1088 1.1e-05 9e-05 -0.000468 +Ta 0.0 0.0 0.0 -1.1e-05 -9e-05 0.000468 +4 +Lattice = "4.19640016556 0.0 0.0 0.00889999978244 4.20380020142 0.0 -0.0110999997705 0.0162000004202 4.20480012894" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43773 stress="26565.65 -1735.6799999999998 2480.6400000000003 -1735.6799999999998 28315.010000000002 -3741.6200000000003 2480.6400000000003 -3741.6200000000003 17263.329999999998" +Ta 2.0927 0.0081 2.1024 -0.00063 -0.000147 2e-05 +Ta 2.1026 2.1019 0.0 0.00063 0.000147 -2e-05 +Ta -0.0011 2.11 2.1024 9.4e-05 3.4e-05 -2e-06 +Ta 0.0 0.0 0.0 -9.4e-05 -3.4e-05 2e-06 +4 +Lattice = "4.18130016327 0.0 0.0 0.0177999995649 4.18319988251 0.0 -0.00340000004508 -0.0187999997288 4.19859981537" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.416525 stress="45103.520000000004 -3012.21 864.34 -3012.21 46101.13 4242.0 864.34 4242.0 36460.39" +Ta 2.089 -0.0094 2.0993 -0.000372 -6.9e-05 -1.6e-05 +Ta 2.0996 2.0916 0.0 -0.000372 -6.9e-05 -1.6e-05 +Ta 0.0072 2.0822 2.0993 0.000372 6.9e-05 1.6e-05 +Ta 0.0 0.0 0.0 0.000372 6.9e-05 1.6e-05 +4 +Lattice = "4.19229984283 0.0 0.0 0.001200000057 4.20900011063 0.0 -0.0151000004262 -0.00659999996424 4.21150016785" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.440293 stress="27393.899999999998 -151.45 2769.0 -151.45 30944.28 1878.31 2769.0 1878.31 18332.49" +Ta 2.0886 -0.0033 2.1058 -0.00024 0.0 -0.000304 +Ta 2.0967 2.1045 0.0 0.00024 0.0 0.000304 +Ta 4.1853 2.1012 2.1058 0.000234 0.0 -0.000306 +Ta 0.0 0.0 0.0 -0.000234 0.0 0.000306 +4 +Lattice = "4.18419981003 0.0 0.0 0.0206000003964 4.209400177 0.0 -0.0109999999404 -0.00480000022799 4.21589994431" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.43839 stress="21338.170000000002 -4162.9 2184.87 -4162.9 28153.19 1038.1 2184.87 1038.1 15498.07" +Ta 2.1072 4.207 2.1079 -1.6e-05 9e-06 0.00028 +Ta 2.1024 2.1047 0.0 1.6e-05 -9e-06 -0.00028 +Ta 4.189 2.1023 2.1079 -1.6e-05 9e-06 0.00028 +Ta 0.0 0.0 0.0 1.6e-05 -9e-06 -0.00028 +4 +Lattice = "4.17980003357 0.0 0.0 0.00789999961853 4.21220016479 0.0 0.0197000000626 -0.00270000007004 4.2185997963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.438916 stress="20722.52 -1865.4599999999998 -4386.49 -1865.4599999999998 29240.06 779.2900000000001 -4386.49 779.2900000000001 15461.880000000001" +Ta 2.0998 -0.0013 2.1093 -0.00064 -0.000286 9e-05 +Ta 2.0939 2.1061 0.0 -0.000872 0.000312 -7.4e-05 +Ta 4.1936 2.1048 2.1093 0.000872 -0.000312 7.4e-05 +Ta 0.0 0.0 0.0 0.00064 0.000286 -9e-05 diff --git a/examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz b/examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz new file mode 100644 index 0000000000..378878ef80 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/GSF_110.xyz @@ -0,0 +1,572 @@ +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.068761 stress="-2699.74 -3225.67 0.0 -3225.67 -11966.73 0.0 0.0 0.0 8811.74" +Ta 2.34759 1.66 0.09121 0.0 0.0 0.002389 +Ta 0.0 0.0 0.09121 0.0 0.0 0.002389 +Ta 0.0 1.66 2.3361 0.0 0.0 -0.010927 +Ta 2.34759 0.0 2.3361 0.0 0.0 -0.010927 +Ta 2.34759 1.66 4.68536 0.0 0.0 -0.004142 +Ta 0.0 0.0 4.68536 0.0 0.0 -0.004142 +Ta 0.0 1.66 7.03392 0.0 0.0 0.078092 +Ta 2.34759 0.0 7.03392 0.0 0.0 0.078092 +Ta 2.34759 1.66 9.38594 0.0 0.0 -0.152903 +Ta 0.0 0.0 9.38594 0.0 0.0 -0.152903 +Ta 0.0 1.66 11.73648 0.0 0.0 -0.861147 +Ta 2.34759 0.0 11.73648 0.0 0.0 -0.861147 +Ta 3.52139 2.49 14.08712 0.0 0.0 0.861147 +Ta 1.1738 0.83 14.08712 0.0 0.0 0.861147 +Ta 1.1738 2.49 16.43764 0.0 0.0 0.152903 +Ta 3.52139 0.83 16.43764 0.0 0.0 0.152903 +Ta 3.52139 2.49 18.78966 0.0 0.0 -0.078092 +Ta 1.1738 0.83 18.78966 0.0 0.0 -0.078092 +Ta 1.1738 2.49 21.13823 0.0 0.0 0.004142 +Ta 3.52139 0.83 21.13823 0.0 0.0 0.004142 +Ta 3.52139 2.49 23.48739 0.0 0.0 0.010927 +Ta 1.1738 0.83 23.48739 0.0 0.0 0.010927 +Ta 1.1738 2.49 25.73229 0.0 0.0 -0.002389 +Ta 3.52139 0.83 25.73229 0.0 0.0 -0.002389 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784296 stress="-9310.84 -724.11 -1802.3100000000002 -724.11 -7581.28 -1731.35 -1802.3100000000002 -1731.35 -145.04" +Ta 2.34759 1.66 0.09121 -0.000195 -0.00161 0.000812 +Ta 0.0 0.0 0.09121 -0.000195 -0.00161 0.000812 +Ta 0.0 1.66 2.3361 -0.000284 0.000353 -0.002185 +Ta 2.34759 0.0 2.3361 -0.000284 0.000353 -0.002185 +Ta 2.34759 1.66 4.68536 0.008799 -0.00141 -0.002306 +Ta 0.0 0.0 4.68536 0.008799 -0.00141 -0.002306 +Ta 0.0 1.66 7.03392 -0.006695 0.021282 0.017658 +Ta 2.34759 0.0 7.03392 -0.006695 0.021282 0.017658 +Ta 2.34759 1.66 9.38594 -0.014885 -0.089566 0.000145 +Ta 0.0 0.0 9.38594 -0.014885 -0.089566 0.000145 +Ta 0.0 1.66 11.73648 0.220002 0.367425 -0.11205 +Ta 2.34759 0.0 11.73648 0.220002 0.367425 -0.11205 +Ta 2.58235 1.826 14.08712 -0.220002 -0.367425 0.11205 +Ta 0.23476 0.166 14.08712 -0.220002 -0.367425 0.11205 +Ta 0.23476 1.826 16.43764 0.014885 0.089566 -0.000145 +Ta 2.58235 0.166 16.43764 0.014885 0.089566 -0.000145 +Ta 2.58235 1.826 18.78966 0.006695 -0.021282 -0.017658 +Ta 0.23476 0.166 18.78966 0.006695 -0.021282 -0.017658 +Ta 0.23476 1.826 21.13823 -0.008799 0.00141 0.002306 +Ta 2.58235 0.166 21.13823 -0.008799 0.00141 0.002306 +Ta 2.58235 1.826 23.48739 0.000284 -0.000353 0.002185 +Ta 0.23476 0.166 23.48739 0.000284 -0.000353 0.002185 +Ta 0.23476 1.826 25.73229 0.000195 0.00161 -0.000812 +Ta 2.58235 0.166 25.73229 0.000195 0.00161 -0.000812 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9711.95 0.0 0.0 0.0 -7971.759999999999 0.0 0.0 0.0 -387.39" +Ta 2.34759 1.66 0.09122 0.0 0.0 -2.1e-05 +Ta 0.0 0.0 0.09122 0.0 0.0 -2.1e-05 +Ta 0.0 1.66 2.33609 0.0 0.0 0.000332 +Ta 2.34759 0.0 2.33609 0.0 0.0 0.000332 +Ta 2.34759 1.66 4.68537 0.0 0.0 0.000393 +Ta 0.0 0.0 4.68537 0.0 0.0 0.000393 +Ta 0.0 1.66 7.03419 0.0 0.0 8.4e-05 +Ta 2.34759 0.0 7.03419 0.0 0.0 8.4e-05 +Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000286 +Ta 0.0 0.0 9.38555 0.0 0.0 -0.000286 +Ta 0.0 1.66 11.73665 0.0 0.0 -0.000509 +Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000509 +Ta 4.69519 0.0 14.08695 0.0 0.0 0.000509 +Ta 2.3476 1.66 14.08695 0.0 0.0 0.000509 +Ta 2.3476 0.0 16.43803 0.0 0.0 0.000286 +Ta 4.69519 1.66 16.43803 0.0 0.0 0.000286 +Ta 4.69519 0.0 18.78939 0.0 0.0 -8.4e-05 +Ta 2.3476 1.66 18.78939 0.0 0.0 -8.4e-05 +Ta 2.3476 0.0 21.13822 0.0 0.0 -0.000393 +Ta 4.69519 1.66 21.13822 0.0 0.0 -0.000393 +Ta 4.69519 0.0 23.4874 0.0 0.0 -0.000332 +Ta 2.3476 1.66 23.4874 0.0 0.0 -0.000332 +Ta 2.3476 0.0 25.73228 0.0 0.0 2.1e-05 +Ta 4.69519 1.66 25.73228 0.0 0.0 2.1e-05 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584238 stress="-8455.84 -1472.71 2162.92 -1472.71 -8121.589999999999 1800.64 2162.92 1800.64 -338.96" +Ta 2.34759 1.66 0.07452 -0.000101 0.002118 -0.001067 +Ta 0.0 0.0 0.07452 -0.000101 0.002118 -0.001067 +Ta 0.0 1.66 2.31914 0.000559 -0.002302 0.001125 +Ta 2.34759 0.0 2.31914 0.000559 -0.002302 0.001125 +Ta 2.34759 1.66 4.6683 -0.011564 0.001165 -0.001122 +Ta 0.0 0.0 4.6683 -0.011564 0.001165 -0.001122 +Ta 0.0 1.66 7.0214 0.010839 -0.033575 -0.000333 +Ta 2.34759 0.0 7.0214 0.010839 -0.033575 -0.000333 +Ta 2.34759 1.66 9.36328 0.008027 0.132954 0.000561 +Ta 0.0 0.0 9.36328 0.008027 0.132954 0.000561 +Ta 0.0 1.66 11.70268 -0.232266 -0.441609 -0.001106 +Ta 2.34759 0.0 11.70268 -0.232266 -0.441609 -0.001106 +Ta 4.22567 2.988 14.12092 0.232266 0.441609 0.001106 +Ta 1.87808 1.328 14.12092 0.232266 0.441609 0.001106 +Ta 1.87808 2.988 16.4603 -0.008027 -0.132954 -0.000561 +Ta 4.22567 1.328 16.4603 -0.008027 -0.132954 -0.000561 +Ta 4.22567 2.988 18.80218 -0.010839 0.033575 0.000333 +Ta 1.87808 1.328 18.80218 -0.010839 0.033575 0.000333 +Ta 1.87808 2.988 21.15529 0.011564 -0.001165 0.001122 +Ta 4.22567 1.328 21.15529 0.011564 -0.001165 0.001122 +Ta 4.22567 2.988 23.50435 -0.000559 0.002302 -0.001125 +Ta 1.87808 1.328 23.50435 -0.000559 0.002302 -0.001125 +Ta 1.87808 2.988 25.74898 0.000101 -0.002118 0.001067 +Ta 4.22567 1.328 25.74898 0.000101 -0.002118 0.001067 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.784283 stress="-9315.08 -723.62 1802.65 -723.62 -7584.349999999999 1731.7800000000002 1802.65 1731.7800000000002 -137.97" +Ta 2.34759 1.66 0.09121 0.000196 0.00161 0.000943 +Ta 0.0 0.0 0.09121 0.000196 0.00161 0.000943 +Ta 0.0 1.66 2.3361 0.000284 -0.000353 -0.002245 +Ta 2.34759 0.0 2.3361 0.000284 -0.000353 -0.002245 +Ta 2.34759 1.66 4.68536 -0.008799 0.00141 -0.002392 +Ta 0.0 0.0 4.68536 -0.008799 0.00141 -0.002392 +Ta 0.0 1.66 7.03392 0.006694 -0.021282 0.017465 +Ta 2.34759 0.0 7.03392 0.006694 -0.021282 0.017465 +Ta 2.34759 1.66 9.38594 0.014872 0.089556 -4.7e-05 +Ta 0.0 0.0 9.38594 0.014872 0.089556 -4.7e-05 +Ta 0.0 1.66 11.73648 -0.219937 -0.367391 -0.112068 +Ta 2.34759 0.0 11.73648 -0.219937 -0.367391 -0.112068 +Ta 4.46043 3.154 14.08712 0.219937 0.367391 0.112068 +Ta 2.11284 1.494 14.08712 0.219937 0.367391 0.112068 +Ta 2.11284 3.154 16.43764 -0.014872 -0.089556 4.7e-05 +Ta 4.46043 1.494 16.43764 -0.014872 -0.089556 4.7e-05 +Ta 4.46043 3.154 18.78966 -0.006694 0.021282 -0.017465 +Ta 2.11284 1.494 18.78966 -0.006694 0.021282 -0.017465 +Ta 2.11284 3.154 21.13823 0.008799 -0.00141 0.002392 +Ta 4.46043 1.494 21.13823 0.008799 -0.00141 0.002392 +Ta 4.46043 3.154 23.48739 -0.000284 0.000353 0.002245 +Ta 2.11284 1.494 23.48739 -0.000284 0.000353 0.002245 +Ta 2.11284 3.154 25.73229 -0.000196 -0.00161 -0.000943 +Ta 4.46043 1.494 25.73229 -0.000196 -0.00161 -0.000943 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302158 stress="-5999.0 -2091.5499999999997 -2060.3199999999997 -2091.5499999999997 -8316.509999999998 -1933.87 -2060.3199999999997 -1933.87 4767.089999999999" +Ta 2.34759 1.66 0.09121 0.000338 -0.000764 0.003013 +Ta 0.0 0.0 0.09121 0.000338 -0.000764 0.003013 +Ta 0.0 1.66 2.3361 -0.000192 0.002217 -0.008533 +Ta 2.34759 0.0 2.3361 -0.000192 0.002217 -0.008533 +Ta 2.34759 1.66 4.68536 0.007402 -0.005681 -0.01113 +Ta 0.0 0.0 4.68536 0.007402 -0.005681 -0.01113 +Ta 0.0 1.66 7.03392 -0.010084 0.035505 0.068653 +Ta 2.34759 0.0 7.03392 -0.010084 0.035505 0.068653 +Ta 2.34759 1.66 9.38594 0.009421 -0.162853 -0.055133 +Ta 0.0 0.0 9.38594 0.009421 -0.162853 -0.055133 +Ta 0.0 1.66 11.73648 0.194592 0.543144 -0.645035 +Ta 2.34759 0.0 11.73648 0.194592 0.543144 -0.645035 +Ta 3.05187 2.158 14.08712 -0.194592 -0.543144 0.645035 +Ta 0.70428 0.498 14.08712 -0.194592 -0.543144 0.645035 +Ta 0.70428 2.158 16.43764 -0.009421 0.162853 0.055133 +Ta 3.05187 0.498 16.43764 -0.009421 0.162853 0.055133 +Ta 3.05187 2.158 18.78966 0.010084 -0.035505 -0.068653 +Ta 0.70428 0.498 18.78966 0.010084 -0.035505 -0.068653 +Ta 0.70428 2.158 21.13823 -0.007402 0.005681 0.01113 +Ta 3.05187 0.498 21.13823 -0.007402 0.005681 0.01113 +Ta 3.05187 2.158 23.48739 0.000192 -0.002217 0.008533 +Ta 0.70428 0.498 23.48739 0.000192 -0.002217 0.008533 +Ta 0.70428 2.158 25.73229 -0.000338 0.000764 -0.003013 +Ta 3.05187 0.498 25.73229 -0.000338 0.000764 -0.003013 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.990000000001 -1470.47 -2323.28 -1470.47 -7087.54 -2242.19 -2323.28 -2242.19 1393.38" +Ta 2.34759 1.66 0.09121 6.8e-05 -0.00218 0.002247 +Ta 0.0 0.0 0.09121 6.8e-05 -0.00218 0.002247 +Ta 0.0 1.66 2.3361 -0.000373 0.001531 -0.005318 +Ta 2.34759 0.0 2.3361 -0.000373 0.001531 -0.005318 +Ta 2.34759 1.66 4.68536 0.011743 -0.002192 -0.00859 +Ta 0.0 0.0 4.68536 0.011743 -0.002192 -0.00859 +Ta 0.0 1.66 7.03392 -0.010535 0.038081 0.052269 +Ta 2.34759 0.0 7.03392 -0.010535 0.038081 0.052269 +Ta 2.34759 1.66 9.38594 -0.00905 -0.147322 -0.015198 +Ta 0.0 0.0 9.38594 -0.00905 -0.147322 -0.015198 +Ta 0.0 1.66 11.73648 0.255618 0.52958 -0.348689 +Ta 2.34759 0.0 11.73648 0.255618 0.52958 -0.348689 +Ta 2.81711 1.992 14.08712 -0.255618 -0.52958 0.348689 +Ta 0.46952 0.332 14.08712 -0.255618 -0.52958 0.348689 +Ta 0.46952 1.992 16.43764 0.00905 0.147322 0.015198 +Ta 2.81711 0.332 16.43764 0.00905 0.147322 0.015198 +Ta 2.81711 1.992 18.78966 0.010535 -0.038081 -0.052269 +Ta 0.46952 0.332 18.78966 0.010535 -0.038081 -0.052269 +Ta 0.46952 1.992 21.13823 -0.011743 0.002192 0.00859 +Ta 2.81711 0.332 21.13823 -0.011743 0.002192 0.00859 +Ta 2.81711 1.992 23.48739 0.000373 -0.001531 0.005318 +Ta 0.46952 0.332 23.48739 0.000373 -0.001531 0.005318 +Ta 0.46952 1.992 25.73229 -6.8e-05 0.00218 -0.002247 +Ta 2.81711 0.332 25.73229 -6.8e-05 0.00218 -0.002247 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246939 stress="-7247.110000000001 -2088.01 900.26 -2088.01 -12867.95 522.24 900.26 522.24 -343.87" +Ta 2.34759 1.66 0.0313 -0.000299 2.9e-05 0.000555 +Ta 0.0 0.0 0.0313 -0.000299 2.9e-05 0.000555 +Ta 0.0 1.66 2.27588 0.000225 -0.001627 0.00115 +Ta 2.34759 0.0 2.27588 0.000225 -0.001627 0.00115 +Ta 2.34759 1.66 4.62506 -0.002747 0.002713 0.000254 +Ta 0.0 0.0 4.62506 -0.002747 0.002713 0.000254 +Ta 0.0 1.66 6.98061 0.004373 -0.018318 9.6e-05 +Ta 2.34759 0.0 6.98061 0.004373 -0.018318 9.6e-05 +Ta 2.34759 1.66 9.31312 -0.010337 0.080996 -2e-06 +Ta 0.0 0.0 9.31312 -0.010337 0.080996 -2e-06 +Ta 0.0 1.66 11.6666 -0.064509 -0.216178 0.000109 +Ta 2.34759 0.0 11.6666 -0.064509 -0.216178 0.000109 +Ta 3.75615 2.656 14.157 0.064509 0.216178 -0.000109 +Ta 1.40856 0.996 14.157 0.064509 0.216178 -0.000109 +Ta 1.40856 2.656 16.51046 0.010337 -0.080996 2e-06 +Ta 3.75615 0.996 16.51046 0.010337 -0.080996 2e-06 +Ta 3.75615 2.656 18.84297 -0.004373 0.018318 -9.6e-05 +Ta 1.40856 0.996 18.84297 -0.004373 0.018318 -9.6e-05 +Ta 1.40856 2.656 21.19853 0.002747 -0.002713 -0.000254 +Ta 3.75615 0.996 21.19853 0.002747 -0.002713 -0.000254 +Ta 3.75615 2.656 23.54761 -0.000225 0.001627 -0.00115 +Ta 1.40856 0.996 23.54761 -0.000225 0.001627 -0.00115 +Ta 1.40856 2.656 25.7922 0.000299 -2.9e-05 -0.000555 +Ta 3.75615 0.996 25.7922 0.000299 -2.9e-05 -0.000555 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.302157 stress="-5999.4800000000005 -2091.2000000000003 2059.81 -2091.2000000000003 -8317.08 1933.52 2059.81 1933.52 4766.58" +Ta 2.34759 1.66 0.09121 -0.000338 0.000764 0.003027 +Ta 0.0 0.0 0.09121 -0.000338 0.000764 0.003027 +Ta 0.0 1.66 2.3361 0.000192 -0.002217 -0.008526 +Ta 2.34759 0.0 2.3361 0.000192 -0.002217 -0.008526 +Ta 2.34759 1.66 4.68536 -0.007402 0.005681 -0.011124 +Ta 0.0 0.0 4.68536 -0.007402 0.005681 -0.011124 +Ta 0.0 1.66 7.03392 0.010084 -0.035505 0.068661 +Ta 2.34759 0.0 7.03392 0.010084 -0.035505 0.068661 +Ta 2.34759 1.66 9.38594 -0.009421 0.162854 -0.055124 +Ta 0.0 0.0 9.38594 -0.009421 0.162854 -0.055124 +Ta 0.0 1.66 11.73648 -0.194591 -0.543144 -0.645027 +Ta 2.34759 0.0 11.73648 -0.194591 -0.543144 -0.645027 +Ta 3.99091 2.822 14.08712 0.194591 0.543144 0.645027 +Ta 1.64332 1.162 14.08712 0.194591 0.543144 0.645027 +Ta 1.64332 2.822 16.43764 0.009421 -0.162854 0.055124 +Ta 3.99091 1.162 16.43764 0.009421 -0.162854 0.055124 +Ta 3.99091 2.822 18.78966 -0.010084 0.035505 -0.068661 +Ta 1.64332 1.162 18.78966 -0.010084 0.035505 -0.068661 +Ta 1.64332 2.822 21.13823 0.007402 -0.005681 0.011124 +Ta 3.99091 1.162 21.13823 0.007402 -0.005681 0.011124 +Ta 3.99091 2.822 23.48739 -0.000192 0.002217 0.008526 +Ta 1.64332 1.162 23.48739 -0.000192 0.002217 0.008526 +Ta 1.64332 2.822 25.73229 0.000338 -0.000764 -0.003027 +Ta 3.99091 1.162 25.73229 0.000338 -0.000764 -0.003027 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.246935 stress="-7243.7300000000005 -2085.2 -898.75 -2085.2 -12860.99 -521.24 -898.75 -521.24 -339.14" +Ta 2.34759 1.66 0.03138 0.000299 -3.1e-05 0.000674 +Ta 0.0 0.0 0.03138 0.000299 -3.1e-05 0.000674 +Ta 0.0 1.66 2.276 -0.000225 0.001628 -0.00088 +Ta 2.34759 0.0 2.276 -0.000225 0.001628 -0.00088 +Ta 2.34759 1.66 4.62485 0.002741 -0.002715 0.000469 +Ta 0.0 0.0 4.62485 0.002741 -0.002715 0.000469 +Ta 0.0 1.66 6.98003 -0.004361 0.018297 0.002362 +Ta 2.34759 0.0 6.98003 -0.004361 0.018297 0.002362 +Ta 2.34759 1.66 9.31271 0.010328 -0.080927 0.000615 +Ta 0.0 0.0 9.31271 0.010328 -0.080927 0.000615 +Ta 0.0 1.66 11.66645 0.064416 0.215971 0.000489 +Ta 2.34759 0.0 11.66645 0.064416 0.215971 0.000489 +Ta 3.28663 2.324 14.15715 -0.064416 -0.215971 -0.000489 +Ta 0.93904 0.664 14.15715 -0.064416 -0.215971 -0.000489 +Ta 0.93904 2.324 16.51087 -0.010328 0.080927 -0.000615 +Ta 3.28663 0.664 16.51087 -0.010328 0.080927 -0.000615 +Ta 3.28663 2.324 18.84355 0.004361 -0.018297 -0.002362 +Ta 0.93904 0.664 18.84355 0.004361 -0.018297 -0.002362 +Ta 0.93904 2.324 21.19874 -0.002741 0.002715 -0.000469 +Ta 3.28663 0.664 21.19874 -0.002741 0.002715 -0.000469 +Ta 3.28663 2.324 23.54749 0.000225 -0.001628 0.00088 +Ta 0.93904 0.664 23.54749 0.000225 -0.001628 0.00088 +Ta 0.93904 2.324 25.79212 -0.000299 3.1e-05 -0.000674 +Ta 3.28663 0.664 25.79212 -0.000299 3.1e-05 -0.000674 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9869.42 0.0 0.0 0.0 -8124.2 0.0 0.0 0.0 -554.5600000000001" +Ta 2.34759 1.66 0.09121 0.0 0.0 0.000102 +Ta 0.0 0.0 0.09121 0.0 0.0 0.000102 +Ta 0.0 1.66 2.3361 0.0 0.0 -0.000104 +Ta 2.34759 0.0 2.3361 0.0 0.0 -0.000104 +Ta 2.34759 1.66 4.68536 0.0 0.0 0.000115 +Ta 0.0 0.0 4.68536 0.0 0.0 0.000115 +Ta 0.0 1.66 7.03392 0.0 0.0 0.002828 +Ta 2.34759 0.0 7.03392 0.0 0.0 0.002828 +Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004132 +Ta 0.0 0.0 9.38594 0.0 0.0 -0.004132 +Ta 0.0 1.66 11.73648 0.0 0.0 0.001736 +Ta 2.34759 0.0 11.73648 0.0 0.0 0.001736 +Ta 2.34759 1.66 14.08712 0.0 0.0 -0.001736 +Ta 0.0 0.0 14.08712 0.0 0.0 -0.001736 +Ta 0.0 1.66 16.43764 0.0 0.0 0.004132 +Ta 2.34759 0.0 16.43764 0.0 0.0 0.004132 +Ta 2.34759 1.66 18.78966 0.0 0.0 -0.002828 +Ta 0.0 0.0 18.78966 0.0 0.0 -0.002828 +Ta 0.0 1.66 21.13823 0.0 0.0 -0.000115 +Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000115 +Ta 2.34759 1.66 23.48739 0.0 0.0 0.000104 +Ta 0.0 0.0 23.48739 0.0 0.0 0.000104 +Ta 0.0 1.66 25.73229 0.0 0.0 -0.000102 +Ta 2.34759 0.0 25.73229 0.0 0.0 -0.000102 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.584237 stress="-8428.63 -1472.9 -2164.32 -1472.9 -8091.21 -1800.0100000000002 -2164.32 -1800.0100000000002 -288.22999999999996" +Ta 2.34759 1.66 0.07506 0.000102 -0.002133 -0.000914 +Ta 0.0 0.0 0.07506 0.000102 -0.002133 -0.000914 +Ta 0.0 1.66 2.31974 -0.000559 0.002291 0.000397 +Ta 2.34759 0.0 2.31974 -0.000559 0.002291 0.000397 +Ta 2.34759 1.66 4.6688 0.011573 -0.001165 -0.000831 +Ta 0.0 0.0 4.6688 0.011573 -0.001165 -0.000831 +Ta 0.0 1.66 7.02184 -0.010852 0.033591 -0.000593 +Ta 2.34759 0.0 7.02184 -0.010852 0.033591 -0.000593 +Ta 2.34759 1.66 9.36366 -0.008031 -0.133014 -0.000394 +Ta 0.0 0.0 9.36366 -0.008031 -0.133014 -0.000394 +Ta 0.0 1.66 11.70273 0.232392 0.441681 -0.000156 +Ta 2.34759 0.0 11.70273 0.232392 0.441681 -0.000156 +Ta 2.81711 1.992 14.12087 -0.232392 -0.441681 0.000156 +Ta 0.46952 0.332 14.12087 -0.232392 -0.441681 0.000156 +Ta 0.46952 1.992 16.45992 0.008031 0.133014 0.000394 +Ta 2.81711 0.332 16.45992 0.008031 0.133014 0.000394 +Ta 2.81711 1.992 18.80174 0.010852 -0.033591 0.000593 +Ta 0.46952 0.332 18.80174 0.010852 -0.033591 0.000593 +Ta 0.46952 1.992 21.15479 -0.011573 0.001165 0.000831 +Ta 2.81711 0.332 21.15479 -0.011573 0.001165 0.000831 +Ta 2.81711 1.992 23.50375 0.000559 -0.002291 -0.000397 +Ta 0.46952 0.332 23.50375 0.000559 -0.002291 -0.000397 +Ta 0.46952 1.992 25.74844 -0.000102 0.002133 0.000914 +Ta 2.81711 0.332 25.74844 -0.000102 0.002133 0.000914 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3757.0899999999997 -2887.24 902.0 -2887.24 -10640.1 866.64 902.0 866.64 7774.740000000001" +Ta 2.34759 1.66 0.09121 -0.000483 -0.000237 0.002307 +Ta 0.0 0.0 0.09121 -0.000483 -0.000237 0.002307 +Ta 0.0 1.66 2.3361 8.9e-05 -0.001539 -0.010324 +Ta 2.34759 0.0 2.3361 8.9e-05 -0.001539 -0.010324 +Ta 2.34759 1.66 4.68536 -0.003111 0.003535 -0.007613 +Ta 0.0 0.0 4.68536 -0.003111 0.003535 -0.007613 +Ta 0.0 1.66 7.03392 0.007146 -0.021127 0.073738 +Ta 2.34759 0.0 7.03392 0.007146 -0.021127 0.073738 +Ta 2.34759 1.66 9.38594 -0.013663 0.107342 -0.116996 +Ta 0.0 0.0 9.38594 -0.013663 0.107342 -0.116996 +Ta 0.0 1.66 11.73648 -0.067743 -0.32857 -0.821304 +Ta 2.34759 0.0 11.73648 -0.067743 -0.32857 -0.821304 +Ta 3.75615 2.656 14.08712 0.067743 0.32857 0.821304 +Ta 1.40856 0.996 14.08712 0.067743 0.32857 0.821304 +Ta 1.40856 2.656 16.43764 0.013663 -0.107342 0.116996 +Ta 3.75615 0.996 16.43764 0.013663 -0.107342 0.116996 +Ta 3.75615 2.656 18.78966 -0.007146 0.021127 -0.073738 +Ta 1.40856 0.996 18.78966 -0.007146 0.021127 -0.073738 +Ta 1.40856 2.656 21.13823 0.003111 -0.003535 0.007613 +Ta 3.75615 0.996 21.13823 0.003111 -0.003535 0.007613 +Ta 3.75615 2.656 23.48739 -8.9e-05 0.001539 0.010324 +Ta 1.40856 0.996 23.48739 -8.9e-05 0.001539 0.010324 +Ta 1.40856 2.656 25.73229 0.000483 0.000237 -0.002307 +Ta 3.75615 0.996 25.73229 0.000483 0.000237 -0.002307 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.379366 stress="-7763.09 -1797.51 1889.74 -1797.51 -10164.59 1320.57 1889.74 1320.57 34.12" +Ta 2.34759 1.66 0.05376 -0.000259 0.002166 -0.001263 +Ta 0.0 0.0 0.05376 -0.000259 0.002166 -0.001263 +Ta 0.0 1.66 2.29821 0.000506 -0.00178 0.000245 +Ta 2.34759 0.0 2.29821 0.000506 -0.00178 0.000245 +Ta 2.34759 1.66 4.64698 -0.007327 0.004782 -0.001824 +Ta 0.0 0.0 4.64698 -0.007327 0.004782 -0.001824 +Ta 0.0 1.66 7.00162 0.008163 -0.030937 -0.001313 +Ta 2.34759 0.0 7.00162 0.008163 -0.030937 -0.001313 +Ta 2.34759 1.66 9.33764 -0.007098 0.132381 -0.001661 +Ta 0.0 0.0 9.33764 -0.007098 0.132381 -0.001661 +Ta 0.0 1.66 11.67998 -0.168672 -0.393164 0.000838 +Ta 2.34759 0.0 11.67998 -0.168672 -0.393164 0.000838 +Ta 3.99091 2.822 14.14362 0.168672 0.393164 -0.000838 +Ta 1.64332 1.162 14.14362 0.168672 0.393164 -0.000838 +Ta 1.64332 2.822 16.48594 0.007098 -0.132381 0.001661 +Ta 3.99091 1.162 16.48594 0.007098 -0.132381 0.001661 +Ta 3.99091 2.822 18.82196 -0.008163 0.030937 0.001313 +Ta 1.64332 1.162 18.82196 -0.008163 0.030937 0.001313 +Ta 1.64332 2.822 21.17661 0.007327 -0.004782 0.001824 +Ta 3.99091 1.162 21.17661 0.007327 -0.004782 0.001824 +Ta 3.99091 2.822 23.52528 -0.000506 0.00178 -0.000245 +Ta 1.64332 1.162 23.52528 -0.000506 0.00178 -0.000245 +Ta 1.64332 2.822 25.76974 0.000259 -0.002166 0.001263 +Ta 3.99091 1.162 25.76974 0.000259 -0.002166 0.001263 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.37937 stress="-7778.34 -1797.1200000000001 -1889.07 -1797.1200000000001 -10180.85 -1319.78 -1889.07 -1319.78 5.64" +Ta 2.34759 1.66 0.0535 0.000258 -0.00217 -0.000937 +Ta 0.0 0.0 0.0535 0.000258 -0.00217 -0.000937 +Ta 0.0 1.66 2.29801 -0.000506 0.00178 -2.1e-05 +Ta 2.34759 0.0 2.29801 -0.000506 0.00178 -2.1e-05 +Ta 2.34759 1.66 4.64678 0.007324 -0.004781 -0.001649 +Ta 0.0 0.0 4.64678 0.007324 -0.004781 -0.001649 +Ta 0.0 1.66 7.00147 -0.00816 0.030933 -0.001233 +Ta 2.34759 0.0 7.00147 -0.00816 0.030933 -0.001233 +Ta 2.34759 1.66 9.33754 0.0071 -0.132353 -0.001629 +Ta 0.0 0.0 9.33754 0.0071 -0.132353 -0.001629 +Ta 0.0 1.66 11.67995 0.168627 0.393088 0.00081 +Ta 2.34759 0.0 11.67995 0.168627 0.393088 0.00081 +Ta 3.05187 2.158 14.14365 -0.168627 -0.393088 -0.00081 +Ta 0.70428 0.498 14.14365 -0.168627 -0.393088 -0.00081 +Ta 0.70428 2.158 16.48604 -0.0071 0.132353 0.001629 +Ta 3.05187 0.498 16.48604 -0.0071 0.132353 0.001629 +Ta 3.05187 2.158 18.82211 0.00816 -0.030933 0.001233 +Ta 0.70428 0.498 18.82211 0.00816 -0.030933 0.001233 +Ta 0.70428 2.158 21.17681 -0.007324 0.004781 0.001649 +Ta 3.05187 0.498 21.17681 -0.007324 0.004781 0.001649 +Ta 3.05187 2.158 23.52548 0.000506 -0.00178 2.1e-05 +Ta 0.70428 0.498 23.52548 0.000506 -0.00178 2.1e-05 +Ta 0.70428 2.158 25.77 -0.000258 0.00217 0.000937 +Ta 3.05187 0.498 25.77 -0.000258 0.00217 0.000937 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.124427 stress="-3756.4 -2886.7400000000002 -901.71 -2886.7400000000002 -10639.47 -867.12 -901.71 -867.12 7774.14" +Ta 2.34759 1.66 0.09121 0.000483 0.000237 0.002314 +Ta 0.0 0.0 0.09121 0.000483 0.000237 0.002314 +Ta 0.0 1.66 2.3361 -8.8e-05 0.001538 -0.010267 +Ta 2.34759 0.0 2.3361 -8.8e-05 0.001538 -0.010267 +Ta 2.34759 1.66 4.68536 0.003111 -0.003535 -0.007607 +Ta 0.0 0.0 4.68536 0.003111 -0.003535 -0.007607 +Ta 0.0 1.66 7.03392 -0.007146 0.021127 0.073723 +Ta 2.34759 0.0 7.03392 -0.007146 0.021127 0.073723 +Ta 2.34759 1.66 9.38594 0.013663 -0.10734 -0.116992 +Ta 0.0 0.0 9.38594 0.013663 -0.10734 -0.116992 +Ta 0.0 1.66 11.73648 0.067747 0.328568 -0.821295 +Ta 2.34759 0.0 11.73648 0.067747 0.328568 -0.821295 +Ta 3.28663 2.324 14.08712 -0.067747 -0.328568 0.821295 +Ta 0.93904 0.664 14.08712 -0.067747 -0.328568 0.821295 +Ta 0.93904 2.324 16.43764 -0.013663 0.10734 0.116992 +Ta 3.28663 0.664 16.43764 -0.013663 0.10734 0.116992 +Ta 3.28663 2.324 18.78966 0.007146 -0.021127 -0.073723 +Ta 0.93904 0.664 18.78966 0.007146 -0.021127 -0.073723 +Ta 0.93904 2.324 21.13823 -0.003111 0.003535 0.007607 +Ta 3.28663 0.664 21.13823 -0.003111 0.003535 0.007607 +Ta 3.28663 2.324 23.48739 8.8e-05 -0.001538 0.010267 +Ta 0.93904 0.664 23.48739 8.8e-05 -0.001538 0.010267 +Ta 0.93904 2.324 25.73229 -0.000483 -0.000237 -0.002314 +Ta 3.28663 0.664 25.73229 -0.000483 -0.000237 -0.002314 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.901657 stress="-9712.87 0.0 0.0 0.0 -7972.25 0.0 0.0 0.0 -388.31" +Ta 2.34759 1.66 0.09122 0.0 0.0 -1.6e-05 +Ta 0.0 0.0 0.09122 0.0 0.0 -1.6e-05 +Ta 0.0 1.66 2.33609 0.0 0.0 0.000319 +Ta 2.34759 0.0 2.33609 0.0 0.0 0.000319 +Ta 2.34759 1.66 4.68537 0.0 0.0 0.0004 +Ta 0.0 0.0 4.68537 0.0 0.0 0.0004 +Ta 0.0 1.66 7.03419 0.0 0.0 9.3e-05 +Ta 2.34759 0.0 7.03419 0.0 0.0 9.3e-05 +Ta 2.34759 1.66 9.38555 0.0 0.0 -0.000298 +Ta 0.0 0.0 9.38555 0.0 0.0 -0.000298 +Ta 0.0 1.66 11.73665 0.0 0.0 -0.000507 +Ta 2.34759 0.0 11.73665 0.0 0.0 -0.000507 +Ta 2.34759 1.66 14.08695 0.0 0.0 0.000507 +Ta 0.0 0.0 14.08695 0.0 0.0 0.000507 +Ta 0.0 1.66 16.43803 0.0 0.0 0.000298 +Ta 2.34759 0.0 16.43803 0.0 0.0 0.000298 +Ta 2.34759 1.66 18.78939 0.0 0.0 -9.3e-05 +Ta 0.0 0.0 18.78939 0.0 0.0 -9.3e-05 +Ta 0.0 1.66 21.13822 0.0 0.0 -0.0004 +Ta 2.34759 0.0 21.13822 0.0 0.0 -0.0004 +Ta 2.34759 1.66 23.4874 0.0 0.0 -0.000319 +Ta 0.0 0.0 23.4874 0.0 0.0 -0.000319 +Ta 0.0 1.66 25.73228 0.0 0.0 1.6e-05 +Ta 2.34759 0.0 25.73228 0.0 0.0 1.6e-05 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9277.630000000001 -706.52 -1762.12 -706.52 -7720.29 -1609.51 -1762.12 -1609.51 -420.21999999999997" +Ta 2.34759 1.66 0.0871 -0.000184 -0.001656 0.000674 +Ta 0.0 0.0 0.0871 -0.000184 -0.001656 0.000674 +Ta 0.0 1.66 2.332 -0.000294 0.000423 0.000306 +Ta 2.34759 0.0 2.332 -0.000294 0.000423 0.000306 +Ta 2.34759 1.66 4.68156 0.008643 -0.001357 -0.001853 +Ta 0.0 0.0 4.68156 0.008643 -0.001357 -0.001853 +Ta 0.0 1.66 7.03137 -0.006924 0.020397 -0.000275 +Ta 2.34759 0.0 7.03137 -0.006924 0.020397 -0.000275 +Ta 2.34759 1.66 9.38022 -0.01463 -0.087628 0.000622 +Ta 0.0 0.0 9.38022 -0.01463 -0.087628 0.000622 +Ta 0.0 1.66 11.72434 0.214497 0.348769 -0.000686 +Ta 2.34759 0.0 11.72434 0.214497 0.348769 -0.000686 +Ta 2.58235 1.826 14.09926 -0.214497 -0.348769 0.000686 +Ta 0.23476 0.166 14.09926 -0.214497 -0.348769 0.000686 +Ta 0.23476 1.826 16.44336 0.01463 0.087628 -0.000622 +Ta 2.58235 0.166 16.44336 0.01463 0.087628 -0.000622 +Ta 2.58235 1.826 18.79221 0.006924 -0.020397 0.000275 +Ta 0.23476 0.166 18.79221 0.006924 -0.020397 0.000275 +Ta 0.23476 1.826 21.14203 -0.008643 0.001357 0.001853 +Ta 2.58235 0.166 21.14203 -0.008643 0.001357 0.001853 +Ta 2.58235 1.826 23.49149 0.000294 -0.000423 -0.000306 +Ta 0.23476 0.166 23.49149 0.000294 -0.000423 -0.000306 +Ta 0.23476 1.826 25.7364 0.000184 0.001656 -0.000674 +Ta 2.58235 0.166 25.7364 0.000184 0.001656 -0.000674 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.896025 stress="-9868.86 0.0 0.0 0.0 -8124.259999999999 0.0 0.0 0.0 -554.9" +Ta 2.34759 1.66 0.09121 0.0 0.0 0.000107 +Ta 0.0 0.0 0.09121 0.0 0.0 0.000107 +Ta 0.0 1.66 2.3361 0.0 0.0 -9.8e-05 +Ta 2.34759 0.0 2.3361 0.0 0.0 -9.8e-05 +Ta 2.34759 1.66 4.68536 0.0 0.0 0.000111 +Ta 0.0 0.0 4.68536 0.0 0.0 0.000111 +Ta 0.0 1.66 7.03392 0.0 0.0 0.002832 +Ta 2.34759 0.0 7.03392 0.0 0.0 0.002832 +Ta 2.34759 1.66 9.38594 0.0 0.0 -0.004127 +Ta 0.0 0.0 9.38594 0.0 0.0 -0.004127 +Ta 0.0 1.66 11.73648 0.0 0.0 0.001737 +Ta 2.34759 0.0 11.73648 0.0 0.0 0.001737 +Ta 4.69519 0.0 14.08712 0.0 0.0 -0.001737 +Ta 2.3476 1.66 14.08712 0.0 0.0 -0.001737 +Ta 2.3476 0.0 16.43764 0.0 0.0 0.004127 +Ta 4.69519 1.66 16.43764 0.0 0.0 0.004127 +Ta 4.69519 0.0 18.78966 0.0 0.0 -0.002832 +Ta 2.3476 1.66 18.78966 0.0 0.0 -0.002832 +Ta 2.3476 0.0 21.13823 0.0 0.0 -0.000111 +Ta 4.69519 1.66 21.13823 0.0 0.0 -0.000111 +Ta 4.69519 0.0 23.48739 0.0 0.0 9.8e-05 +Ta 2.3476 1.66 23.48739 0.0 0.0 9.8e-05 +Ta 2.3476 0.0 25.73229 0.0 0.0 -0.000107 +Ta 4.69519 1.66 25.73229 0.0 0.0 -0.000107 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.206496 stress="-6761.16 -2211.9399999999996 0.0 -2211.9399999999996 -14026.06 0.0 0.0 0.0 -201.45" +Ta 2.34759 1.66 0.026 0.0 0.0 -0.000166 +Ta 0.0 0.0 0.026 0.0 0.0 -0.000166 +Ta 0.0 1.66 2.2705 0.0 0.0 -0.000442 +Ta 2.34759 0.0 2.2705 0.0 0.0 -0.000442 +Ta 2.34759 1.66 4.61955 0.0 0.0 -0.001018 +Ta 0.0 0.0 4.61955 0.0 0.0 -0.001018 +Ta 0.0 1.66 6.97451 0.0 0.0 0.001141 +Ta 2.34759 0.0 6.97451 0.0 0.0 0.001141 +Ta 2.34759 1.66 9.30496 0.0 0.0 0.000143 +Ta 0.0 0.0 9.30496 0.0 0.0 0.000143 +Ta 0.0 1.66 11.66343 0.0 0.0 0.002124 +Ta 2.34759 0.0 11.66343 0.0 0.0 0.002124 +Ta 3.52139 2.49 14.16017 0.0 0.0 -0.002124 +Ta 1.1738 0.83 14.16017 0.0 0.0 -0.002124 +Ta 1.1738 2.49 16.51862 0.0 0.0 -0.000143 +Ta 3.52139 0.83 16.51862 0.0 0.0 -0.000143 +Ta 3.52139 2.49 18.84907 0.0 0.0 -0.001141 +Ta 1.1738 0.83 18.84907 0.0 0.0 -0.001141 +Ta 1.1738 2.49 21.20404 0.0 0.0 0.001018 +Ta 3.52139 0.83 21.20404 0.0 0.0 0.001018 +Ta 3.52139 2.49 23.55299 0.0 0.0 0.000442 +Ta 1.1738 0.83 23.55299 0.0 0.0 0.000442 +Ta 1.1738 2.49 25.7975 0.0 0.0 0.000166 +Ta 3.52139 0.83 25.7975 0.0 0.0 0.000166 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.55564 stress="-7951.26 -1470.33 2322.88 -1470.33 -7086.45 2241.6200000000003 2322.88 2241.6200000000003 1394.24" +Ta 2.34759 1.66 0.09121 -6.8e-05 0.00218 0.002238 +Ta 0.0 0.0 0.09121 -6.8e-05 0.00218 0.002238 +Ta 0.0 1.66 2.3361 0.000372 -0.001531 -0.005316 +Ta 2.34759 0.0 2.3361 0.000372 -0.001531 -0.005316 +Ta 2.34759 1.66 4.68536 -0.011743 0.002192 -0.008604 +Ta 0.0 0.0 4.68536 -0.011743 0.002192 -0.008604 +Ta 0.0 1.66 7.03392 0.010535 -0.038081 0.05226 +Ta 2.34759 0.0 7.03392 0.010535 -0.038081 0.05226 +Ta 2.34759 1.66 9.38594 0.00905 0.147322 -0.015204 +Ta 0.0 0.0 9.38594 0.00905 0.147322 -0.015204 +Ta 0.0 1.66 11.73648 -0.255617 -0.52958 -0.348696 +Ta 2.34759 0.0 11.73648 -0.255617 -0.52958 -0.348696 +Ta 4.22567 2.988 14.08712 0.255617 0.52958 0.348696 +Ta 1.87808 1.328 14.08712 0.255617 0.52958 0.348696 +Ta 1.87808 2.988 16.43764 -0.00905 -0.147322 0.015204 +Ta 4.22567 1.328 16.43764 -0.00905 -0.147322 0.015204 +Ta 4.22567 2.988 18.78966 -0.010535 0.038081 -0.05226 +Ta 1.87808 1.328 18.78966 -0.010535 0.038081 -0.05226 +Ta 1.87808 2.988 21.13823 0.011743 -0.002192 0.008604 +Ta 4.22567 1.328 21.13823 0.011743 -0.002192 0.008604 +Ta 4.22567 2.988 23.48739 -0.000372 0.001531 0.005316 +Ta 1.87808 1.328 23.48739 -0.000372 0.001531 0.005316 +Ta 1.87808 2.988 25.73229 6.8e-05 -0.00218 -0.002238 +Ta 4.22567 1.328 25.73229 6.8e-05 -0.00218 -0.002238 +24 +Lattice = "4.69519042969 0.0 0.0 0.0 3.31999993324 0.0 0.0 0.0 53.1199989319" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.79264 stress="-9276.56 -705.96 1761.7 -705.96 -7718.9800000000005 1609.3500000000001 1761.7 1609.3500000000001 -417.65000000000003" +Ta 2.34759 1.66 0.08713 0.000184 0.001656 0.000681 +Ta 0.0 0.0 0.08713 0.000184 0.001656 0.000681 +Ta 0.0 1.66 2.33202 0.000294 -0.000424 0.000309 +Ta 2.34759 0.0 2.33202 0.000294 -0.000424 0.000309 +Ta 2.34759 1.66 4.68158 -0.008643 0.001357 -0.001844 +Ta 0.0 0.0 4.68158 -0.008643 0.001357 -0.001844 +Ta 0.0 1.66 7.03138 0.006924 -0.020398 -0.000267 +Ta 2.34759 0.0 7.03138 0.006924 -0.020398 -0.000267 +Ta 2.34759 1.66 9.38023 0.01463 0.087629 0.00063 +Ta 0.0 0.0 9.38023 0.01463 0.087629 0.00063 +Ta 0.0 1.66 11.72434 -0.214496 -0.34877 -0.000676 +Ta 2.34759 0.0 11.72434 -0.214496 -0.34877 -0.000676 +Ta 4.46043 3.154 14.09926 0.214496 0.34877 0.000676 +Ta 2.11284 1.494 14.09926 0.214496 0.34877 0.000676 +Ta 2.11284 3.154 16.44335 -0.01463 -0.087629 -0.00063 +Ta 4.46043 1.494 16.44335 -0.01463 -0.087629 -0.00063 +Ta 4.46043 3.154 18.7922 -0.006924 0.020398 0.000267 +Ta 2.11284 1.494 18.7922 -0.006924 0.020398 0.000267 +Ta 2.11284 3.154 21.14201 0.008643 -0.001357 0.001844 +Ta 4.46043 1.494 21.14201 0.008643 -0.001357 0.001844 +Ta 4.46043 3.154 23.49147 -0.000294 0.000424 -0.000309 +Ta 2.11284 1.494 23.49147 -0.000294 0.000424 -0.000309 +Ta 2.11284 3.154 25.73637 -0.000184 -0.001656 -0.000681 +Ta 4.46043 1.494 25.73637 -0.000184 -0.001656 -0.000681 diff --git a/examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz b/examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz new file mode 100644 index 0000000000..71e317e259 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/GSF_112.xyz @@ -0,0 +1,704 @@ +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.175835 stress="-13147.16 0.0 -3780.86 0.0 -8634.359999999999 0.0 -3780.86 0.0 -262.94" +Ta 0.9892 0.0 2.67612 0.024552 0.0 -0.00195 +Ta 0.00727 2.34759 4.02628 0.020645 0.0 9.3e-05 +Ta 2.88247 2.34759 4.02628 0.020645 0.0 9.3e-05 +Ta 0.17997 0.0 0.13381 0.04617 0.0 -0.000386 +Ta 3.05517 0.0 0.13381 0.04617 0.0 -0.000386 +Ta 1.87083 2.34759 1.2728 -0.032821 0.0 -0.001196 +Ta 4.74604 2.34759 1.2728 -0.032821 0.0 -0.001196 +Ta 3.86441 0.0 2.67612 0.024552 0.0 -0.00195 +Ta 0.94648 2.34759 6.72012 0.031811 0.0 0.000572 +Ta 0.00117 0.0 8.09323 0.426675 0.0 0.000202 +Ta 2.87637 0.0 8.09323 0.426675 0.0 0.000202 +Ta 1.91123 0.0 5.35809 -0.1254 0.0 0.000587 +Ta 4.78644 0.0 5.35809 -0.1254 0.0 0.000587 +Ta 3.82169 2.34759 6.72012 0.031811 0.0 0.000572 +Ta 1.9168 2.34759 9.40413 -0.175762 0.0 0.000278 +Ta 4.79201 2.34759 9.40413 -0.175762 0.0 0.000278 +Ta 2.10731 0.0 10.91795 0.187758 0.0 0.000468 +Ta 1.162 2.34759 12.2439 -0.520663 0.0 0.000295 +Ta 4.0372 2.34759 12.2439 -0.520663 0.0 0.000295 +Ta 4.98252 0.0 10.91795 0.187758 0.0 0.000468 +Ta 2.10121 2.34759 14.96595 0.131217 0.0 0.000175 +Ta 1.11928 0.0 16.30656 -0.015432 0.0 6e-06 +Ta 3.99448 0.0 16.30656 -0.015432 0.0 6e-06 +Ta 3.11285 2.34759 17.71541 0.007977 0.0 0.000401 +Ta 0.23765 2.34759 17.71541 0.007977 0.0 0.000401 +Ta 3.07245 0.0 13.62798 0.021452 0.0 0.000107 +Ta 0.19725 0.0 13.62798 0.021452 0.0 0.000107 +Ta 4.97642 2.34759 14.96595 0.131217 0.0 0.000175 +Ta 1.92851 0.0 18.85304 -0.028176 0.0 0.00035 +Ta 4.80372 0.0 18.85304 -0.028176 0.0 0.00035 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.361714 stress="-10339.27 0.0 -4235.839999999999 0.0 -10300.0 0.0 -4235.839999999999 0.0 -143.8" +Ta 0.9892 0.0 2.71788 0.039491 0.0 -0.003174 +Ta 0.00727 2.34759 4.0686 -0.006941 0.0 0.000225 +Ta 2.88247 2.34759 4.0686 -0.006941 0.0 0.000225 +Ta 0.17997 0.0 0.18084 0.006017 0.0 -0.000536 +Ta 3.05517 0.0 0.18084 0.006017 0.0 -0.000536 +Ta 1.87083 2.34759 1.32379 -0.009843 0.0 -0.001904 +Ta 4.74604 2.34759 1.32379 -0.009843 0.0 -0.001904 +Ta 3.86441 0.0 2.71788 0.039491 0.0 -0.003174 +Ta 0.94648 2.34759 6.76401 0.031952 0.0 0.001417 +Ta 0.00117 0.0 8.13836 0.170121 0.0 0.00142 +Ta 2.87637 0.0 8.13836 0.170121 0.0 0.00142 +Ta 1.91123 0.0 5.41435 -0.068665 0.0 0.001093 +Ta 4.78644 0.0 5.41435 -0.068665 0.0 0.001093 +Ta 3.82169 2.34759 6.76401 0.031952 0.0 0.001417 +Ta 1.9168 2.34759 9.47269 0.56983 0.0 0.001115 +Ta 4.79201 2.34759 9.47269 0.56983 0.0 0.001115 +Ta 1.24475 0.0 10.85237 -0.591123 0.0 0.000193 +Ta 0.29944 2.34759 12.20261 -0.170693 0.0 -0.00076 +Ta 3.17464 2.34759 12.20261 -0.170693 0.0 -0.00076 +Ta 4.11996 0.0 10.85237 -0.591123 0.0 0.000193 +Ta 1.23865 2.34759 14.90362 0.062003 0.0 -0.000147 +Ta 0.25672 0.0 16.25811 0.014238 0.0 6.7e-05 +Ta 3.13192 0.0 16.25811 0.014238 0.0 6.7e-05 +Ta 2.25029 2.34759 17.65366 -0.022348 0.0 0.000828 +Ta 5.1255 2.34759 17.65366 -0.022348 0.0 0.000828 +Ta 2.20989 0.0 13.56973 -0.01066 0.0 -0.000183 +Ta 5.0851 0.0 13.56973 -0.01066 0.0 -0.000183 +Ta 4.11386 2.34759 14.90362 0.062003 0.0 -0.000147 +Ta 1.06595 0.0 18.79472 -0.01338 0.0 0.000344 +Ta 3.94116 0.0 18.79472 -0.01338 0.0 0.000344 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.795524 stress="-11480.130000000001 0.0 -5932.89 0.0 -5542.72 0.0 -5932.89 0.0 3462.38" +Ta 0.9892 0.0 2.7203 0.054393 0.0 0.051613 +Ta 0.00727 2.34759 4.07239 0.011422 0.0 0.01044 +Ta 2.88247 2.34759 4.07239 0.011422 0.0 0.01044 +Ta 0.17997 0.0 0.18449 0.010146 0.0 -0.022298 +Ta 3.05517 0.0 0.18449 0.010146 0.0 -0.022298 +Ta 1.87083 2.34759 1.32776 -0.011079 0.0 -0.021669 +Ta 4.74604 2.34759 1.32776 -0.011079 0.0 -0.021669 +Ta 3.86441 0.0 2.7203 0.054393 0.0 0.051613 +Ta 0.94648 2.34759 6.77133 0.038911 0.0 -0.069106 +Ta 0.00117 0.0 8.1367 0.287747 0.0 -0.1262 +Ta 2.87637 0.0 8.1367 0.287747 0.0 -0.1262 +Ta 1.91123 0.0 5.41489 -0.141892 0.0 0.03774 +Ta 4.78644 0.0 5.41489 -0.141892 0.0 0.03774 +Ta 3.82169 2.34759 6.77133 0.038911 0.0 -0.069106 +Ta 1.9168 2.34759 9.48769 0.847487 0.0 -0.484094 +Ta 4.79201 2.34759 9.48769 0.847487 0.0 -0.484094 +Ta 1.53227 0.0 10.83871 -0.88891 0.0 0.460491 +Ta 0.58696 2.34759 12.20409 -0.291722 0.0 0.122028 +Ta 3.46216 2.34759 12.20409 -0.291722 0.0 0.122028 +Ta 4.40748 0.0 10.83871 -0.88891 0.0 0.460491 +Ta 1.52617 2.34759 14.90296 0.134409 0.0 -0.060843 +Ta 0.54424 0.0 16.25507 -0.007639 0.0 -0.054033 +Ta 3.41944 0.0 16.25507 -0.007639 0.0 -0.054033 +Ta 2.53781 2.34759 17.64762 -0.034954 0.0 0.011635 +Ta 5.41302 2.34759 17.64762 -0.034954 0.0 0.011635 +Ta 2.49741 0.0 13.56045 -0.007731 0.0 0.131746 +Ta 5.37262 0.0 13.56045 -0.007731 0.0 0.131746 +Ta 4.40138 2.34759 14.90296 0.134409 0.0 -0.060843 +Ta 1.35347 0.0 18.79091 -0.000588 0.0 0.012548 +Ta 4.22868 0.0 18.79091 -0.000588 0.0 0.012548 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.164602 stress="-11863.390000000001 0.0 -2699.1299999999997 0.0 -8952.85 0.0 -2699.1299999999997 0.0 -224.73000000000002" +Ta 0.9892 0.0 2.67528 0.007638 0.0 0.001035 +Ta 0.00727 2.34759 4.02882 0.030305 0.0 -0.001775 +Ta 2.88247 2.34759 4.02882 0.030305 0.0 -0.001775 +Ta 0.17997 0.0 0.13405 0.029187 0.0 -0.000966 +Ta 3.05517 0.0 0.13405 0.029187 0.0 -0.000966 +Ta 1.87083 2.34759 1.27454 -0.02274 0.0 0.00023 +Ta 4.74604 2.34759 1.27454 -0.02274 0.0 0.00023 +Ta 3.86441 0.0 2.67528 0.007638 0.0 0.001035 +Ta 0.94648 2.34759 6.72231 -0.027764 0.0 -0.000181 +Ta 0.00117 0.0 8.09205 0.529066 0.0 -0.000552 +Ta 2.87637 0.0 8.09205 0.529066 0.0 -0.000552 +Ta 1.91123 0.0 5.3597 -0.091215 0.0 -0.000447 +Ta 4.78644 0.0 5.3597 -0.091215 0.0 -0.000447 +Ta 3.82169 2.34759 6.72231 -0.027764 0.0 -0.000181 +Ta 1.9168 2.34759 9.39558 -0.613631 0.0 -0.000278 +Ta 4.79201 2.34759 9.39558 -0.613631 0.0 -0.000278 +Ta 2.39483 0.0 10.92856 0.685544 0.0 -0.000982 +Ta 1.44952 2.34759 12.2419 -0.636467 0.0 0.000459 +Ta 4.32472 2.34759 12.2419 -0.636467 0.0 0.000459 +Ta 5.27004 0.0 10.92856 0.685544 0.0 -0.000982 +Ta 2.38873 2.34759 14.96563 0.083017 0.0 0.000884 +Ta 1.4068 0.0 16.30385 -0.037081 0.0 0.000794 +Ta 4.282 0.0 16.30385 -0.037081 0.0 0.000794 +Ta 3.40038 2.34759 17.71704 0.037388 0.0 0.000623 +Ta 0.52518 2.34759 17.71704 0.037388 0.0 0.000623 +Ta 3.35997 0.0 13.62371 0.068589 0.0 -0.000292 +Ta 0.48477 0.0 13.62371 0.068589 0.0 -0.000292 +Ta 5.26394 2.34759 14.96563 0.083017 0.0 0.000884 +Ta 2.21604 0.0 18.85233 -0.041835 0.0 0.001449 +Ta 5.09124 0.0 18.85233 -0.041835 0.0 0.001449 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9414.98 0.0 -281.99 0.0 -11857.62 0.0 -281.99 0.0 174.60999999999999" +Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000952 +Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721 +Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721 +Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569 +Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569 +Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292 +Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292 +Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000952 +Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556 +Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187 +Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187 +Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333 +Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333 +Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187 +Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556 +Ta 2.88712 2.34759 12.20409 0.000275 0.0 0.000556 +Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187 +Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721 +Ta 5.71961 0.0 16.25507 -0.00126 0.0 0.000952 +Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000952 +Ta 1.96277 2.34759 17.64762 0.001158 0.0 0.001292 +Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292 +Ta 1.92237 0.0 13.56045 -0.00171 0.0 0.000333 +Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333 +Ta 3.82634 2.34759 14.90296 -0.002425 0.0 0.000721 +Ta 0.77843 0.0 18.79091 -0.003483 0.0 0.001569 +Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.396186 stress="-10475.46 0.0 3307.63 0.0 -12303.68 0.0 3307.63 0.0 -222.97" +Ta 0.9892 0.0 2.7089 -0.03377 0.0 0.000745 +Ta 0.00727 2.34759 4.06352 0.026744 0.0 -0.000861 +Ta 2.88247 2.34759 4.06352 0.026744 0.0 -0.000861 +Ta 0.17997 0.0 0.17306 0.009028 0.0 8.9e-05 +Ta 3.05517 0.0 0.17306 0.009028 0.0 8.9e-05 +Ta 1.87083 2.34759 1.31619 -0.000498 0.0 -6.9e-05 +Ta 4.74604 2.34759 1.31619 -0.000498 0.0 -6.9e-05 +Ta 3.86441 0.0 2.7089 -0.03377 0.0 0.000745 +Ta 0.94648 2.34759 6.76338 -0.065394 0.0 0.000752 +Ta 0.00117 0.0 8.1099 -0.098249 0.0 -0.002005 +Ta 2.87637 0.0 8.1099 -0.098249 0.0 -0.002005 +Ta 1.91123 0.0 5.40302 0.044662 0.0 -0.00054 +Ta 4.78644 0.0 5.40302 0.044662 0.0 -0.00054 +Ta 3.82169 2.34759 6.76338 -0.065394 0.0 0.000752 +Ta 1.9168 2.34759 9.48192 -0.476879 0.0 0.000537 +Ta 4.79201 2.34759 9.48192 -0.476879 0.0 0.000537 +Ta 3.54491 0.0 10.84588 0.484374 0.0 -0.000329 +Ta 2.59961 2.34759 12.23162 0.102585 0.0 0.000934 +Ta 5.47481 2.34759 12.23162 0.102585 0.0 0.000934 +Ta 0.66971 0.0 10.84588 0.484374 0.0 -0.000329 +Ta 3.53881 2.34759 14.91622 -0.038582 0.0 0.000491 +Ta 2.55688 0.0 16.2663 -0.029184 0.0 8.5e-05 +Ta 5.43208 0.0 16.2663 -0.029184 0.0 8.5e-05 +Ta 4.55046 2.34759 17.66134 0.026269 0.0 -0.000704 +Ta 1.67526 2.34759 17.66134 0.026269 0.0 -0.000704 +Ta 4.51005 0.0 13.57023 0.044788 0.0 0.000159 +Ta 1.63485 0.0 13.57023 0.044788 0.0 0.000159 +Ta 0.66361 2.34759 14.91622 -0.038582 0.0 0.000491 +Ta 3.36612 0.0 18.80388 0.004104 0.0 0.000717 +Ta 0.49092 0.0 18.80388 0.004104 0.0 0.000717 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.319406 stress="-11416.52 0.0 -757.17 0.0 -9138.949999999999 0.0 -757.17 0.0 -340.37" +Ta 0.9892 0.0 2.6792 -0.016362 0.0 0.000549 +Ta 0.00727 2.34759 4.0346 0.061621 0.0 0.000282 +Ta 2.88247 2.34759 4.0346 0.061621 0.0 0.000282 +Ta 0.17997 0.0 0.13955 0.017834 0.0 -0.000235 +Ta 3.05517 0.0 0.13955 0.017834 0.0 -0.000235 +Ta 1.87083 2.34759 1.28166 -0.013104 0.0 -5.3e-05 +Ta 4.74604 2.34759 1.28166 -0.013104 0.0 -5.3e-05 +Ta 3.86441 0.0 2.6792 -0.016362 0.0 0.000549 +Ta 0.94648 2.34759 6.7292 -0.109435 0.0 -0.002041 +Ta 0.00117 0.0 8.07884 0.457863 0.0 0.000169 +Ta 2.87637 0.0 8.07884 0.457863 0.0 0.000169 +Ta 1.91123 0.0 5.36942 -0.062934 0.0 -0.000236 +Ta 4.78644 0.0 5.36942 -0.062934 0.0 -0.000236 +Ta 3.82169 2.34759 6.7292 -0.109435 0.0 -0.002041 +Ta 1.9168 2.34759 9.41051 -0.711692 0.0 0.000101 +Ta 4.79201 2.34759 9.41051 -0.711692 0.0 0.000101 +Ta 2.68235 0.0 10.91706 0.761406 0.0 -0.00084 +Ta 1.73705 2.34759 12.25543 -0.48479 0.0 0.001087 +Ta 4.61225 2.34759 12.25543 -0.48479 0.0 0.001087 +Ta 5.55756 0.0 10.91706 0.761406 0.0 -0.00084 +Ta 2.67625 2.34759 14.95587 0.044573 0.0 0.001069 +Ta 1.69432 0.0 16.29727 -0.054726 0.0 0.000221 +Ta 4.56952 0.0 16.29727 -0.054726 0.0 0.000221 +Ta 3.6879 2.34759 17.70919 0.045804 0.0 -0.000493 +Ta 0.8127 2.34759 17.70919 0.045804 0.0 -0.000493 +Ta 3.64749 0.0 13.61175 0.101011 0.0 0.001537 +Ta 0.77229 0.0 13.61175 0.101011 0.0 0.001537 +Ta 5.55146 2.34759 14.95587 0.044573 0.0 0.001069 +Ta 2.50356 0.0 18.84582 -0.037068 0.0 -0.001117 +Ta 5.37876 0.0 18.84582 -0.037068 0.0 -0.001117 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.594794 stress="-11819.76 0.0 1952.92 0.0 -9519.769999999999 0.0 1952.92 0.0 -130.88" +Ta 0.9892 0.0 2.68665 -0.031396 0.0 0.000256 +Ta 0.00727 2.34759 4.04268 0.07751 0.0 -0.000764 +Ta 2.88247 2.34759 4.04268 0.07751 0.0 -0.000764 +Ta 0.17997 0.0 0.14906 0.014641 0.0 -0.00412 +Ta 3.05517 0.0 0.14906 0.014641 0.0 -0.00412 +Ta 1.87083 2.34759 1.29212 -0.010131 0.0 -0.002448 +Ta 4.74604 2.34759 1.29212 -0.010131 0.0 -0.002448 +Ta 3.86441 0.0 2.68665 -0.031396 0.0 0.000256 +Ta 0.94648 2.34759 6.73839 -0.134831 0.0 0.001428 +Ta 0.00117 0.0 8.07155 0.239952 0.0 0.002962 +Ta 2.87637 0.0 8.07155 0.239952 0.0 0.002962 +Ta 1.91123 0.0 5.38052 -0.030029 0.0 -0.000509 +Ta 4.78644 0.0 5.38052 -0.030029 0.0 -0.000509 +Ta 3.82169 2.34759 6.73839 -0.134831 0.0 0.001428 +Ta 1.9168 2.34759 9.43202 -0.708973 0.0 0.000446 +Ta 4.79201 2.34759 9.43202 -0.708973 0.0 0.000446 +Ta 2.96987 0.0 10.89606 0.708813 0.0 0.000528 +Ta 2.02457 2.34759 12.26428 -0.203649 0.0 0.002064 +Ta 4.89977 2.34759 12.26428 -0.203649 0.0 0.002064 +Ta 0.09467 0.0 10.89606 0.708813 0.0 0.000528 +Ta 2.96377 2.34759 14.9433 0.014742 0.0 -0.000587 +Ta 1.98184 0.0 16.28932 -0.077212 0.0 0.001835 +Ta 4.85704 0.0 16.28932 -0.077212 0.0 0.001835 +Ta 3.97542 2.34759 17.69607 0.052551 0.0 -9.3e-05 +Ta 1.10022 2.34759 17.69607 0.052551 0.0 -9.3e-05 +Ta 3.93501 0.0 13.59778 0.097817 0.0 0.000127 +Ta 1.05981 0.0 13.59778 0.097817 0.0 0.000127 +Ta 0.08857 2.34759 14.9433 0.014742 0.0 -0.000587 +Ta 2.79108 0.0 18.83554 -0.009805 0.0 -0.001124 +Ta 5.66629 0.0 18.83554 -0.009805 0.0 -0.001124 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.98566 stress="-11481.859999999999 0.0 3919.02 0.0 -10708.259999999998 0.0 3919.02 0.0 -234.91" +Ta 0.9892 0.0 2.69672 -0.042372 0.0 -0.001938 +Ta 0.00727 2.34759 4.05296 0.05908 0.0 0.000592 +Ta 2.88247 2.34759 4.05296 0.05908 0.0 0.000592 +Ta 0.17997 0.0 0.16008 0.012695 0.0 0.000742 +Ta 3.05517 0.0 0.16008 0.012695 0.0 0.000742 +Ta 1.87083 2.34759 1.30375 -0.006266 0.0 -0.00108 +Ta 4.74604 2.34759 1.30375 -0.006266 0.0 -0.00108 +Ta 3.86441 0.0 2.69672 -0.042372 0.0 -0.001938 +Ta 0.94648 2.34759 6.75108 -0.115544 0.0 0.001071 +Ta 0.00117 0.0 8.08344 0.015442 0.0 7e-06 +Ta 2.87637 0.0 8.08344 0.015442 0.0 7e-06 +Ta 1.91123 0.0 5.39189 0.017023 0.0 -0.000768 +Ta 4.78644 0.0 5.39189 0.017023 0.0 -0.000768 +Ta 3.82169 2.34759 6.75108 -0.115544 0.0 0.001071 +Ta 1.9168 2.34759 9.45911 -0.69384 0.0 0.000691 +Ta 4.79201 2.34759 9.45911 -0.69384 0.0 0.000691 +Ta 3.25739 0.0 10.86943 0.687279 0.0 -0.000892 +Ta 2.31209 2.34759 12.25603 0.025406 0.0 0.001977 +Ta 5.18729 2.34759 12.25603 0.025406 0.0 0.001977 +Ta 0.38219 0.0 10.86943 0.687279 0.0 -0.000892 +Ta 3.25129 2.34759 14.92962 -0.021568 0.0 -0.000155 +Ta 2.26936 0.0 16.27869 -0.069625 0.0 6e-05 +Ta 5.14456 0.0 16.27869 -0.069625 0.0 6e-05 +Ta 4.26294 2.34759 17.67903 0.042589 0.0 -0.000517 +Ta 1.38774 2.34759 17.67903 0.042589 0.0 -0.000517 +Ta 4.22253 0.0 13.58337 0.088627 0.0 -0.000326 +Ta 1.34733 0.0 13.58337 0.088627 0.0 -0.000326 +Ta 0.37609 2.34759 14.92962 -0.021568 0.0 -0.000155 +Ta 3.0786 0.0 18.82016 0.001073 0.0 0.000537 +Ta 0.2034 0.0 18.82016 0.001073 0.0 0.000537 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.383994 stress="-14034.28 0.0 -4327.110000000001 0.0 -7778.13 0.0 -4327.110000000001 0.0 -145.71" +Ta 0.9892 0.0 2.68561 0.041017 0.0 -0.001969 +Ta 0.00727 2.34759 4.03469 0.0126 0.0 -0.000764 +Ta 2.88247 2.34759 4.03469 0.0126 0.0 -0.000764 +Ta 0.17997 0.0 0.14398 0.044685 0.0 -0.000337 +Ta 3.05517 0.0 0.14398 0.044685 0.0 -0.000337 +Ta 1.87083 2.34759 1.28198 -0.034873 0.0 -0.000989 +Ta 4.74604 2.34759 1.28198 -0.034873 0.0 -0.000989 +Ta 3.86441 0.0 2.68561 0.041017 0.0 -0.001969 +Ta 0.94648 2.34759 6.72523 0.015472 0.0 9.3e-05 +Ta 0.00117 0.0 8.09686 0.374311 0.0 -0.000718 +Ta 2.87637 0.0 8.09686 0.374311 0.0 -0.000718 +Ta 1.91123 0.0 5.37077 -0.13875 0.0 0.000234 +Ta 4.78644 0.0 5.37077 -0.13875 0.0 0.000234 +Ta 3.82169 2.34759 6.72523 0.015472 0.0 9.3e-05 +Ta 1.9168 2.34759 9.42312 0.226851 0.0 -0.000505 +Ta 4.79201 2.34759 9.42312 0.226851 0.0 -0.000505 +Ta 1.81979 0.0 10.90137 -0.264136 0.0 0.001111 +Ta 0.87448 2.34759 12.24514 -0.397596 0.0 -1.3e-05 +Ta 3.74968 2.34759 12.24514 -0.397596 0.0 -1.3e-05 +Ta 4.695 0.0 10.90137 -0.264136 0.0 0.001111 +Ta 1.81369 2.34759 14.95092 0.137584 0.0 0.001218 +Ta 0.83176 0.0 16.29656 -0.006289 0.0 -0.001428 +Ta 3.70696 0.0 16.29656 -0.006289 0.0 -0.001428 +Ta 2.82533 2.34759 17.69976 -0.018746 0.0 0.000228 +Ta 5.70054 2.34759 17.69976 -0.018746 0.0 0.000228 +Ta 2.78493 0.0 13.62057 0.025174 0.0 0.001582 +Ta 5.66014 0.0 13.62057 0.025174 0.0 0.001582 +Ta 4.6889 2.34759 14.95092 0.137584 0.0 0.001218 +Ta 1.64099 0.0 18.83881 -0.017303 0.0 0.002258 +Ta 4.5162 0.0 18.83881 -0.017303 0.0 0.002258 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.582564 stress="-9591.91 0.0 -296.03000000000003 0.0 -12027.84 0.0 -296.03000000000003 0.0 -17.44" +Ta 0.9892 0.0 2.72001 0.001297 0.0 -0.000868 +Ta 0.00727 2.34759 4.07221 0.002338 0.0 -0.000918 +Ta 2.88247 2.34759 4.07221 0.002338 0.0 -0.000918 +Ta 0.17997 0.0 0.18416 0.004037 0.0 -0.001343 +Ta 3.05517 0.0 0.18416 0.004037 0.0 -0.001343 +Ta 1.87083 2.34759 1.32742 -0.00151 0.0 -0.00104 +Ta 4.74604 2.34759 1.32742 -0.00151 0.0 -0.00104 +Ta 3.86441 0.0 2.72001 0.001297 0.0 -0.000868 +Ta 0.94648 2.34759 6.77122 -0.000493 0.0 -5.2e-05 +Ta 0.00117 0.0 8.13674 0.002006 0.0 -0.000634 +Ta 2.87637 0.0 8.13674 0.002006 0.0 -0.000634 +Ta 1.91123 0.0 5.41485 0.001966 0.0 -0.001189 +Ta 4.78644 0.0 5.41485 0.001966 0.0 -0.001189 +Ta 3.82169 2.34759 6.77122 -0.000493 0.0 -5.2e-05 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 3.83244 0.0 10.83867 -0.002006 0.0 0.000634 +Ta 2.88713 2.34759 12.2042 0.000493 0.0 5.2e-05 +Ta 0.01192 2.34759 12.2042 0.000493 0.0 5.2e-05 +Ta 0.95723 0.0 10.83867 -0.002006 0.0 0.000634 +Ta 3.82633 2.34759 14.90314 -0.002338 0.0 0.000918 +Ta 2.8444 0.0 16.25536 -0.001297 0.0 0.000868 +Ta 5.7196 0.0 16.25536 -0.001297 0.0 0.000868 +Ta 4.83798 2.34759 17.64796 0.00151 0.0 0.00104 +Ta 1.96278 2.34759 17.64796 0.00151 0.0 0.00104 +Ta 4.79758 0.0 13.56049 -0.001966 0.0 0.001189 +Ta 1.92238 0.0 13.56049 -0.001966 0.0 0.001189 +Ta 0.95113 2.34759 14.90314 -0.002338 0.0 0.000918 +Ta 3.65364 0.0 18.79124 -0.004037 0.0 0.001343 +Ta 0.77844 0.0 18.79124 -0.004037 0.0 0.001343 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.452139 stress="-8486.44 0.0 2195.0699999999997 0.0 -6268.24 0.0 2195.0699999999997 0.0 6817.8099999999995" +Ta 0.9892 0.0 2.7203 -0.023223 0.0 0.001016 +Ta 0.00727 2.34759 4.07239 0.069003 0.0 0.068642 +Ta 2.88247 2.34759 4.07239 0.069003 0.0 0.068642 +Ta 0.17997 0.0 0.18449 0.005805 0.0 -0.024588 +Ta 3.05517 0.0 0.18449 0.005805 0.0 -0.024588 +Ta 1.87083 2.34759 1.32776 -0.003386 0.0 0.004796 +Ta 4.74604 2.34759 1.32776 -0.003386 0.0 0.004796 +Ta 3.86441 0.0 2.7203 -0.023223 0.0 0.001016 +Ta 0.94648 2.34759 6.77133 -0.15941 0.0 0.086585 +Ta 0.00117 0.0 8.1367 0.254346 0.0 -0.687398 +Ta 2.87637 0.0 8.1367 0.254346 0.0 -0.687398 +Ta 1.91123 0.0 5.41489 -0.007273 0.0 0.083064 +Ta 4.78644 0.0 5.41489 -0.007273 0.0 0.083064 +Ta 3.82169 2.34759 6.77133 -0.15941 0.0 0.086585 +Ta 1.9168 2.34759 9.48769 -0.854831 0.0 -0.81341 +Ta 4.79201 2.34759 9.48769 -0.854831 0.0 -0.81341 +Ta 2.96987 0.0 10.83871 0.856404 0.0 0.869919 +Ta 2.02457 2.34759 12.20409 -0.204616 0.0 0.570902 +Ta 4.89977 2.34759 12.20409 -0.204616 0.0 0.570902 +Ta 0.09467 0.0 10.83871 0.856404 0.0 0.869919 +Ta 2.96377 2.34759 14.90296 -0.014831 0.0 -0.080565 +Ta 1.98184 0.0 16.25507 -0.069492 0.0 -0.116436 +Ta 4.85704 0.0 16.25507 -0.069492 0.0 -0.116436 +Ta 3.97542 2.34759 17.64762 0.035331 0.0 0.046498 +Ta 1.10022 2.34759 17.64762 0.035331 0.0 0.046498 +Ta 3.93501 0.0 13.56045 0.105163 0.0 -0.067164 +Ta 1.05981 0.0 13.56045 0.105163 0.0 -0.067164 +Ta 0.08857 2.34759 14.90296 -0.014831 0.0 -0.080565 +Ta 2.79108 0.0 18.79091 0.011012 0.0 0.058138 +Ta 5.66629 0.0 18.79091 0.011012 0.0 0.058138 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.593523 stress="-9415.82 0.0 -282.14 0.0 -11858.18 0.0 -282.14 0.0 174.85" +Ta 0.9892 0.0 2.7203 0.00126 0.0 -0.000951 +Ta 0.00727 2.34759 4.07239 0.002425 0.0 -0.000721 +Ta 2.88247 2.34759 4.07239 0.002425 0.0 -0.000721 +Ta 0.17997 0.0 0.18449 0.003483 0.0 -0.001569 +Ta 3.05517 0.0 0.18449 0.003483 0.0 -0.001569 +Ta 1.87083 2.34759 1.32776 -0.001158 0.0 -0.001292 +Ta 4.74604 2.34759 1.32776 -0.001158 0.0 -0.001292 +Ta 3.86441 0.0 2.7203 0.00126 0.0 -0.000951 +Ta 0.94648 2.34759 6.77133 -0.000275 0.0 -0.000556 +Ta 0.00117 0.0 8.1367 0.001745 0.0 0.000187 +Ta 2.87637 0.0 8.1367 0.001745 0.0 0.000187 +Ta 1.91123 0.0 5.41489 0.00171 0.0 -0.000333 +Ta 4.78644 0.0 5.41489 0.00171 0.0 -0.000333 +Ta 3.82169 2.34759 6.77133 -0.000275 0.0 -0.000556 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 3.83244 0.0 10.83871 -0.001745 0.0 -0.000187 +Ta 2.88713 2.34759 12.20409 0.000275 0.0 0.000556 +Ta 0.01192 2.34759 12.20409 0.000275 0.0 0.000556 +Ta 0.95723 0.0 10.83871 -0.001745 0.0 -0.000187 +Ta 3.82633 2.34759 14.90296 -0.002425 0.0 0.000721 +Ta 2.8444 0.0 16.25507 -0.00126 0.0 0.000951 +Ta 5.7196 0.0 16.25507 -0.00126 0.0 0.000951 +Ta 4.83798 2.34759 17.64762 0.001158 0.0 0.001292 +Ta 1.96278 2.34759 17.64762 0.001158 0.0 0.001292 +Ta 4.79758 0.0 13.56045 -0.00171 0.0 0.000333 +Ta 1.92238 0.0 13.56045 -0.00171 0.0 0.000333 +Ta 0.95113 2.34759 14.90296 -0.002425 0.0 0.000721 +Ta 3.65364 0.0 18.79091 -0.003483 0.0 0.001569 +Ta 0.77844 0.0 18.79091 -0.003483 0.0 0.001569 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.281949 stress="-11560.39 0.0 -4653.08 0.0 -2434.16 0.0 -4653.08 0.0 6566.94" +Ta 0.9892 0.0 2.7203 0.050194 0.0 0.096189 +Ta 0.00727 2.34759 4.07239 0.024666 0.0 0.022454 +Ta 2.88247 2.34759 4.07239 0.024666 0.0 0.022454 +Ta 0.17997 0.0 0.18449 0.022221 0.0 -0.035876 +Ta 3.05517 0.0 0.18449 0.022221 0.0 -0.035876 +Ta 1.87083 2.34759 1.32776 -0.018007 0.0 -0.028654 +Ta 4.74604 2.34759 1.32776 -0.018007 0.0 -0.028654 +Ta 3.86441 0.0 2.7203 0.050194 0.0 0.096189 +Ta 0.94648 2.34759 6.77133 0.035097 0.0 -0.05687 +Ta 0.00117 0.0 8.1367 0.39639 0.0 -0.242712 +Ta 2.87637 0.0 8.1367 0.39639 0.0 -0.242712 +Ta 1.91123 0.0 5.41489 -0.174932 0.0 -0.025096 +Ta 4.78644 0.0 5.41489 -0.174932 0.0 -0.025096 +Ta 3.82169 2.34759 6.77133 0.035097 0.0 -0.05687 +Ta 1.9168 2.34759 9.48769 0.314196 0.0 -0.724221 +Ta 4.79201 2.34759 9.48769 0.314196 0.0 -0.724221 +Ta 1.81979 0.0 10.83871 -0.356224 0.0 0.668088 +Ta 0.87448 2.34759 12.20409 -0.414394 0.0 0.224563 +Ta 3.74968 2.34759 12.20409 -0.414394 0.0 0.224563 +Ta 4.695 0.0 10.83871 -0.356224 0.0 0.668088 +Ta 1.81369 2.34759 14.90296 0.168267 0.0 -0.014012 +Ta 0.83176 0.0 16.25507 -0.017608 0.0 -0.08784 +Ta 3.70696 0.0 16.25507 -0.017608 0.0 -0.08784 +Ta 2.82533 2.34759 17.64762 -0.037555 0.0 0.00518 +Ta 5.70054 2.34759 17.64762 -0.037555 0.0 0.00518 +Ta 2.78493 0.0 13.56045 0.011122 0.0 0.171223 +Ta 5.66014 0.0 13.56045 0.011122 0.0 0.171223 +Ta 4.6889 2.34759 14.90296 0.168267 0.0 -0.014012 +Ta 1.64099 0.0 18.79091 -0.003433 0.0 0.027583 +Ta 4.5162 0.0 18.79091 -0.003433 0.0 0.027583 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.928661 stress="-9145.630000000001 0.0 4495.89 0.0 -8704.09 0.0 4495.89 0.0 4121.84" +Ta 0.9892 0.0 2.7203 -0.037192 0.0 -0.008535 +Ta 0.00727 2.34759 4.07239 0.046799 0.0 0.059571 +Ta 2.88247 2.34759 4.07239 0.046799 0.0 0.059571 +Ta 0.17997 0.0 0.18449 0.009422 0.0 -0.012097 +Ta 3.05517 0.0 0.18449 0.009422 0.0 -0.012097 +Ta 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13.56045 0.107399 0.0 -0.061704 +Ta 1.34733 0.0 13.56045 0.107399 0.0 -0.061704 +Ta 0.37609 2.34759 14.90296 -0.059966 0.0 -0.070617 +Ta 3.0786 0.0 18.79091 0.01278 0.0 0.037448 +Ta 0.2034 0.0 18.79091 0.01278 0.0 0.037448 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.111657 stress="-8100.32 0.0 -1129.41 0.0 -4564.69 0.0 -1129.41 0.0 8777.64" +Ta 0.9892 0.0 2.7203 -0.002999 0.0 0.02667 +Ta 0.00727 2.34759 4.07239 0.054882 0.0 0.061699 +Ta 2.88247 2.34759 4.07239 0.054882 0.0 0.061699 +Ta 0.17997 0.0 0.18449 -0.00101 0.0 -0.031388 +Ta 3.05517 0.0 0.18449 -0.00101 0.0 -0.031388 +Ta 1.87083 2.34759 1.32776 0.002281 0.0 -0.002797 +Ta 4.74604 2.34759 1.32776 0.002281 0.0 -0.002797 +Ta 3.86441 0.0 2.7203 -0.002999 0.0 0.02667 +Ta 0.94648 2.34759 6.77133 -0.115569 0.0 0.063165 +Ta 0.00117 0.0 8.1367 0.538925 0.0 -0.581219 +Ta 2.87637 0.0 8.1367 0.538925 0.0 -0.581219 +Ta 1.91123 0.0 5.41489 -0.062838 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.367123 stress="-9925.11 0.0 -4252.58 0.0 -9690.35 0.0 -4252.58 0.0 528.8000000000001" +Ta 0.9892 0.0 2.7203 0.036893 0.0 0.011121 +Ta 0.00727 2.34759 4.07239 0.003739 0.0 -0.008403 +Ta 2.88247 2.34759 4.07239 0.003739 0.0 -0.008403 +Ta 0.17997 0.0 0.18449 0.001677 0.0 -0.008529 +Ta 3.05517 0.0 0.18449 0.001677 0.0 -0.008529 +Ta 1.87083 2.34759 1.32776 -0.006125 0.0 -0.007305 +Ta 4.74604 2.34759 1.32776 -0.006125 0.0 -0.007305 +Ta 3.86441 0.0 2.7203 0.036893 0.0 0.011121 +Ta 0.94648 2.34759 6.77133 0.047105 0.0 -0.045187 +Ta 0.00117 0.0 8.1367 0.149771 0.0 0.043481 +Ta 2.87637 0.0 8.1367 0.149771 0.0 0.043481 +Ta 1.91123 0.0 5.41489 -0.082659 0.0 0.037224 +Ta 4.78644 0.0 5.41489 -0.082659 0.0 0.037224 +Ta 3.82169 2.34759 6.77133 0.047105 0.0 -0.045187 +Ta 1.9168 2.34759 9.48769 0.609504 0.0 -0.160261 +Ta 4.79201 2.34759 9.48769 0.609504 0.0 -0.160261 +Ta 1.24475 0.0 10.83871 -0.628777 0.0 0.151816 +Ta 0.29944 2.34759 12.20409 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0.0 0.18409 0.004062 0.0 -0.001188 +Ta 3.05517 0.0 0.18409 0.004062 0.0 -0.001188 +Ta 1.87083 2.34759 1.32736 -0.001515 0.0 -0.001063 +Ta 4.74604 2.34759 1.32736 -0.001515 0.0 -0.001063 +Ta 3.86441 0.0 2.71997 0.001254 0.0 -0.000998 +Ta 0.94648 2.34759 6.77121 -0.000474 0.0 -0.000276 +Ta 0.00117 0.0 8.13671 0.001992 0.0 -0.000431 +Ta 2.87637 0.0 8.13671 0.001992 0.0 -0.000431 +Ta 1.91123 0.0 5.41479 0.001951 0.0 -0.000915 +Ta 4.78644 0.0 5.41479 0.001951 0.0 -0.000915 +Ta 3.82169 2.34759 6.77121 -0.000474 0.0 -0.000276 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 0.95723 0.0 10.8387 -0.001992 0.0 0.000431 +Ta 0.01192 2.34759 12.20421 0.000474 0.0 0.000276 +Ta 2.88712 2.34759 12.20421 0.000474 0.0 0.000276 +Ta 3.83244 0.0 10.8387 -0.001992 0.0 0.000431 +Ta 0.95113 2.34759 14.90319 -0.002375 0.0 0.000846 +Ta 5.71961 0.0 16.2554 -0.001254 0.0 0.000998 +Ta 2.8444 0.0 16.2554 -0.001254 0.0 0.000998 +Ta 1.96277 2.34759 17.64802 0.001515 0.0 0.001063 +Ta 4.83798 2.34759 17.64802 0.001515 0.0 0.001063 +Ta 1.92237 0.0 13.56055 -0.001951 0.0 0.000915 +Ta 4.79758 0.0 13.56055 -0.001951 0.0 0.000915 +Ta 3.82634 2.34759 14.90319 -0.002375 0.0 0.000846 +Ta 0.77843 0.0 18.79131 -0.004062 0.0 0.001188 +Ta 3.65364 0.0 18.79131 -0.004062 0.0 0.001188 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.91356 stress="-9331.87 0.0 -3483.6 0.0 -3070.65 0.0 -3483.6 0.0 10023.91" +Ta 0.9892 0.0 2.7203 0.020761 0.0 0.069829 +Ta 0.00727 2.34759 4.07239 0.031416 0.0 0.042888 +Ta 2.88247 2.34759 4.07239 0.031416 0.0 0.042888 +Ta 0.17997 0.0 0.18449 0.008231 0.0 -0.040672 +Ta 3.05517 0.0 0.18449 0.008231 0.0 -0.040672 +Ta 1.87083 2.34759 1.32776 -0.006968 0.0 -0.013357 +Ta 4.74604 2.34759 1.32776 -0.006968 0.0 -0.013357 +Ta 3.86441 0.0 2.7203 0.020761 0.0 0.069829 +Ta 0.94648 2.34759 6.77133 -0.012614 0.0 0.0322 +Ta 0.00117 0.0 8.1367 0.6286 0.0 -0.362527 +Ta 2.87637 0.0 8.1367 0.6286 0.0 -0.362527 +Ta 1.91123 0.0 5.41489 -0.117602 0.0 -0.047411 +Ta 4.78644 0.0 5.41489 -0.117602 0.0 -0.047411 +Ta 3.82169 2.34759 6.77133 -0.012614 0.0 0.0322 +Ta 1.9168 2.34759 9.48769 -0.731669 0.0 -1.341165 +Ta 4.79201 2.34759 9.48769 -0.731669 0.0 -1.341165 +Ta 2.39483 0.0 10.83871 0.796655 0.0 1.335154 +Ta 1.44952 2.34759 12.20409 -0.719661 0.0 0.218469 +Ta 4.32472 2.34759 12.20409 -0.719661 0.0 0.218469 +Ta 5.27004 0.0 10.83871 0.796655 0.0 1.335154 +Ta 2.38873 2.34759 14.90296 0.115505 0.0 0.057838 +Ta 1.4068 0.0 16.25507 -0.048364 0.0 -0.136512 +Ta 4.282 0.0 16.25507 -0.048364 0.0 -0.136512 +Ta 3.40038 2.34759 17.64762 0.008342 0.0 0.049918 +Ta 0.52518 2.34759 17.64762 0.008342 0.0 0.049918 +Ta 3.35997 0.0 13.56045 0.043395 0.0 0.085984 +Ta 0.48477 0.0 13.56045 0.043395 0.0 0.085984 +Ta 5.26394 2.34759 14.90296 0.115505 0.0 0.057838 +Ta 2.21604 0.0 18.79091 -0.016029 0.0 0.049364 +Ta 5.09124 0.0 18.79091 -0.016029 0.0 0.049364 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.836703 stress="-13121.27 0.0 -5634.91 0.0 -8850.33 0.0 -5634.91 0.0 -251.82" +Ta 0.9892 0.0 2.69946 0.050014 0.0 0.000282 +Ta 0.00727 2.34759 4.05025 0.000899 0.0 -0.000628 +Ta 2.88247 2.34759 4.05025 0.000899 0.0 -0.000628 +Ta 0.17997 0.0 0.16024 0.025286 0.0 -0.000329 +Ta 3.05517 0.0 0.16024 0.025286 0.0 -0.000329 +Ta 1.87083 2.34759 1.30033 -0.022784 0.0 0.0001 +Ta 4.74604 2.34759 1.30033 -0.022784 0.0 0.0001 +Ta 3.86441 0.0 2.69946 0.050014 0.0 0.000282 +Ta 0.94648 2.34759 6.74132 0.018982 0.0 0.000803 +Ta 0.00117 0.0 8.1136 0.294678 0.0 -7e-05 +Ta 2.87637 0.0 8.1136 0.294678 0.0 -7e-05 +Ta 1.91123 0.0 5.39201 -0.117735 0.0 -0.000184 +Ta 4.78644 0.0 5.39201 -0.117735 0.0 -0.000184 +Ta 3.82169 2.34759 6.74132 0.018982 0.0 0.000803 +Ta 1.9168 2.34759 9.44202 0.717113 0.0 3.7e-05 +Ta 4.79201 2.34759 9.44202 0.717113 0.0 3.7e-05 +Ta 1.53227 0.0 10.88381 -0.754498 0.0 3.7e-05 +Ta 0.58696 2.34759 12.229 -0.304417 0.0 -0.000673 +Ta 3.46216 2.34759 12.229 -0.304417 0.0 -0.000673 +Ta 4.40748 0.0 10.88381 -0.754498 0.0 3.7e-05 +Ta 1.52617 2.34759 14.92821 0.111991 0.0 0.000677 +Ta 0.54424 0.0 16.27854 0.000794 0.0 -0.00097 +Ta 3.41944 0.0 16.27854 0.000794 0.0 -0.00097 +Ta 2.53781 2.34759 17.67931 -0.020042 0.0 -0.001378 +Ta 5.41302 2.34759 17.67931 -0.020042 0.0 -0.001378 +Ta 2.49741 0.0 13.59913 0.010142 0.0 0.001166 +Ta 5.37262 0.0 13.59913 0.010142 0.0 0.001166 +Ta 4.40138 2.34759 14.92821 0.111991 0.0 0.000677 +Ta 1.35347 0.0 18.81813 -0.010421 0.0 0.001129 +Ta 4.22868 0.0 18.81813 -0.010421 0.0 0.001129 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-344.984307 stress="-10564.03 0.0 -4829.4 0.0 -2612.55 0.0 -4829.4 0.0 9464.02" +Ta 0.9892 0.0 2.7203 0.037412 0.0 0.099042 +Ta 0.00727 2.34759 4.07239 0.028536 0.0 0.023468 +Ta 2.88247 2.34759 4.07239 0.028536 0.0 0.023468 +Ta 0.17997 0.0 0.18449 0.023555 0.0 -0.042618 +Ta 3.05517 0.0 0.18449 0.023555 0.0 -0.042618 +Ta 1.87083 2.34759 1.32776 -0.016108 0.0 -0.021017 +Ta 4.74604 2.34759 1.32776 -0.016108 0.0 -0.021017 +Ta 3.86441 0.0 2.7203 0.037412 0.0 0.099042 +Ta 0.94648 2.34759 6.77133 0.046477 0.0 0.002765 +Ta 0.00117 0.0 8.1367 0.514609 0.0 -0.283847 +Ta 2.87637 0.0 8.1367 0.514609 0.0 -0.283847 +Ta 1.91123 0.0 5.41489 -0.163272 0.0 -0.078622 +Ta 4.78644 0.0 5.41489 -0.163272 0.0 -0.078622 +Ta 3.82169 2.34759 6.77133 0.046477 0.0 0.002765 +Ta 1.9168 2.34759 9.48769 -0.094634 0.0 -1.114901 +Ta 4.79201 2.34759 9.48769 -0.094634 0.0 -1.114901 +Ta 2.10731 0.0 10.83871 0.096153 0.0 1.054366 +Ta 1.162 2.34759 12.20409 -0.593943 0.0 0.202897 +Ta 4.0372 2.34759 12.20409 -0.593943 0.0 0.202897 +Ta 4.98252 0.0 10.83871 0.096153 0.0 1.054366 +Ta 2.10121 2.34759 14.90296 0.169155 0.0 0.056551 +Ta 1.11928 0.0 16.25507 -0.031734 0.0 -0.113985 +Ta 3.99448 0.0 16.25507 -0.031734 0.0 -0.113985 +Ta 3.11285 2.34759 17.64762 -0.01565 0.0 0.02811 +Ta 0.23765 2.34759 17.64762 -0.01565 0.0 0.02811 +Ta 3.07245 0.0 13.56045 0.006275 0.0 0.144107 +Ta 0.19725 0.0 13.56045 0.006275 0.0 0.144107 +Ta 4.97642 2.34759 14.90296 0.169155 0.0 0.056551 +Ta 1.92851 0.0 18.79091 -0.00683 0.0 0.043685 +Ta 4.80372 0.0 18.79091 -0.00683 0.0 0.043685 +30 +Lattice = "5.75041007996 0.0 0.0 0.0 4.69518995285 0.0 0.0 0.0 39.8400001526" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.393931 stress="-9438.37 0.0 3529.1 0.0 -11318.58 0.0 3529.1 0.0 1838.01" +Ta 0.9892 0.0 2.7203 -0.028288 0.0 -0.004272 +Ta 0.00727 2.34759 4.07239 0.01665 0.0 0.029245 +Ta 2.88247 2.34759 4.07239 0.01665 0.0 0.029245 +Ta 0.17997 0.0 0.18449 0.006746 0.0 -0.001633 +Ta 3.05517 0.0 0.18449 0.006746 0.0 -0.001633 +Ta 1.87083 2.34759 1.32776 -0.000473 0.0 -3e-05 +Ta 4.74604 2.34759 1.32776 -0.000473 0.0 -3e-05 +Ta 3.86441 0.0 2.7203 -0.028288 0.0 -0.004272 +Ta 0.94648 2.34759 6.77133 -0.081349 0.0 0.034571 +Ta 0.00117 0.0 8.1367 -0.101274 0.0 -0.252924 +Ta 2.87637 0.0 8.1367 -0.101274 0.0 -0.252924 +Ta 1.91123 0.0 5.41489 0.063888 0.0 0.002877 +Ta 4.78644 0.0 5.41489 0.063888 0.0 0.002877 +Ta 3.82169 2.34759 6.77133 -0.081349 0.0 0.034571 +Ta 1.9168 2.34759 9.48769 -0.523826 0.0 -0.065241 +Ta 4.79201 2.34759 9.48769 -0.523826 0.0 -0.065241 +Ta 3.54491 0.0 10.83871 0.531471 0.0 0.075625 +Ta 2.59961 2.34759 12.20409 0.108678 0.0 0.237898 +Ta 5.47481 2.34759 12.20409 0.108678 0.0 0.237898 +Ta 0.66971 0.0 10.83871 0.531471 0.0 0.075625 +Ta 3.53881 2.34759 14.90296 -0.061771 0.0 -0.016484 +Ta 2.55688 0.0 16.25507 -0.022115 0.0 -0.025346 +Ta 5.43208 0.0 16.25507 -0.022115 0.0 -0.025346 +Ta 4.55046 2.34759 17.64762 0.021554 0.0 0.004745 +Ta 1.67526 2.34759 17.64762 0.021554 0.0 0.004745 +Ta 4.51005 0.0 13.56045 0.060372 0.0 -0.032886 +Ta 1.63485 0.0 13.56045 0.060372 0.0 -0.032886 +Ta 0.66361 2.34759 14.90296 -0.061771 0.0 -0.016484 +Ta 3.36612 0.0 18.79091 0.009737 0.0 0.013855 +Ta 0.49092 0.0 18.79091 0.009737 0.0 0.013855 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz b/examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz new file mode 100644 index 0000000000..1bf7814567 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Liquid.xyz @@ -0,0 +1,306 @@ +100 +Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1105.601723 stress="41522.36 -10028.6 5843.19 -10028.6 44080.57 10402.62 5843.19 10402.62 34745.600000000006" +Ta 0.43107 3.74888 0.07776 -0.335192 0.399751 2.053897 +Ta 1.60366 2.09108 2.35693 -3.868362 -1.228623 -1.515572 +Ta 4.15329 1.55338 2.45739 1.505017 -0.176525 -0.218711 +Ta 2.64801 1.89114 12.39607 0.25781 1.51672 2.137521 +Ta 7.24215 1.70209 1.79979 -0.11292 -2.198189 -0.337499 +Ta 10.95446 2.67458 1.59213 -0.965217 -1.195646 -0.253554 +Ta 9.27673 0.87789 3.43116 1.643765 0.347467 -1.593945 +Ta 2.03607 6.61594 1.61137 2.535752 0.592029 1.82052 +Ta 5.49317 3.20146 0.58262 -0.862046 0.984883 -1.598913 +Ta 3.04231 4.31908 2.00353 0.620511 -1.092947 -1.508929 +Ta 4.95339 6.14708 0.65118 -1.365205 -2.865106 2.363303 +Ta 7.52643 4.18623 2.31722 0.746021 1.167867 -1.110257 +Ta 12.27295 5.1198 2.52809 0.765074 0.812857 1.098129 +Ta 9.25719 7.32072 1.58199 0.215508 0.987987 1.690552 +Ta 10.53635 5.29937 0.6285 -0.28915 -1.601915 -1.639854 +Ta 1.90384 9.1638 3.00286 0.22302 2.303078 2.48401 +Ta 3.80372 8.76382 0.84403 -1.139535 0.518969 0.980714 +Ta 6.20544 8.3316 1.50988 2.193636 0.909931 -1.013726 +Ta 8.06784 5.83681 12.25104 -1.350407 0.626007 -0.379155 +Ta 0.31897 6.90336 0.10643 -5.3666 -0.250563 -1.141097 +Ta 11.55436 9.51362 3.34931 0.547949 -2.202531 -1.917224 +Ta 10.78092 9.16961 0.43619 2.93789 -2.957858 -2.910142 +Ta 1.24862 9.5832 0.57435 -1.713064 -0.323209 -1.423673 +Ta 5.81406 11.77176 1.54406 1.638754 0.219842 1.61986 +Ta 10.13103 11.22875 1.38321 -1.800705 4.539384 2.649159 +Ta 0.34899 0.35649 6.1042 -1.407332 -2.793672 0.622672 +Ta 2.3232 1.67801 4.77877 -0.05644 2.09227 -0.734316 +Ta 7.49734 2.52339 4.64715 -2.007496 -0.115682 0.14042 +Ta 9.77964 2.17772 5.83529 3.713057 -1.608783 0.411426 +Ta 12.08877 2.91076 4.07847 -1.520526 -1.704707 -0.587973 +Ta 1.76078 4.6877 4.47668 1.413545 -7.499735 -1.858957 +Ta 4.98999 4.11433 3.79876 0.289553 -1.316969 -0.292034 +Ta 6.76353 5.11499 5.45587 -3.138755 0.635253 -4.508867 +Ta 8.18843 6.66761 6.69958 1.823722 2.515733 1.945463 +Ta 9.26522 5.32398 3.90117 2.522311 -2.914637 0.434012 +Ta 11.70087 5.41848 5.49634 -0.91363 0.599933 0.511554 +Ta 1.65165 6.89091 4.56552 -4.64308 7.078545 2.907672 +Ta 3.88906 7.3482 3.69272 4.376913 -1.607122 -3.387251 +Ta 3.78056 9.22669 5.62637 -1.173755 -0.484115 1.473183 +Ta 7.2778 6.86119 3.31305 -1.712746 -0.762926 0.612453 +Ta 8.43315 9.5977 2.96474 -0.068906 0.588767 0.305611 +Ta 8.32391 9.49805 7.04669 1.283119 0.857479 -0.056213 +Ta 9.74646 7.68415 4.88166 1.553537 2.838279 -1.262714 +Ta 0.20242 11.9595 3.59124 0.480807 0.704331 -0.139582 +Ta 0.92234 9.81536 5.6286 -0.676685 -0.718246 -1.353345 +Ta 2.97319 11.83837 4.92159 0.124172 -2.5278 -0.825427 +Ta 4.81042 10.11638 3.25804 -0.00158 0.832634 1.353808 +Ta 5.10938 0.86525 4.93901 1.123663 0.063599 1.236154 +Ta 7.61412 11.73973 4.74754 -0.814736 -0.047356 -0.545511 +Ta 10.33697 11.30643 4.67815 -0.528432 -0.050872 2.228917 +Ta 0.27884 2.84477 6.49144 0.360201 1.903395 2.778998 +Ta 2.01197 0.93667 8.3625 1.378708 0.191326 -1.606266 +Ta 5.95649 1.56866 7.7316 -3.530422 2.114153 0.082888 +Ta 7.99571 0.37668 7.3238 3.086708 -0.94535 -1.566298 +Ta 9.75758 2.05273 9.00324 -1.78926 -0.869367 -0.765594 +Ta 7.0553 1.30554 10.35383 -0.468981 0.451781 -0.424135 +Ta 3.31072 3.02847 6.68212 2.374838 -0.044278 1.652536 +Ta 1.94786 5.25704 7.02637 -4.869392 -0.604143 3.206895 +Ta 5.58301 4.41656 7.69055 -0.012085 -1.275371 2.405145 +Ta 8.49696 4.09995 6.94038 1.731209 -2.887879 -0.17644 +Ta 11.05285 4.3866 7.9546 0.367601 1.162168 1.374681 +Ta 0.98645 7.70557 8.0109 1.110298 0.078167 -0.561606 +Ta 4.08075 5.84992 6.03442 1.908693 2.469334 -1.250813 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-2.238124 -2.990827 +Ta 0.56652 5.73639 10.25403 -1.285215 0.56972 -1.80217 +Ta 1.04406 2.95713 10.2879 0.54537 1.767964 -1.435358 +Ta 2.78879 4.62903 11.50554 1.816283 1.761154 1.997143 +Ta 3.64576 5.81754 9.10448 -0.291727 0.525333 1.415918 +Ta 6.14975 4.49268 10.80918 -3.938361 -1.263146 1.537617 +Ta 8.46844 3.03493 11.91111 -0.260212 -0.549013 1.590318 +Ta 7.95371 4.47804 9.32882 3.486802 -0.184534 -0.465321 +Ta 10.60265 3.91791 10.65025 1.584639 0.666232 1.28596 +Ta 2.41835 7.66344 11.35717 3.582823 -2.530851 -1.921205 +Ta 5.6897 7.16124 11.11328 -0.724382 2.649569 -1.819833 +Ta 8.24854 8.99729 11.81822 -0.58882 -1.012186 0.957519 +Ta 10.50201 6.92143 10.75604 -0.179214 -0.360035 0.514513 +Ta 0.20749 8.75375 10.46189 -1.586508 0.42554 -0.709369 +Ta 2.55072 10.18804 10.88287 1.336488 2.096133 -1.047152 +Ta 4.96405 12.00073 9.46535 1.226786 1.399389 2.14847 +Ta 2.9582 11.89523 1.24555 -0.497007 -1.084677 0.372878 +Ta 5.43899 10.20671 12.04447 0.457816 0.156284 -2.53866 +Ta 7.88861 11.67933 12.19294 -0.209863 1.614617 -0.260277 +Ta 11.22489 11.04751 10.7648 2.246152 1.517056 4.384995 +100 +Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1099.673012 stress="64329.38 4705.339999999999 16428.34 4705.339999999999 41963.4 -4448.86 16428.34 -4448.86 54142.01" +Ta 0.38188 4.35838 0.74564 -0.727255 -2.684915 -1.502186 +Ta 1.34891 1.23814 1.97516 -0.901556 -0.105425 1.00657 +Ta 3.91629 1.3428 2.33074 3.786054 2.848263 -0.971111 +Ta 2.50882 2.14034 12.20579 -0.262289 0.109978 0.538412 +Ta 8.20217 1.50457 1.09255 -0.492384 -1.785903 2.601547 +Ta 10.36593 3.31163 1.41537 1.881298 -2.609227 -1.324217 +Ta 10.4022 0.62792 3.78647 -0.90696 3.879838 -1.72804 +Ta 1.89782 6.78766 2.24739 0.610213 0.257066 0.30111 +Ta 5.50184 3.35273 0.83641 -0.560965 -1.138714 0.441504 +Ta 2.32284 3.6359 2.17719 2.602499 1.961671 1.752727 +Ta 5.3072 5.9129 1.35024 -1.807728 1.348974 1.869601 +Ta 7.97916 4.52402 2.2256 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2.51989 4.22159 -3.64939 -0.925817 -2.950598 +Ta 1.70947 4.66775 4.8384 0.462076 1.170048 -2.403113 +Ta 4.57205 3.37193 4.25893 -0.109762 0.615399 0.386449 +Ta 6.6353 4.9693 5.07404 -0.677674 0.753118 -0.691499 +Ta 9.08878 7.33531 5.79768 -1.926322 -3.675185 0.927457 +Ta 9.91121 3.22337 3.84582 -0.878305 0.821935 2.646587 +Ta 11.32221 4.97359 5.54846 -1.015803 -0.259629 1.700732 +Ta 0.53406 7.05513 5.42905 4.213154 0.915513 -0.387097 +Ta 4.46164 6.80136 4.09833 -0.176562 -0.533475 -2.129646 +Ta 3.93041 8.596 5.90044 -2.349383 1.463451 1.214532 +Ta 7.45709 7.32471 3.28984 -1.580622 -0.59473 -0.153408 +Ta 8.73043 9.80728 2.84372 -0.269419 -1.581451 0.380496 +Ta 8.3667 9.63065 6.92756 1.753511 2.485611 1.143484 +Ta 11.10448 8.19971 4.67383 -2.984282 1.041303 -1.700702 +Ta 12.33138 11.59365 3.22318 2.360024 -1.006585 -0.789645 +Ta 12.53349 9.89403 5.63928 3.735451 -1.567194 1.41596 +Ta 3.05157 11.96433 3.46769 -2.586656 -4.605553 1.003837 +Ta 5.53812 9.74587 3.73544 -0.624627 0.711032 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-0.284488 0.783851 1.570373 +100 +Lattice = "12.6055002213 0.0 0.0 0.0 12.6055002213 0.0 0.0 0.0 12.6055002213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1121.31506 stress="6315.33 3551.01 1290.84 3551.01 7373.36 -1793.4699999999998 1290.84 -1793.4699999999998 -4190.5599999999995" +Ta 0.64937 3.12625 0.43144 -0.384771 0.95129 0.165479 +Ta 1.36715 0.72175 2.1191 -0.396084 1.361974 -0.172418 +Ta 4.5846 1.15642 2.6142 -0.373595 0.78336 -1.848167 +Ta 3.4656 2.34361 0.38597 -2.224767 -1.381119 -1.370954 +Ta 7.88853 1.1719 1.55114 -0.598212 -0.078923 1.145428 +Ta 10.07282 2.82479 1.63047 1.639511 -1.074148 -1.081096 +Ta 10.53174 0.56802 2.94785 0.257895 1.267816 1.941643 +Ta 2.10362 6.2679 1.6589 0.701345 0.454084 2.496936 +Ta 5.6154 3.59317 1.03035 0.195919 -1.236583 -0.019497 +Ta 3.32731 3.74082 2.62776 -1.283076 0.780111 0.884303 +Ta 4.82978 6.12805 1.02771 1.04951 2.209193 2.462833 +Ta 7.60239 4.46941 2.24663 1.036576 0.558243 2.859549 +Ta 12.48993 4.97942 2.67215 -0.349711 -0.000505 0.40415 +Ta 9.84709 6.20394 2.82647 -0.257749 1.429134 0.922074 +Ta 10.38504 5.10677 0.57401 -0.209053 1.4898 -1.696587 +Ta 2.12734 8.88431 2.41071 -0.896766 0.496609 1.485094 +Ta 4.37717 9.21766 1.21522 -0.870196 -1.493612 0.07125 +Ta 7.07182 9.00281 1.02655 0.183737 -1.129029 -0.559981 +Ta 7.71788 6.33342 0.33272 -0.30082 1.581148 -1.075768 +Ta 12.44465 6.65378 0.30277 0.556355 -0.191302 -1.493292 +Ta 12.09046 8.23945 2.26765 -0.509885 1.361164 -0.650694 +Ta 9.81566 8.34073 0.27729 0.6859 1.115843 0.637478 +Ta 0.91684 11.16462 0.54206 0.073874 -1.819993 0.221407 +Ta 5.69432 11.50075 1.29392 1.279331 1.42035 2.206812 +Ta 10.71239 11.30092 1.18755 -0.759539 -2.842687 -0.44627 +Ta 0.12647 0.57355 5.6744 1.485357 -0.339908 0.72473 +Ta 2.40387 1.53268 4.75274 0.971096 -0.38073 0.869134 +Ta 6.4354 2.09058 4.44464 1.8115 0.323829 -0.954613 +Ta 10.29448 1.87908 6.14933 -0.973544 0.673823 0.524211 +Ta 12.13409 2.64826 3.96133 1.041975 -0.146906 -0.101053 +Ta 1.89139 4.2711 5.14514 -1.126257 1.765095 -1.172303 +Ta 4.29285 3.26764 5.49838 1.359585 0.954058 -0.894642 +Ta 6.22054 4.99782 4.76901 -0.57103 0.193676 0.659475 +Ta 8.73015 5.75307 5.41647 0.977001 1.137808 0.707847 +Ta 9.46292 3.6411 4.00924 0.208171 -0.619736 1.487252 +Ta 11.80799 5.28602 5.31887 -1.14111 -1.708079 1.708749 +Ta 1.42351 7.04153 5.51044 0.442962 1.999421 -1.932131 +Ta 3.99608 6.77694 4.00068 0.020115 -0.082585 -0.562723 +Ta 3.50684 9.23442 5.21977 0.277684 0.652346 0.809939 +Ta 6.82787 7.1376 3.15953 0.461297 -1.023286 -0.200358 +Ta 9.15017 9.16521 3.22539 0.975528 -0.406877 -2.361923 +Ta 9.03229 9.22399 5.76536 -0.96211 0.660671 1.97306 +Ta 11.42908 7.93297 4.71336 -1.075725 2.179405 -1.299081 +Ta 0.05087 11.06881 3.63544 0.18806 -0.894103 -2.497085 +Ta 0.61823 10.14934 5.99785 0.964288 -1.323025 0.615744 +Ta 2.87244 11.55729 3.56061 -0.950735 -1.383789 -0.752604 +Ta 6.21349 9.52465 3.78915 -1.000365 1.509307 0.554842 +Ta 5.15602 12.31549 4.62675 0.565237 -0.704465 1.119632 +Ta 8.08827 11.62648 3.35101 -0.339071 0.461047 0.284645 +Ta 10.68985 11.76775 5.34052 -2.452377 -2.887406 0.054989 +Ta 0.14268 2.96019 7.28952 -1.17741 0.302926 -1.013001 +Ta 1.79625 1.2317 8.73242 1.145361 -3.820996 -0.45811 +Ta 5.07039 1.39926 7.46358 -0.781338 0.724617 -1.541559 +Ta 7.57216 0.49788 6.56353 0.962384 0.05587 -0.04513 +Ta 9.27827 2.61852 8.92732 0.176007 -0.879678 -0.926458 +Ta 6.54771 2.47044 9.38651 2.190569 0.166399 1.077573 +Ta 2.76284 3.40149 7.77645 3.137421 -0.183358 -0.704336 +Ta 1.46964 5.59388 7.81661 -3.887251 -0.228325 -0.342894 +Ta 5.28247 4.64737 8.03918 0.338155 -1.923057 0.116762 +Ta 7.44449 3.18893 6.73322 1.141594 1.207491 -0.292546 +Ta 11.12935 5.21434 8.64857 -1.612825 -2.999306 -1.714386 +Ta 1.54461 8.15093 8.61321 0.347763 2.086893 -0.257285 +Ta 3.74639 6.51293 6.87702 0.959722 -0.501443 -1.452222 +Ta 6.16432 8.04946 6.35417 0.023322 -2.311879 -2.364886 +Ta 4.17774 8.81779 8.33178 -1.45671 1.390508 1.192928 +Ta 8.79674 7.34098 7.76356 0.744674 0.017978 0.615727 +Ta 6.3995 6.81915 8.95492 -2.56268 0.245528 -0.18037 +Ta 11.65865 7.47829 7.15549 -0.141642 0.63044 2.199066 +Ta 10.36878 9.3845 9.0403 -0.66872 0.230975 -0.20666 +Ta 3.44367 12.01539 7.00233 -1.966426 -2.282219 -0.555493 +Ta 6.18022 10.72879 6.38769 -0.159595 0.636574 0.422497 +Ta 6.60979 9.53788 8.62428 1.893523 1.309962 1.811685 +Ta 7.82809 11.91798 9.44419 -1.75495 0.501787 1.526707 +Ta 9.83162 12.15132 7.88212 0.675577 0.0338 -0.256919 +Ta 12.33473 11.37557 8.23941 1.476837 0.086277 1.652827 +Ta 1.26867 0.5664 11.43089 0.552369 0.109749 -1.014297 +Ta 4.11323 2.51574 10.31659 -0.216484 0.602173 -0.337403 +Ta 6.1981 1.3171 12.07577 -0.840924 -1.268238 -1.122831 +Ta 8.93316 0.96241 11.49866 0.200771 0.591493 -0.447815 +Ta 11.51202 0.95161 12.55636 0.023759 0.436473 0.983974 +Ta 11.74771 1.34839 9.48403 -0.672837 0.114932 -0.4313 +Ta 0.37088 6.14613 10.23785 1.469982 0.175809 2.274858 +Ta 1.53343 3.45239 10.16056 -2.401632 0.95373 1.427778 +Ta 2.97984 4.88656 12.27482 -1.163376 -0.933805 -0.832442 +Ta 3.23113 5.88226 9.89191 1.644345 0.515055 -2.001086 +Ta 5.83202 4.76093 11.09154 -1.265112 -0.209543 -0.313576 +Ta 8.18149 3.7694 12.32031 -0.908072 -2.871898 -1.645014 +Ta 8.28389 5.18304 9.86813 1.06209 -0.729605 -0.590042 +Ta 10.60165 3.38032 11.14631 2.294652 0.864636 -1.210164 +Ta 2.16602 8.04842 12.06324 1.617599 0.103075 -0.814791 +Ta 5.19763 7.5131 11.34985 -0.346409 1.752742 -0.487937 +Ta 7.92875 8.24785 10.61624 0.728867 1.077493 1.692555 +Ta 10.42049 6.95313 10.57826 -0.286476 0.160363 0.370268 +Ta 12.38682 9.14199 11.43376 -0.594871 0.767297 -0.960584 +Ta 2.2479 10.73902 9.80504 -0.028268 0.335889 0.421595 +Ta 4.91854 12.45236 9.55661 -0.382663 -1.868957 -0.192626 +Ta 3.60604 12.29562 12.33442 -0.6243 -0.490257 0.799831 +Ta 5.45536 10.4337 11.30531 0.355343 -0.806764 -0.469902 +Ta 8.0691 11.11452 12.46882 0.894574 0.749785 -0.70888 +Ta 10.68626 11.50854 10.77779 0.440455 -1.251201 0.450872 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Surface.xyz b/examples/PACKAGES/pod/Ta/XYZ/Surface.xyz new file mode 100644 index 0000000000..d22d2ee956 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Surface.xyz @@ -0,0 +1,250 @@ +24 +Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.911828 stress="-9651.84 0.0 0.0 0.0 -7622.87 0.0 0.0 0.0 -272.58" +Ta 2.34759 1.66 0.09121 0.0 0.0 0.001057 +Ta 0.0 0.0 0.09121 0.0 0.0 0.001057 +Ta 0.0 1.66 2.3361 0.0 0.0 0.000335 +Ta 2.34759 0.0 2.3361 0.0 0.0 0.000335 +Ta 2.34759 1.66 4.68536 0.0 0.0 0.000274 +Ta 0.0 0.0 4.68536 0.0 0.0 0.000274 +Ta 0.0 1.66 7.03392 0.0 0.0 0.000349 +Ta 2.34759 0.0 7.03392 0.0 0.0 0.000349 +Ta 2.34759 1.66 9.38594 0.0 0.0 -0.000481 +Ta 0.0 0.0 9.38594 0.0 0.0 -0.000481 +Ta 0.0 1.66 11.73648 0.0 0.0 -0.000487 +Ta 2.34759 0.0 11.73648 0.0 0.0 -0.000487 +Ta 2.34759 1.66 14.08712 0.0 0.0 0.000487 +Ta 0.0 0.0 14.08712 0.0 0.0 0.000487 +Ta 0.0 1.66 16.43764 0.0 0.0 0.000481 +Ta 2.34759 0.0 16.43764 0.0 0.0 0.000481 +Ta 2.34759 1.66 18.78966 0.0 0.0 -0.000349 +Ta 0.0 0.0 18.78966 0.0 0.0 -0.000349 +Ta 0.0 1.66 21.13823 0.0 0.0 -0.000274 +Ta 2.34759 0.0 21.13823 0.0 0.0 -0.000274 +Ta 2.34759 1.66 23.48739 0.0 0.0 -0.000335 +Ta 0.0 0.0 23.48739 0.0 0.0 -0.000335 +Ta 0.0 1.66 25.73229 0.0 0.0 -0.001057 +Ta 2.34759 0.0 25.73229 0.0 0.0 -0.001057 +48 +Lattice = "6.64001325846 0.0 0.0 0.0 6.64001325846 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-555.359452 stress="-6438.73 0.0 0.0 0.0 -6438.73 0.0 0.0 0.0 -286.5" +Ta 1.66001 1.66 1.62137 0.0 0.0 -3e-05 +Ta 0.0 0.0 0.17247 0.0 0.0 0.00038 +Ta 1.66001 1.66 4.98756 0.0 0.0 0.000833 +Ta 0.0 0.0 3.27999 0.0 0.0 0.000359 +Ta 1.66001 1.66 8.28844 0.0 0.0 0.00041 +Ta 0.0 0.0 6.62582 0.0 0.0 6.6e-05 +Ta 1.66001 1.66 11.63419 0.0 0.0 -6.6e-05 +Ta 0.0 0.0 9.97156 0.0 0.0 -0.00041 +Ta 1.66001 1.66 14.98001 0.0 0.0 -0.000359 +Ta 0.0 0.0 13.27244 0.0 0.0 -0.000833 +Ta 1.66001 1.66 18.08753 0.0 0.0 -0.00038 +Ta 0.0 0.0 16.63864 0.0 0.0 3e-05 +Ta 1.66001 4.98001 1.62137 0.0 0.0 -3e-05 +Ta 0.0 3.32001 0.17247 0.0 0.0 0.00038 +Ta 1.66001 4.98001 4.98756 0.0 0.0 0.000833 +Ta 0.0 3.32001 3.27999 0.0 0.0 0.000359 +Ta 1.66001 4.98001 8.28844 0.0 0.0 0.00041 +Ta 0.0 3.32001 6.62582 0.0 0.0 6.6e-05 +Ta 1.66001 4.98001 11.63419 0.0 0.0 -6.6e-05 +Ta 0.0 3.32001 9.97156 0.0 0.0 -0.00041 +Ta 1.66001 4.98001 14.98001 0.0 0.0 -0.000359 +Ta 0.0 3.32001 13.27244 0.0 0.0 -0.000833 +Ta 1.66001 4.98001 18.08753 0.0 0.0 -0.00038 +Ta 0.0 3.32001 16.63864 0.0 0.0 3e-05 +Ta 4.98002 1.66 1.62137 0.0 0.0 -3e-05 +Ta 3.32001 0.0 0.17247 0.0 0.0 0.00038 +Ta 4.98002 1.66 4.98756 0.0 0.0 0.000833 +Ta 3.32001 0.0 3.27999 0.0 0.0 0.000359 +Ta 4.98002 1.66 8.28844 0.0 0.0 0.00041 +Ta 3.32001 0.0 6.62582 0.0 0.0 6.6e-05 +Ta 4.98002 1.66 11.63419 0.0 0.0 -6.6e-05 +Ta 3.32001 0.0 9.97156 0.0 0.0 -0.00041 +Ta 4.98002 1.66 14.98001 0.0 0.0 -0.000359 +Ta 3.32001 0.0 13.27244 0.0 0.0 -0.000833 +Ta 4.98002 1.66 18.08753 0.0 0.0 -0.00038 +Ta 3.32001 0.0 16.63864 0.0 0.0 3e-05 +Ta 4.98002 4.98001 1.62137 0.0 0.0 -3e-05 +Ta 3.32001 3.32001 0.17247 0.0 0.0 0.00038 +Ta 4.98002 4.98001 4.98756 0.0 0.0 0.000833 +Ta 3.32001 3.32001 3.27999 0.0 0.0 0.000359 +Ta 4.98002 4.98001 8.28844 0.0 0.0 0.00041 +Ta 3.32001 3.32001 6.62582 0.0 0.0 6.6e-05 +Ta 4.98002 4.98001 11.63419 0.0 0.0 -6.6e-05 +Ta 3.32001 3.32001 9.97156 0.0 0.0 -0.00041 +Ta 4.98002 4.98001 14.98001 0.0 0.0 -0.000359 +Ta 3.32001 3.32001 13.27244 0.0 0.0 -0.000833 +Ta 4.98002 4.98001 18.08753 0.0 0.0 -0.00038 +Ta 3.32001 3.32001 16.63864 0.0 0.0 3e-05 +40 +Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-459.216162 stress="-27041.87 0.0 0.0 0.0 -26744.41 19.599999999999998 0.0 19.599999999999998 -29530.539999999997" +Ta 2.34759 6.77692 0.9584 0.0 0.00104 0.266836 +Ta 0.0 2.71077 0.9584 0.0 0.00104 0.266836 +Ta 2.34759 4.06615 0.0 0.0 -0.000781 2.01398 +Ta 2.34759 4.06615 2.8752 0.0 0.002127 -0.707743 +Ta 0.0 5.42154 1.9168 0.0 -0.0035 -1.222398 +Ta 2.34759 6.77692 3.83361 0.0 0.000551 -0.353108 +Ta 0.0 0.0 0.0 0.0 -0.000781 2.01398 +Ta 0.0 0.0 2.8752 0.0 0.002127 -0.707743 +Ta 2.34759 1.35538 1.9168 0.0 -0.0035 -1.222398 +Ta 0.0 2.71077 3.83361 0.0 0.000551 -0.353108 +Ta 0.0 5.42154 4.79201 0.0 0.001693 -0.22097 +Ta 2.34759 6.77692 6.70881 0.0 0.000422 -0.070866 +Ta 2.34759 1.35538 4.79201 0.0 0.001693 -0.22097 +Ta 0.0 2.71077 6.70881 0.0 0.000422 -0.070866 +Ta 2.34759 4.06615 5.75041 0.0 -0.000841 0.251247 +Ta 2.34759 4.06615 8.62561 0.0 -0.000554 0.023395 +Ta 0.0 5.42154 7.66721 0.0 -0.000869 -0.03418 +Ta 0.0 0.0 5.75041 0.0 -0.000841 0.251247 +Ta 0.0 0.0 8.62561 0.0 -0.000554 0.023395 +Ta 2.34759 1.35538 7.66721 0.0 -0.000869 -0.03418 +Ta 0.0 5.42154 10.5424 0.0 0.000869 0.03418 +Ta 2.34759 6.77692 9.58401 0.0 0.000554 -0.023395 +Ta 2.34759 6.77692 12.4592 0.0 0.000841 -0.251247 +Ta 2.34759 1.35538 10.5424 0.0 0.000869 0.03418 +Ta 0.0 2.71077 9.58401 0.0 0.000554 -0.023395 +Ta 0.0 2.71077 12.4592 0.0 0.000841 -0.251247 +Ta 2.34759 4.06615 11.5008 0.0 -0.000422 0.070866 +Ta 0.0 5.42154 13.4176 0.0 -0.001693 0.22097 +Ta 0.0 0.0 11.5008 0.0 -0.000422 0.070866 +Ta 2.34759 1.35538 13.4176 0.0 -0.001693 0.22097 +Ta 2.34759 4.06615 14.376 0.0 -0.000551 0.353108 +Ta 0.0 5.42154 16.2928 0.0 0.0035 1.222398 +Ta 2.34759 6.77692 15.3344 0.0 -0.002127 0.707743 +Ta 2.34759 6.77692 18.2096 0.0 0.000781 -2.01398 +Ta 0.0 0.0 14.376 0.0 -0.000551 0.353108 +Ta 2.34759 1.35538 16.2928 0.0 0.0035 1.222398 +Ta 0.0 2.71077 15.3344 0.0 -0.002127 0.707743 +Ta 0.0 2.71077 18.2096 0.0 0.000781 -2.01398 +Ta 2.34759 4.06615 17.2512 0.0 -0.00104 -0.266836 +Ta 0.0 0.0 17.2512 0.0 -0.00104 -0.266836 +40 +Lattice = "4.69518993616 0.0 0.0 0.0 8.13231015027 0.0 0.0 0.0 36.52" Properties=species:S:1:pos:R:3:forces:R:3 energy=-461.144076 stress="-6214.78 0.0 0.0 0.0 -6110.78 11.43 0.0 11.43 -124.44" +Ta 2.34759 6.77677 1.02996 0.0 4.9e-05 0.000956 +Ta 0.0 2.71062 1.02996 0.0 4.9e-05 0.000956 +Ta 2.34759 4.06617 0.30181 0.0 -0.000436 0.000304 +Ta 2.34759 4.0661 2.9333 0.0 0.000405 -0.000621 +Ta 0.0 5.42161 1.81457 0.0 -0.000256 -0.000454 +Ta 2.34759 6.77673 3.82136 0.0 0.000483 0.001188 +Ta 0.0 2e-05 0.30181 0.0 -0.000436 0.000304 +Ta 0.0 8.13226 2.9333 0.0 0.000405 -0.000621 +Ta 2.34759 1.35545 1.81457 0.0 -0.000256 -0.000454 +Ta 0.0 2.71058 3.82136 0.0 0.000483 0.001188 +Ta 0.0 5.42171 4.75865 0.0 -0.000286 3.9e-05 +Ta 2.34759 6.77697 6.68474 0.0 0.000174 0.001115 +Ta 2.34759 1.35555 4.75865 0.0 -0.000286 3.9e-05 +Ta 0.0 2.71082 6.68474 0.0 0.000174 0.001115 +Ta 2.34759 4.06631 5.76725 0.0 0.000154 -0.0006 +Ta 2.34759 4.0661 8.64133 0.0 0.000311 0.000365 +Ta 0.0 5.42175 7.66351 0.0 -0.000264 -0.00059 +Ta 0.0 0.00016 5.76725 0.0 0.000154 -0.0006 +Ta 0.0 -5e-05 8.64133 0.0 0.000311 0.000365 +Ta 2.34759 1.35559 7.66351 0.0 -0.000264 -0.00059 +Ta 0.0 5.42176 10.5454 0.0 -0.000164 0.000261 +Ta 2.34759 6.77681 9.56856 0.0 0.000347 -0.001383 +Ta 2.34759 6.77657 12.44226 0.0 0.000206 0.000791 +Ta 2.34759 1.3556 10.5454 0.0 -0.000164 0.000261 +Ta 0.0 2.71066 9.56856 0.0 0.000347 -0.001383 +Ta 0.0 2.71042 12.44226 0.0 0.000206 0.000791 +Ta 2.34759 4.06598 11.52478 0.0 0.000279 -0.00135 +Ta 0.0 5.42175 13.45118 0.0 -0.000329 -0.001033 +Ta 0.0 8.13214 11.52478 0.0 0.000279 -0.00135 +Ta 2.34759 1.35559 13.45118 0.0 -0.000329 -0.001033 +Ta 2.34759 4.06624 14.38799 0.0 0.000351 -0.000576 +Ta 0.0 5.4218 16.39523 0.0 -0.000453 0.0004 +Ta 2.34759 6.77687 15.2766 0.0 0.000189 0.001532 +Ta 2.34759 6.77657 17.90814 0.0 -0.000603 -0.00011 +Ta 0.0 9e-05 14.38799 0.0 0.000351 -0.000576 +Ta 2.34759 1.35564 16.39523 0.0 -0.000453 0.0004 +Ta 0.0 2.71072 15.2766 0.0 0.000189 0.001532 +Ta 0.0 2.71042 17.90814 0.0 -0.000603 -0.00011 +Ta 2.34759 4.06617 17.17945 0.0 -0.000157 -0.000235 +Ta 0.0 2e-05 17.17945 0.0 -0.000157 -0.000235 +24 +Lattice = "4.69519013405 0.0 0.0 0.0 3.32 0.0 0.0 0.0 53.12" Properties=species:S:1:pos:R:3:forces:R:3 energy=-279.635146 stress="-21250.23 0.0 0.0 0.0 -20345.210000000003 0.0 0.0 0.0 -14676.96" +Ta 2.34759 1.66 0.0 0.0 0.0 0.48507 +Ta 0.0 0.0 0.0 0.0 0.0 0.48507 +Ta 0.0 1.66 2.34759 0.0 0.0 -0.412878 +Ta 2.34759 0.0 2.34759 0.0 0.0 -0.412878 +Ta 2.34759 1.66 4.69519 0.0 0.0 -0.096961 +Ta 0.0 0.0 4.69519 0.0 0.0 -0.096961 +Ta 0.0 1.66 7.04278 0.0 0.0 0.008179 +Ta 2.34759 0.0 7.04278 0.0 0.0 0.008179 +Ta 2.34759 1.66 9.39038 0.0 0.0 -0.003881 +Ta 0.0 0.0 9.39038 0.0 0.0 -0.003881 +Ta 0.0 1.66 11.738 0.0 0.0 0.002591 +Ta 2.34759 0.0 11.738 0.0 0.0 0.002591 +Ta 2.34759 1.66 14.0856 0.0 0.0 -0.002591 +Ta 0.0 0.0 14.0856 0.0 0.0 -0.002591 +Ta 0.0 1.66 16.4332 0.0 0.0 0.003881 +Ta 2.34759 0.0 16.4332 0.0 0.0 0.003881 +Ta 2.34759 1.66 18.7808 0.0 0.0 -0.008179 +Ta 0.0 0.0 18.7808 0.0 0.0 -0.008179 +Ta 0.0 1.66 21.1284 0.0 0.0 0.096961 +Ta 2.34759 0.0 21.1284 0.0 0.0 0.096961 +Ta 2.34759 1.66 23.4759 0.0 0.0 0.412878 +Ta 0.0 0.0 23.4759 0.0 0.0 0.412878 +Ta 0.0 1.66 25.8235 0.0 0.0 -0.48507 +Ta 2.34759 0.0 25.8235 0.0 0.0 -0.48507 +30 +Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-346.592525 stress="-9399.49 0.0 -208.25 0.0 -11819.32 0.0 -208.25 0.0 132.24" +Ta 0.9892 0.0 2.7203 0.001551 0.0 -0.000488 +Ta 0.00727 2.34759 4.07239 0.001169 0.0 -0.000766 +Ta 2.88247 2.34759 4.07239 0.001169 0.0 -0.000766 +Ta 0.17997 0.0 0.18449 0.002466 0.0 -0.001108 +Ta 3.05517 0.0 0.18449 0.002466 0.0 -0.001108 +Ta 1.87083 2.34759 1.32776 -0.000874 0.0 -0.001517 +Ta 4.74604 2.34759 1.32776 -0.000874 0.0 -0.001517 +Ta 3.86441 0.0 2.7203 0.001551 0.0 -0.000488 +Ta 0.94648 2.34759 6.77133 0.00042 0.0 -0.000294 +Ta 0.00117 0.0 8.1367 0.000452 0.0 9.6e-05 +Ta 2.87637 0.0 8.1367 0.000452 0.0 9.6e-05 +Ta 1.91123 0.0 5.41489 0.001544 0.0 -5.7e-05 +Ta 4.78644 0.0 5.41489 0.001544 0.0 -5.7e-05 +Ta 3.82169 2.34759 6.77133 0.00042 0.0 -0.000294 +Ta 0.95723 0.0 10.83871 -0.000452 0.0 -9.6e-05 +Ta 0.01192 2.34759 12.20409 -0.00042 0.0 0.000294 +Ta 2.88712 2.34759 12.20409 -0.00042 0.0 0.000294 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 3.83244 0.0 10.83871 -0.000452 0.0 -9.6e-05 +Ta 0.95113 2.34759 14.90296 -0.001169 0.0 0.000766 +Ta 5.71961 0.0 16.25507 -0.001551 0.0 0.000488 +Ta 2.8444 0.0 16.25507 -0.001551 0.0 0.000488 +Ta 1.96277 2.34759 17.64762 0.000874 0.0 0.001517 +Ta 4.83798 2.34759 17.64762 0.000874 0.0 0.001517 +Ta 1.92237 0.0 13.56045 -0.001544 0.0 5.7e-05 +Ta 4.79758 0.0 13.56045 -0.001544 0.0 5.7e-05 +Ta 3.82634 2.34759 14.90296 -0.001169 0.0 0.000766 +Ta 0.77843 0.0 18.79091 -0.002466 0.0 0.001108 +Ta 3.65364 0.0 18.79091 -0.002466 0.0 0.001108 +30 +Lattice = "5.75040976524 0.0 0.0 0.0 4.69518993616 0.0 0.0 0.0 39.84" Properties=species:S:1:pos:R:3:forces:R:3 energy=-345.744506 stress="-26530.08 0.0 -2915.02 0.0 -25603.77 0.0 -2915.02 0.0 -21262.54" +Ta 0.9584 0.0 2.71077 0.048753 0.0 -0.789488 +Ta 0.0 2.34759 4.06615 0.000543 0.0 0.103698 +Ta 2.8752 2.34759 4.06615 0.000543 0.0 0.103698 +Ta 0.0 0.0 0.0 0.302653 0.0 1.1858 +Ta 2.8752 0.0 0.0 0.302653 0.0 1.1858 +Ta 1.9168 2.34759 1.35538 -0.326078 0.0 -0.402735 +Ta 4.79201 2.34759 1.35538 -0.326078 0.0 -0.402735 +Ta 3.83361 0.0 2.71077 0.048753 0.0 -0.789488 +Ta 0.9584 2.34759 6.77692 -0.058605 0.0 -0.050501 +Ta 0.0 0.0 8.13231 0.022525 0.0 0.111412 +Ta 2.8752 0.0 8.13231 0.022525 0.0 0.111412 +Ta 1.9168 0.0 5.42154 0.017191 0.0 -0.139574 +Ta 4.79201 0.0 5.42154 0.017191 0.0 -0.139574 +Ta 3.83361 2.34759 6.77692 -0.058605 0.0 -0.050501 +Ta 0.9584 0.0 10.8431 -0.022525 0.0 -0.111412 +Ta 0.0 2.34759 12.1985 0.058605 0.0 0.050501 +Ta 2.8752 2.34759 12.1985 0.058605 0.0 0.050501 +Ta 1.9168 2.34759 9.48769 0.0 0.0 0.0 +Ta 4.79201 2.34759 9.48769 0.0 0.0 0.0 +Ta 3.83361 0.0 10.8431 -0.022525 0.0 -0.111412 +Ta 0.9584 2.34759 14.9092 -0.000543 0.0 -0.103698 +Ta 0.0 0.0 16.2646 -0.048753 0.0 0.789488 +Ta 2.8752 0.0 16.2646 -0.048753 0.0 0.789488 +Ta 1.9168 2.34759 17.62 0.326078 0.0 0.402735 +Ta 4.79201 2.34759 17.62 0.326078 0.0 0.402735 +Ta 1.9168 0.0 13.5538 -0.017191 0.0 0.139574 +Ta 4.79201 0.0 13.5538 -0.017191 0.0 0.139574 +Ta 3.83361 2.34759 14.9092 -0.000543 0.0 -0.103698 +Ta 0.9584 0.0 18.9754 -0.302653 0.0 -1.1858 +Ta 3.83361 0.0 18.9754 -0.302653 0.0 -1.1858 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz b/examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz new file mode 100644 index 0000000000..41e9be5a6d --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Volume_A15.xyz @@ -0,0 +1,300 @@ +8 +Lattice = "6.7 0.0 0.0 0.0 6.7 0.0 0.0 0.0 6.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.990732 stress="-312387.88 0.0 -0.0 0.0 -312387.88 0.0 -0.0 0.0 -312387.88" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.35 3.35 3.35 0.0 0.0 0.0 +Ta 1.675 3.35 0.0 0.0 0.0 0.0 +Ta 5.025 3.35 0.0 0.0 0.0 0.0 +Ta 0.0 1.675 3.35 0.0 0.0 0.0 +Ta 0.0 5.025 3.35 0.0 0.0 0.0 +Ta 3.35 0.0 1.675 0.0 0.0 0.0 +Ta 3.35 0.0 5.025 0.0 0.0 0.0 +8 +Lattice = "4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.957807 stress="1835613.98 0.0 -0.0 0.0 1835613.98 0.0 -0.0 0.0 1835613.98" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.3 2.3 2.3 0.0 0.0 0.0 +Ta 1.15 2.3 0.0 0.0 0.0 0.0 +Ta 3.45 2.3 0.0 0.0 0.0 0.0 +Ta 0.0 1.15 2.3 0.0 0.0 0.0 +Ta 0.0 3.45 2.3 0.0 0.0 0.0 +Ta 2.3 0.0 1.15 0.0 0.0 0.0 +Ta 2.3 0.0 3.45 0.0 0.0 0.0 +8 +Lattice = "5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.145745 stress="145354.31 0.0 0.0 0.0 145354.31 -0.0 0.0 -0.0 145354.31" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.6 2.6 2.6 0.0 0.0 0.0 +Ta 1.3 2.6 0.0 0.0 0.0 0.0 +Ta 3.9 2.6 0.0 0.0 0.0 0.0 +Ta 0.0 1.3 2.6 0.0 0.0 0.0 +Ta 0.0 3.9 2.6 0.0 0.0 0.0 +Ta 2.6 0.0 1.3 0.0 0.0 0.0 +Ta 2.6 0.0 3.9 0.0 0.0 0.0 +8 +Lattice = "5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.554682 stress="18038.98 0.0 -0.0 0.0 18038.98 -0.0 -0.0 -0.0 18038.98" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.65 2.65 2.65 0.0 0.0 0.0 +Ta 1.325 2.65 0.0 0.0 0.0 0.0 +Ta 3.975 2.65 0.0 0.0 0.0 0.0 +Ta 0.0 1.325 2.65 0.0 0.0 0.0 +Ta 0.0 3.975 2.65 0.0 0.0 0.0 +Ta 2.65 0.0 1.325 0.0 0.0 0.0 +Ta 2.65 0.0 3.975 0.0 0.0 0.0 +8 +Lattice = "4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-79.438363 stress="1385239.49 0.0 0.0 0.0 1385239.49 0.0 0.0 0.0 1385239.49" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.35 2.35 2.35 0.0 0.0 0.0 +Ta 1.175 2.35 0.0 0.0 0.0 0.0 +Ta 3.525 2.35 0.0 0.0 0.0 0.0 +Ta 0.0 1.175 2.35 0.0 0.0 0.0 +Ta 0.0 3.525 2.35 0.0 0.0 0.0 +Ta 2.35 0.0 1.175 0.0 0.0 0.0 +Ta 2.35 0.0 3.525 0.0 0.0 0.0 +8 +Lattice = "6.6 0.0 0.0 0.0 6.6 0.0 0.0 0.0 6.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-69.627817 stress="-324717.99 0.0 0.0 0.0 -324717.99 0.0 0.0 0.0 -324717.99" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.3 3.3 3.3 0.0 0.0 0.0 +Ta 1.65 3.3 0.0 0.0 0.0 0.0 +Ta 4.95 3.3 0.0 0.0 0.0 0.0 +Ta 0.0 1.65 3.3 0.0 0.0 0.0 +Ta 0.0 4.95 3.3 0.0 0.0 0.0 +Ta 3.3 0.0 1.65 0.0 0.0 0.0 +Ta 3.3 0.0 4.95 0.0 0.0 0.0 +8 +Lattice = "6.1 0.0 0.0 0.0 6.1 0.0 0.0 0.0 6.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-82.604907 stress="-350351.07 0.0 0.0 0.0 -350351.07 0.0 0.0 0.0 -350351.07" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.05 3.05 3.05 0.0 0.0 0.0 +Ta 1.525 3.05 0.0 0.0 0.0 0.0 +Ta 4.575 3.05 0.0 0.0 0.0 0.0 +Ta 0.0 1.525 3.05 0.0 0.0 0.0 +Ta 0.0 4.575 3.05 0.0 0.0 0.0 +Ta 3.05 0.0 1.525 0.0 0.0 0.0 +Ta 3.05 0.0 4.575 0.0 0.0 0.0 +8 +Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=14.89048 stress="8403695.620000001 0.0 0.0 0.0 8403695.620000001 0.0 0.0 0.0 8403695.620000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.0 2.0 2.0 0.0 0.0 0.0 +Ta 1.0 2.0 0.0 0.0 0.0 0.0 +Ta 3.0 2.0 0.0 0.0 0.0 0.0 +Ta 0.0 1.0 2.0 0.0 0.0 0.0 +Ta 0.0 3.0 2.0 0.0 0.0 0.0 +Ta 2.0 0.0 1.0 0.0 0.0 0.0 +Ta 2.0 0.0 3.0 0.0 0.0 0.0 +8 +Lattice = "5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-94.367599 stress="-83756.66 -0.0 0.0 -0.0 -83756.66 -0.0 0.0 -0.0 -83756.66" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.7 2.7 2.7 0.0 0.0 0.0 +Ta 1.35 2.7 0.0 0.0 0.0 0.0 +Ta 4.05 2.7 0.0 0.0 0.0 0.0 +Ta 0.0 1.35 2.7 0.0 0.0 0.0 +Ta 0.0 4.05 2.7 0.0 0.0 0.0 +Ta 2.7 0.0 1.35 0.0 0.0 0.0 +Ta 2.7 0.0 4.05 0.0 0.0 0.0 +8 +Lattice = "5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-89.248227 stress="-305522.26 0.0 0.0 0.0 -305522.26 -0.0 0.0 -0.0 -305522.26" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.9 2.9 2.9 0.0 0.0 0.0 +Ta 1.45 2.9 0.0 0.0 0.0 0.0 +Ta 4.35 2.9 0.0 0.0 0.0 0.0 +Ta 0.0 1.45 2.9 0.0 0.0 0.0 +Ta 0.0 4.35 2.9 0.0 0.0 0.0 +Ta 2.9 0.0 1.45 0.0 0.0 0.0 +Ta 2.9 0.0 4.35 0.0 0.0 0.0 +8 +Lattice = "5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-87.211997 stress="-328516.14999999997 -0.0 0.0 -0.0 -328516.14999999997 0.0 0.0 0.0 -328516.14999999997" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.95 2.95 2.95 0.0 0.0 0.0 +Ta 1.475 2.95 0.0 0.0 0.0 0.0 +Ta 4.425 2.95 0.0 0.0 0.0 0.0 +Ta 0.0 1.475 2.95 0.0 0.0 0.0 +Ta 0.0 4.425 2.95 0.0 0.0 0.0 +Ta 2.95 0.0 1.475 0.0 0.0 0.0 +Ta 2.95 0.0 4.425 0.0 0.0 0.0 +8 +Lattice = "5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.66897 stress="-164011.68000000002 -0.0 0.0 -0.0 -164011.68000000002 0.0 0.0 0.0 -164011.68000000002" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.75 2.75 2.75 0.0 0.0 0.0 +Ta 1.375 2.75 0.0 0.0 0.0 0.0 +Ta 4.125 2.75 0.0 0.0 0.0 0.0 +Ta 0.0 1.375 2.75 0.0 0.0 0.0 +Ta 0.0 4.125 2.75 0.0 0.0 0.0 +Ta 2.75 0.0 1.375 0.0 0.0 0.0 +Ta 2.75 0.0 4.125 0.0 0.0 0.0 +8 +Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.989166 stress="6580211.09 0.0 0.0 0.0 6580211.09 0.0 0.0 0.0 6580211.09" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.05 2.05 2.05 0.0 0.0 0.0 +Ta 1.025 2.05 0.0 0.0 0.0 0.0 +Ta 3.075 2.05 0.0 0.0 0.0 0.0 +Ta 0.0 1.025 2.05 0.0 0.0 0.0 +Ta 0.0 3.075 2.05 0.0 0.0 0.0 +Ta 2.05 0.0 1.025 0.0 0.0 0.0 +Ta 2.05 0.0 3.075 0.0 0.0 0.0 +8 +Lattice = "6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.982834 stress="-342905.56 0.0 -0.0 0.0 -342905.56 -0.0 -0.0 -0.0 -342905.56" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.0 3.0 3.0 0.0 0.0 0.0 +Ta 1.5 3.0 0.0 0.0 0.0 0.0 +Ta 4.5 3.0 0.0 0.0 0.0 0.0 +Ta 0.0 1.5 3.0 0.0 0.0 0.0 +Ta 0.0 4.5 3.0 0.0 0.0 0.0 +Ta 3.0 0.0 1.5 0.0 0.0 0.0 +Ta 3.0 0.0 4.5 0.0 0.0 0.0 +8 +Lattice = "5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-92.536373 stress="-225855.3 0.0 -0.0 0.0 -225855.3 0.0 -0.0 0.0 -225855.3" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.8 2.8 2.8 0.0 0.0 0.0 +Ta 1.4 2.8 0.0 0.0 0.0 0.0 +Ta 4.2 2.8 0.0 0.0 0.0 0.0 +Ta 0.0 1.4 2.8 0.0 0.0 0.0 +Ta 0.0 4.2 2.8 0.0 0.0 0.0 +Ta 2.8 0.0 1.4 0.0 0.0 0.0 +Ta 2.8 0.0 4.2 0.0 0.0 0.0 +8 +Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.77612 stress="5138714.33 -0.0 -0.0 -0.0 5138714.33 0.0 -0.0 0.0 5138714.33" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.1 2.1 2.1 0.0 0.0 0.0 +Ta 1.05 2.1 0.0 0.0 0.0 0.0 +Ta 3.15 2.1 0.0 0.0 0.0 0.0 +Ta 0.0 1.05 2.1 0.0 0.0 0.0 +Ta 0.0 3.15 2.1 0.0 0.0 0.0 +Ta 2.1 0.0 1.05 0.0 0.0 0.0 +Ta 2.1 0.0 3.15 0.0 0.0 0.0 +8 +Lattice = "6.3 0.0 0.0 0.0 6.3 0.0 0.0 0.0 6.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.544107 stress="-349968.45 0.0 0.0 0.0 -349968.45 0.0 0.0 0.0 -349968.45" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.15 3.15 3.15 0.0 0.0 0.0 +Ta 1.575 3.15 0.0 0.0 0.0 0.0 +Ta 4.725 3.15 0.0 0.0 0.0 0.0 +Ta 0.0 1.575 3.15 0.0 0.0 0.0 +Ta 0.0 4.725 3.15 0.0 0.0 0.0 +Ta 3.15 0.0 1.575 0.0 0.0 0.0 +Ta 3.15 0.0 4.725 0.0 0.0 0.0 +8 +Lattice = "6.2 0.0 0.0 0.0 6.2 0.0 0.0 0.0 6.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-80.114217 stress="-352410.12 0.0 0.0 0.0 -352410.12 0.0 0.0 0.0 -352410.12" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.1 3.1 3.1 0.0 0.0 0.0 +Ta 1.55 3.1 0.0 0.0 0.0 0.0 +Ta 4.65 3.1 0.0 0.0 0.0 0.0 +Ta 0.0 1.55 3.1 0.0 0.0 0.0 +Ta 0.0 4.65 3.1 0.0 0.0 0.0 +Ta 3.1 0.0 1.55 0.0 0.0 0.0 +Ta 3.1 0.0 4.65 0.0 0.0 0.0 +8 +Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.143041 stress="4001608.1 -0.0 -0.0 -0.0 4001608.1 -0.0 -0.0 -0.0 4001608.1" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.15 2.15 2.15 0.0 0.0 0.0 +Ta 1.075 2.15 0.0 0.0 0.0 0.0 +Ta 3.225 2.15 0.0 0.0 0.0 0.0 +Ta 0.0 1.075 2.15 0.0 0.0 0.0 +Ta 0.0 3.225 2.15 0.0 0.0 0.0 +Ta 2.15 0.0 1.075 0.0 0.0 0.0 +Ta 2.15 0.0 3.225 0.0 0.0 0.0 +8 +Lattice = "5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.040671 stress="-272236.58 -0.0 0.0 -0.0 -272236.58 -0.0 0.0 -0.0 -272236.58" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.85 2.85 2.85 0.0 0.0 0.0 +Ta 1.425 2.85 0.0 0.0 0.0 0.0 +Ta 4.275 2.85 0.0 0.0 0.0 0.0 +Ta 0.0 1.425 2.85 0.0 0.0 0.0 +Ta 0.0 4.275 2.85 0.0 0.0 0.0 +Ta 2.85 0.0 1.425 0.0 0.0 0.0 +Ta 2.85 0.0 4.275 0.0 0.0 0.0 +8 +Lattice = "4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-84.499231 stress="1025744.96 -0.0 -0.0 -0.0 1025744.96 -0.0 -0.0 -0.0 1025744.96" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.4 2.4 2.4 0.0 0.0 0.0 +Ta 1.2 2.4 0.0 0.0 0.0 0.0 +Ta 3.6 2.4 0.0 0.0 0.0 0.0 +Ta 0.0 1.2 2.4 0.0 0.0 0.0 +Ta 0.0 3.6 2.4 0.0 0.0 0.0 +Ta 2.4 0.0 1.2 0.0 0.0 0.0 +Ta 2.4 0.0 3.6 0.0 0.0 0.0 +8 +Lattice = "6.9 0.0 0.0 0.0 6.9 0.0 0.0 0.0 6.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.825173 stress="-284789.87 -0.0 -0.0 -0.0 -284789.87 -0.0 -0.0 -0.0 -284789.87" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.45 3.45 3.45 0.0 0.0 0.0 +Ta 1.725 3.45 0.0 0.0 0.0 0.0 +Ta 5.175 3.45 0.0 0.0 0.0 0.0 +Ta 0.0 1.725 3.45 0.0 0.0 0.0 +Ta 0.0 5.175 3.45 0.0 0.0 0.0 +Ta 3.45 0.0 1.725 0.0 0.0 0.0 +Ta 3.45 0.0 5.175 0.0 0.0 0.0 +8 +Lattice = "5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-91.156873 stress="496748.23 -0.0 0.0 -0.0 496748.23 0.0 0.0 0.0 496748.23" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.5 2.5 2.5 0.0 0.0 0.0 +Ta 1.25 2.5 0.0 0.0 0.0 0.0 +Ta 3.75 2.5 0.0 0.0 0.0 0.0 +Ta 0.0 1.25 2.5 0.0 0.0 0.0 +Ta 0.0 3.75 2.5 0.0 0.0 0.0 +Ta 2.5 0.0 1.25 0.0 0.0 0.0 +Ta 2.5 0.0 3.75 0.0 0.0 0.0 +8 +Lattice = "4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.658744 stress="3103602.33 0.0 -0.0 0.0 3103602.33 -0.0 -0.0 -0.0 3103602.33" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.2 2.2 2.2 0.0 0.0 0.0 +Ta 1.1 2.2 0.0 0.0 0.0 0.0 +Ta 3.3 2.2 0.0 0.0 0.0 0.0 +Ta 0.0 1.1 2.2 0.0 0.0 0.0 +Ta 0.0 3.3 2.2 0.0 0.0 0.0 +Ta 2.2 0.0 1.1 0.0 0.0 0.0 +Ta 2.2 0.0 3.3 0.0 0.0 0.0 +8 +Lattice = "6.5 0.0 0.0 0.0 6.5 0.0 0.0 0.0 6.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.277255 stress="-335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997 -0.0 -0.0 -0.0 -335267.83999999997" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.25 3.25 3.25 0.0 0.0 0.0 +Ta 1.625 3.25 0.0 0.0 0.0 0.0 +Ta 4.875 3.25 0.0 0.0 0.0 0.0 +Ta 0.0 1.625 3.25 0.0 0.0 0.0 +Ta 0.0 4.875 3.25 0.0 0.0 0.0 +Ta 3.25 0.0 1.625 0.0 0.0 0.0 +Ta 3.25 0.0 4.875 0.0 0.0 0.0 +8 +Lattice = "6.4 0.0 0.0 0.0 6.4 0.0 0.0 0.0 6.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-74.923334 stress="-344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003 -0.0 -0.0 -0.0 -344004.72000000003" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.2 3.2 3.2 0.0 0.0 0.0 +Ta 1.6 3.2 0.0 0.0 0.0 0.0 +Ta 4.8 3.2 0.0 0.0 0.0 0.0 +Ta 0.0 1.6 3.2 0.0 0.0 0.0 +Ta 0.0 4.8 3.2 0.0 0.0 0.0 +Ta 3.2 0.0 1.6 0.0 0.0 0.0 +Ta 3.2 0.0 4.8 0.0 0.0 0.0 +8 +Lattice = "4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.798066 stress="2398125.0500000003 0.0 0.0 0.0 2398125.0500000003 0.0 0.0 0.0 2398125.0500000003" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.25 2.25 2.25 0.0 0.0 0.0 +Ta 1.125 2.25 0.0 0.0 0.0 0.0 +Ta 3.375 2.25 0.0 0.0 0.0 0.0 +Ta 0.0 1.125 2.25 0.0 0.0 0.0 +Ta 0.0 3.375 2.25 0.0 0.0 0.0 +Ta 2.25 0.0 1.125 0.0 0.0 0.0 +Ta 2.25 0.0 3.375 0.0 0.0 0.0 +8 +Lattice = "5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-93.048342 stress="302698.75 0.0 -0.0 0.0 302698.75 -0.0 -0.0 -0.0 302698.75" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.55 2.55 2.55 0.0 0.0 0.0 +Ta 1.275 2.55 0.0 0.0 0.0 0.0 +Ta 3.825 2.55 0.0 0.0 0.0 0.0 +Ta 0.0 1.275 2.55 0.0 0.0 0.0 +Ta 0.0 3.825 2.55 0.0 0.0 0.0 +Ta 2.55 0.0 1.275 0.0 0.0 0.0 +Ta 2.55 0.0 3.825 0.0 0.0 0.0 +8 +Lattice = "6.8 0.0 0.0 0.0 6.8 0.0 0.0 0.0 6.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.38702 stress="-298814.67 0.0 0.0 0.0 -298814.67 0.0 0.0 0.0 -298814.67" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.4 3.4 3.4 0.0 0.0 0.0 +Ta 1.7 3.4 0.0 0.0 0.0 0.0 +Ta 5.1 3.4 0.0 0.0 0.0 0.0 +Ta 0.0 1.7 3.4 0.0 0.0 0.0 +Ta 0.0 5.1 3.4 0.0 0.0 0.0 +Ta 3.4 0.0 1.7 0.0 0.0 0.0 +Ta 3.4 0.0 5.1 0.0 0.0 0.0 +8 +Lattice = "4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-88.352871 stress="734688.7400000001 0.0 0.0 0.0 734688.7400000001 -0.0 0.0 -0.0 734688.7400000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.45 2.45 2.45 0.0 0.0 0.0 +Ta 1.225 2.45 0.0 0.0 0.0 0.0 +Ta 3.675 2.45 0.0 0.0 0.0 0.0 +Ta 0.0 1.225 2.45 0.0 0.0 0.0 +Ta 0.0 3.675 2.45 0.0 0.0 0.0 +Ta 2.45 0.0 1.225 0.0 0.0 0.0 +Ta 2.45 0.0 3.675 0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz new file mode 100644 index 0000000000..1a43270892 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Volume_BCC.xyz @@ -0,0 +1,84 @@ +2 +Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-16.763625 stress="-315811.75 0.0 0.0 0.0 -315811.75 0.0 0.0 0.0 -315811.75" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.1 2.1 2.1 0.0 0.0 0.0 +2 +Lattice = "2.4 0.0 0.0 0.0 2.4 0.0 0.0 0.0 2.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=16.314145 stress="13221145.45 0.0 -0.0 0.0 13221145.45 0.0 -0.0 0.0 13221145.45" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.2 1.2 1.2 0.0 0.0 0.0 +2 +Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.209071 stress="1054433.87 -0.0 0.0 -0.0 1054433.87 -0.0 0.0 -0.0 1054433.87" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.5 1.5 1.5 0.0 0.0 0.0 +2 +Lattice = "2.8 0.0 0.0 0.0 2.8 0.0 0.0 0.0 2.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-15.780524 stress="2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002 0.0 -0.0 0.0 2609201.0100000002" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.4 1.4 1.4 0.0 0.0 0.0 +2 +Lattice = "2.9 0.0 0.0 0.0 2.9 0.0 0.0 0.0 2.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.002205 stress="1696212.8900000001 0.0 0.0 0.0 1696212.8900000001 0.0 0.0 0.0 1696212.8900000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.45 1.45 1.45 0.0 0.0 0.0 +2 +Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.620568 stress="596204.8200000001 0.0 0.0 0.0 596204.8200000001 0.0 0.0 0.0 596204.8200000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.55 1.55 1.55 0.0 0.0 0.0 +2 +Lattice = "2.5 0.0 0.0 0.0 2.5 0.0 0.0 0.0 2.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=4.096885 stress="8866538.459999999 0.0 0.0 0.0 8866538.459999999 -0.0 0.0 -0.0 8866538.459999999" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.25 1.25 1.25 0.0 0.0 0.0 +2 +Lattice = "2.2 0.0 0.0 0.0 2.2 0.0 0.0 0.0 2.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=56.26276 stress="29925857.27 -0.0 -0.0 -0.0 29925857.27 -0.0 -0.0 -0.0 29925857.27" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.1 1.1 1.1 0.0 0.0 0.0 +2 +Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.585113 stress="-294769.07 0.0 0.0 0.0 -294769.07 0.0 0.0 0.0 -294769.07" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.8 1.8 1.8 0.0 0.0 0.0 +2 +Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-21.795501 stress="-334343.07 0.0 0.0 0.0 -334343.07 -0.0 0.0 -0.0 -334343.07" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.85 1.85 1.85 0.0 0.0 0.0 +2 +Lattice = "2.3 0.0 0.0 0.0 2.3 0.0 0.0 0.0 2.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=33.110078 stress="19804876.43 0.0 0.0 0.0 19804876.43 -0.0 0.0 -0.0 19804876.43" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.15 1.15 1.15 0.0 0.0 0.0 +2 +Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-20.885998 stress="-353363.87 -0.0 0.0 -0.0 -353363.87 -0.0 0.0 -0.0 -353363.87" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.9 1.9 1.9 0.0 0.0 0.0 +2 +Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.601336 stress="-119086.12999999999 0.0 -0.0 0.0 -119086.12999999999 0.0 -0.0 0.0 -119086.12999999999" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.7 1.7 1.7 0.0 0.0 0.0 +2 +Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.207313 stress="-226389.97 0.0 -0.0 0.0 -226389.97 0.0 -0.0 0.0 -226389.97" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.75 1.75 1.75 0.0 0.0 0.0 +2 +Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.898089 stress="-356527.42 0.0 -0.0 0.0 -356527.42 0.0 -0.0 0.0 -356527.42" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.95 1.95 1.95 0.0 0.0 0.0 +2 +Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.405474 stress="270245.51 -0.0 0.0 -0.0 270245.51 -0.0 0.0 -0.0 270245.51" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6 1.6 1.6 0.0 0.0 0.0 +2 +Lattice = "2.6 0.0 0.0 0.0 2.6 0.0 0.0 0.0 2.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.781324 stress="5944705.43 -0.0 0.0 -0.0 5944705.43 -0.0 0.0 -0.0 5944705.43" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.3 1.3 1.3 0.0 0.0 0.0 +2 +Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-18.864936 stress="-349512.61 -0.0 -0.0 -0.0 -349512.61 0.0 -0.0 0.0 -349512.61" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.0 2.0 2.0 0.0 0.0 0.0 +2 +Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.813086 stress="-334971.81 0.0 0.0 0.0 -334971.81 0.0 0.0 0.0 -334971.81" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.05 2.05 2.05 0.0 0.0 0.0 +2 +Lattice = "2.7 0.0 0.0 0.0 2.7 0.0 0.0 0.0 2.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-11.197201 stress="3964027.36 0.0 0.0 0.0 3964027.36 0.0 0.0 0.0 3964027.36" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.35 1.35 1.35 0.0 0.0 0.0 +2 +Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-23.696705 stress="39945.84 -0.0 -0.0 -0.0 39945.84 0.0 -0.0 0.0 39945.84" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.65 1.65 1.65 0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz b/examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz new file mode 100644 index 0000000000..48c577b507 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/XYZ/Volume_FCC.xyz @@ -0,0 +1,186 @@ +4 +Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.075994 stress="4059178.91 0.0 -0.0 0.0 4059178.91 0.0 -0.0 0.0 4059178.91" +Ta 0.0 0.0 0.0 0 0 0 +Ta 1.7 1.7 0.0 0 0 0 +Ta 1.7 0.0 1.7 0 0 0 +Ta 0.0 1.7 1.7 0 0 0 +4 +Lattice = "5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.873619 stress="-326647.94999999995 0.0 0.0 0.0 -326647.94999999995 -0.0 0.0 -0.0 -326647.94999999995" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.6 2.6 0.0 0.0 0.0 0.0 +Ta 2.6 0.0 2.6 0.0 0.0 0.0 +Ta 0.0 2.6 2.6 0.0 0.0 0.0 +4 +Lattice = "4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.950003 stress="-296256.79000000004 -0.0 -0.0 -0.0 -296256.79000000004 0.0 -0.0 0.0 -296256.79000000004" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.3 2.3 0.0 0.0 0.0 0.0 +Ta 2.3 0.0 2.3 0.0 0.0 0.0 +Ta 0.0 2.3 2.3 0.0 0.0 0.0 +4 +Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.991909 stress="1079302.71 0.0 0.0 0.0 1079302.71 0.0 0.0 0.0 1079302.71" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.9 1.9 0.0 0.0 0.0 0.0 +Ta 1.9 0.0 1.9 0.0 0.0 0.0 +Ta 0.0 1.9 1.9 0.0 0.0 0.0 +4 +Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.453929 stress="713769.5499999999 0.0 0.0 0.0 713769.5499999999 -0.0 0.0 -0.0 713769.5499999999" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.95 1.95 0.0 0.0 0.0 0.0 +Ta 1.95 0.0 1.95 0.0 0.0 0.0 +Ta 0.0 1.95 1.95 0.0 0.0 0.0 +4 +Lattice = "4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.686077 stress="-325547.88 0.0 0.0 0.0 -325547.88 0.0 0.0 0.0 -325547.88" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.35 2.35 0.0 0.0 0.0 0.0 +Ta 2.35 0.0 2.35 0.0 0.0 0.0 +Ta 0.0 2.35 2.35 0.0 0.0 0.0 +4 +Lattice = "5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.224653 stress="-312088.68 0.0 0.0 0.0 -312088.68 0.0 0.0 0.0 -312088.68" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.65 2.65 0.0 0.0 0.0 0.0 +Ta 2.65 0.0 2.65 0.0 0.0 0.0 +Ta 0.0 2.65 2.65 0.0 0.0 0.0 +4 +Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.862709 stress="2990127.38 0.0 0.0 0.0 2990127.38 -0.0 0.0 -0.0 2990127.38" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.75 1.75 0.0 0.0 0.0 0.0 +Ta 1.75 0.0 1.75 0.0 0.0 0.0 +Ta 0.0 1.75 1.75 0.0 0.0 0.0 +4 +Lattice = "5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.519883 stress="-222839.06 0.0 -0.0 0.0 -222839.06 -0.0 -0.0 -0.0 -222839.06" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.9 2.9 0.0 0.0 0.0 0.0 +Ta 2.9 0.0 2.9 0.0 0.0 0.0 +Ta 0.0 2.9 2.9 0.0 0.0 0.0 +4 +Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.463071 stress="7429287.470000001 0.0 -0.0 0.0 7429287.470000001 -0.0 -0.0 -0.0 7429287.470000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.6 1.6 0.0 0.0 0.0 0.0 +Ta 1.6 0.0 1.6 0.0 0.0 0.0 +Ta 0.0 1.6 1.6 0.0 0.0 0.0 +4 +Lattice = "5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.59595 stress="-295489.55 0.0 0.0 0.0 -295489.55 -0.0 0.0 -0.0 -295489.55" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.7 2.7 0.0 0.0 0.0 0.0 +Ta 2.7 0.0 2.7 0.0 0.0 0.0 +Ta 0.0 2.7 2.7 0.0 0.0 0.0 +4 +Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.100466 stress="426831.86 0.0 -0.0 0.0 426831.86 0.0 -0.0 0.0 426831.86" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.0 2.0 0.0 0.0 0.0 0.0 +Ta 2.0 0.0 2.0 0.0 0.0 0.0 +Ta 0.0 2.0 2.0 0.0 0.0 0.0 +4 +Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.052258 stress="204707.15999999997 -0.0 0.0 -0.0 204707.15999999997 -0.0 0.0 -0.0 204707.15999999997" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.05 2.05 0.0 0.0 0.0 0.0 +Ta 2.05 0.0 2.05 0.0 0.0 0.0 +Ta 0.0 2.05 2.05 0.0 0.0 0.0 +4 +Lattice = "5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.001189 stress="-277646.68 0.0 0.0 0.0 -277646.68 -0.0 0.0 -0.0 -277646.68" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.75 2.75 0.0 0.0 0.0 0.0 +Ta 2.75 0.0 2.75 0.0 0.0 0.0 +Ta 0.0 2.75 2.75 0.0 0.0 0.0 +4 +Lattice = "6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.8504 stress="-187574.33000000002 -0.0 -0.0 -0.0 -187574.33000000002 0.0 -0.0 0.0 -187574.33000000002" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 3.0 3.0 0.0 0.0 0.0 0.0 +Ta 3.0 0.0 3.0 0.0 0.0 0.0 +Ta 0.0 3.0 3.0 0.0 0.0 0.0 +4 +Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.164691 stress="5458905.82 0.0 -0.0 0.0 5458905.82 0.0 -0.0 0.0 5458905.82" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.65 1.65 0.0 0.0 0.0 0.0 +Ta 1.65 0.0 1.65 0.0 0.0 0.0 +Ta 0.0 1.65 1.65 0.0 0.0 0.0 +4 +Lattice = "5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.150343 stress="-204945.0 0.0 -0.0 0.0 -204945.0 0.0 -0.0 0.0 -204945.0" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.95 2.95 0.0 0.0 0.0 0.0 +Ta 2.95 0.0 2.95 0.0 0.0 0.0 +Ta 0.0 2.95 2.95 0.0 0.0 0.0 +4 +Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426795 stress="36447.14 -0.0 0.0 -0.0 36447.14 -0.0 0.0 -0.0 36447.14" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.1 2.1 0.0 0.0 0.0 0.0 +Ta 2.1 0.0 2.1 0.0 0.0 0.0 +Ta 0.0 2.1 2.1 0.0 0.0 0.0 +4 +Lattice = "5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.451145 stress="-259709.67 0.0 0.0 0.0 -259709.67 -0.0 0.0 -0.0 -259709.67" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.8 2.8 0.0 0.0 0.0 0.0 +Ta 2.8 0.0 2.8 0.0 0.0 0.0 +Ta 0.0 2.8 2.8 0.0 0.0 0.0 +4 +Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=40.341566 stress="13905054.1 0.0 0.0 0.0 13905054.1 0.0 0.0 0.0 13905054.1" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.5 1.5 0.0 0.0 0.0 0.0 +Ta 1.5 0.0 1.5 0.0 0.0 0.0 +Ta 0.0 1.5 1.5 0.0 0.0 0.0 +4 +Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.617912 stress="10138102.870000001 -0.0 0.0 -0.0 10138102.870000001 -0.0 0.0 -0.0 10138102.870000001" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.55 1.55 0.0 0.0 0.0 0.0 +Ta 1.55 0.0 1.55 0.0 0.0 0.0 +Ta 0.0 1.55 1.55 0.0 0.0 0.0 +4 +Lattice = "5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.954384 stress="-241322.06 0.0 -0.0 0.0 -241322.06 0.0 -0.0 0.0 -241322.06" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.85 2.85 0.0 0.0 0.0 0.0 +Ta 2.85 0.0 2.85 0.0 0.0 0.0 +Ta 0.0 2.85 2.85 0.0 0.0 0.0 +4 +Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.323696 stress="-90447.06999999999 0.0 0.0 0.0 -90447.06999999999 -0.0 0.0 -0.0 -90447.06999999999" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.15 2.15 0.0 0.0 0.0 0.0 +Ta 2.15 0.0 2.15 0.0 0.0 0.0 +Ta 0.0 2.15 2.15 0.0 0.0 0.0 +4 +Lattice = "4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.828947 stress="-183778.61 0.0 0.0 0.0 -183778.61 0.0 0.0 0.0 -183778.61" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.2 2.2 0.0 0.0 0.0 0.0 +Ta 2.2 0.0 2.2 0.0 0.0 0.0 +Ta 0.0 2.2 2.2 0.0 0.0 0.0 +4 +Lattice = "5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16029 stress="-345892.4 -0.0 -0.0 -0.0 -345892.4 0.0 -0.0 0.0 -345892.4" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.5 2.5 0.0 0.0 0.0 0.0 +Ta 2.5 0.0 2.5 0.0 0.0 0.0 +Ta 0.0 2.5 2.5 0.0 0.0 0.0 +4 +Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.919741 stress="2180370.41 0.0 0.0 0.0 2180370.41 -0.0 0.0 -0.0 2180370.41" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.8 1.8 0.0 0.0 0.0 0.0 +Ta 1.8 0.0 1.8 0.0 0.0 0.0 +Ta 0.0 1.8 1.8 0.0 0.0 0.0 +4 +Lattice = "4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.272675 stress="-341505.95 0.0 0.0 0.0 -341505.95 -0.0 0.0 -0.0 -341505.95" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.4 2.4 0.0 0.0 0.0 0.0 +Ta 2.4 0.0 2.4 0.0 0.0 0.0 +Ta 0.0 2.4 2.4 0.0 0.0 0.0 +4 +Lattice = "4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.753322 stress="-347458.42 0.0 -0.0 0.0 -347458.42 0.0 -0.0 0.0 -347458.42" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.45 2.45 0.0 0.0 0.0 0.0 +Ta 2.45 0.0 2.45 0.0 0.0 0.0 +Ta 0.0 2.45 2.45 0.0 0.0 0.0 +4 +Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.547435 stress="1562535.85 0.0 0.0 0.0 1562535.85 -0.0 0.0 -0.0 1562535.85" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 1.85 1.85 0.0 0.0 0.0 0.0 +Ta 1.85 0.0 1.85 0.0 0.0 0.0 +Ta 0.0 1.85 1.85 0.0 0.0 0.0 +4 +Lattice = "5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.52595 stress="-338327.71 -0.0 -0.0 -0.0 -338327.71 0.0 -0.0 0.0 -338327.71" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.55 2.55 0.0 0.0 0.0 0.0 +Ta 2.55 0.0 2.55 0.0 0.0 0.0 +Ta 0.0 2.55 2.55 0.0 0.0 0.0 +4 +Lattice = "4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.016087 stress="-250456.02 -0.0 -0.0 -0.0 -250456.02 0.0 -0.0 0.0 -250456.02" +Ta 0.0 0.0 0.0 0.0 0.0 0.0 +Ta 2.25 2.25 0.0 0.0 0.0 0.0 +Ta 2.25 0.0 2.25 0.0 0.0 0.0 +Ta 0.0 2.25 2.25 0.0 0.0 0.0 diff --git a/examples/PACKAGES/pod/Ta/in.fitpod b/examples/PACKAGES/pod/Ta/in.fitpod new file mode 100644 index 0000000000..7b932558ea --- /dev/null +++ b/examples/PACKAGES/pod/Ta/in.fitpod @@ -0,0 +1,5 @@ +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod + diff --git a/examples/PACKAGES/pod/Ta/in.pod b/examples/PACKAGES/pod/Ta/in.pod new file mode 100644 index 0000000000..866ee40549 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/in.pod @@ -0,0 +1,47 @@ +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + + diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 new file mode 100644 index 0000000000..fa625116f3 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 @@ -0,0 +1,114 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +fitting regularization parameter: 1e-10 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 223201 +size of int memory: 14709 +size of descriptor matrix: 32 x 32 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Least-Squares Fitting **************** +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 +Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 +Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 +Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 +Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 +GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 +GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 +Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 +Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 +Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.012917 0.025797 0.122473 0.260052 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 new file mode 100644 index 0000000000..18c7775bd7 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 @@ -0,0 +1,114 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: XYZ +path to test data set: XYZ +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +fitting regularization parameter: 1e-10 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 223201 +size of int memory: 14709 +size of descriptor matrix: 32 x 32 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Least-Squares Fitting **************** +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 +Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 +Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 +Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 +Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 +GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 +GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 +Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 +Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 +Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.012917 0.025797 0.122473 0.260052 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 new file mode 100644 index 0000000000..e7c52bfd13 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.841512 0 -11.803037 -15933.622 + 10 296.91721 -11.841117 0 -11.803037 -15691.904 + 20 287.83555 -11.839952 0 -11.803037 -14982.977 + 30 273.25574 -11.838082 0 -11.803037 -13853.44 + 40 253.98821 -11.835611 0 -11.803037 -12375.459 + 50 231.10664 -11.832676 0 -11.803037 -10639.774 + 60 205.8844 -11.829441 0 -11.803037 -8747.2222 + 70 179.71599 -11.826085 0 -11.803037 -6799.8371 + 80 154.02711 -11.822791 0 -11.803037 -4892.7805 + 90 130.17821 -11.819732 0 -11.803036 -3108.1226 + 100 109.36842 -11.817063 0 -11.803036 -1510.9592 +Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms + +Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/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 | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 +Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 +Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 +Other | | 0.0001254 | | | 0.01 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 new file mode 100644 index 0000000000..8d3496f563 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coeff.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 0 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 0 +total number of descriptors for all potentials: 32 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.841512 0 -11.803037 -15933.622 + 10 296.91721 -11.841117 0 -11.803037 -15691.904 + 20 287.83555 -11.839952 0 -11.803037 -14982.977 + 30 273.25574 -11.838082 0 -11.803037 -13853.44 + 40 253.98821 -11.835611 0 -11.803037 -12375.459 + 50 231.10664 -11.832676 0 -11.803037 -10639.774 + 60 205.8844 -11.829441 0 -11.803037 -8747.2222 + 70 179.71599 -11.826085 0 -11.803037 -6799.8371 + 80 154.02711 -11.822791 0 -11.803037 -4892.7805 + 90 130.17821 -11.819732 0 -11.803036 -3108.1226 + 100 109.36842 -11.817063 0 -11.803036 -1510.9592 +Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms + +Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 +Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 +Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 +Other | | 0.0009598 | | | 0.22 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod new file mode 100644 index 0000000000..de76b2e90e --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod @@ -0,0 +1,183 @@ +POD_coefficients: 182 +-4.35182 +3.57837 +2.25497 +4.84612 +-2.06319 +-1.17070 +-0.23842 +9.17160 +36.02366 +16.65304 +-141.18403 +37.17722 +0.46028 +-9.76148 +-0.03681 +15.64520 +2.29791 +0.02143 +2.69735 +-0.35336 +0.51108 +-2.36290 +0.18617 +-0.13079 +1.02666 +0.21514 +0.08075 +-0.28347 +-0.45059 +-0.24762 +-1.13671 +-0.30577 +0.60504 +0.31285 +-0.10639 +-0.06957 +0.21961 +-0.10426 +0.80318 +-11.41460 +-10.26102 +-0.03887 +-18.86071 +-4.47372 +-1.76858 +-0.92503 +0.42654 +0.35849 +0.56611 +-0.79354 +5.65136 +8.75283 +-6.22283 +-4.34623 +10.20031 +6.53360 +7.16688 +2.19236 +5.90789 +3.52173 +7.97264 +0.21104 +-0.01015 +0.01023 +0.03088 +0.10222 +0.05366 +-0.08037 +-3.17612 +-3.45669 +-0.79282 +-2.38323 +-0.69797 +-1.44780 +-0.03351 +-0.05645 +0.01901 +-0.01923 +0.05401 +-0.02095 +1.45651 +1.58812 +1.41188 +2.18122 +3.04893 +1.09294 +3.03781 +1.07249 +0.50262 +0.81150 +0.35997 +0.64602 +-0.04245 +0.00113 +-0.02894 +0.04382 +-0.06556 +0.00052 +4.67541 +0.11812 +1.52428 +-0.17075 +0.20231 +0.36857 +0.61744 +0.20190 +-0.00816 +0.16194 +-0.12948 +-0.02136 +-2.19271 +0.62510 +0.20030 +-0.27621 +-0.58116 +-0.21792 +-1.82295 +-0.32166 +-0.64550 +-0.11580 +-0.02438 +-0.08057 +0.19538 +0.04119 +0.00323 +0.06530 +-0.02547 +-0.01404 +0.22336 +-0.48191 +-0.10715 +-0.25685 +-0.65069 +-0.31428 +-0.06947 +0.11924 +0.05467 +0.12105 +-0.03980 +-0.00295 +-2.14413 +0.82345 +0.23083 +-0.24925 +-0.36678 +-0.16709 +1.20410 +-0.47756 +-0.11104 +0.09587 +0.03722 +0.00309 +-0.29879 +-0.06463 +-0.10236 +-0.02276 +-0.06012 +-0.02985 +12.06876 +-3.39995 +0.85590 +-0.77481 +-1.13392 +-0.40511 +-0.08005 +-0.07162 +-0.05978 +-0.02407 +-0.06031 +-0.02307 +-10.24105 +2.49356 +-1.14052 +0.70453 +0.99988 +0.33862 +2.43469 +-1.16557 +-0.23708 +0.03482 +-0.05280 +-0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod new file mode 100644 index 0000000000..2aed5d60dd --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_data.pod @@ -0,0 +1,20 @@ +file_format extxyz +file_extension xyz + +path_to_training_data_set "../Ta/XYZ" +path_to_test_data_set "../Ta/XYZ" + +fitting_weight_energy 100.0 +fitting_weight_force 1.0 +fitting_regularization_parameter 1e-10 + +error_analysis_for_training_data_set 1 +error_analysis_for_test_data_set 0 + +# Add the following basename to the name of output files +basename_for_output_files Ta + +# number of digits after the decimal point for pod coefficients +precision_for_pod_coefficients 5 + + diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod new file mode 100644 index 0000000000..adfe772d10 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod @@ -0,0 +1,33 @@ +# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 +# chemical element symbols +species Ta + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 1.0 + +# outer cut-off radius +rcut 5.0 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_number_angular_basis_functions 5 + +# four-body linear SNAP potential +fourbody_snap_twojmax 0 + +# quadratic POD potential +quadratic_pod_potential 1 + diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod new file mode 100644 index 0000000000..b87f585e66 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod @@ -0,0 +1,387 @@ +# Displaced_A15.xyz + config # atoms energy DFT energy energy error force DFT force force error + 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 + 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 + 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 + 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 + 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 + 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 + 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 + 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 + 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 +# Displaced_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 + 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 + 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 + 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 + 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 + 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 + 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 + 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 + 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 +# Displaced_FCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 + 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 + 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 + 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 + 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 + 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 + 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 + 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 + 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 +# Elastic_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07 + 29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06 + 30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06 + 31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07 + 32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07 + 33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07 + 34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06 + 35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06 + 36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07 + 37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07 + 38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07 + 39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06 + 40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06 + 41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07 + 42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06 + 43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07 + 44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06 + 45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07 + 46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07 + 47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06 + 48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06 + 49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06 + 50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06 + 51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07 + 52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06 + 53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06 + 54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06 + 55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07 + 56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07 + 57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06 + 58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07 + 59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07 + 60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07 + 61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06 + 62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06 + 63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06 + 64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07 + 65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07 + 66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06 + 67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06 + 68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06 + 69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06 + 70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07 + 71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07 + 72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06 + 73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06 + 74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07 + 75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07 + 76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07 + 77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06 + 78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06 + 79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06 + 80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07 + 81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07 + 82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07 + 83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06 + 84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06 + 85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06 + 86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06 + 87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06 + 88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06 + 89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06 + 90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07 + 91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07 + 92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07 + 93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06 + 94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06 + 95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06 + 96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07 + 97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07 + 98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06 + 99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06 + 100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07 + 101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06 + 102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07 + 103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06 + 104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07 + 105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06 + 106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06 + 107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07 + 108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06 + 109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07 + 110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06 + 111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07 + 112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07 + 113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07 + 114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06 + 115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07 + 116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07 + 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 + 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 + 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 + 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 + 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 + 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 + 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 + 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 + 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 + 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 + 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 +# Elastic_FCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791 + 129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515 + 130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05 + 131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05 + 132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05 + 133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05 + 134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518 + 135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366 + 136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712 + 137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05 + 138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05 + 139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988 + 140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05 + 141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05 + 142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112 + 143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938 + 144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05 + 145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05 + 146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05 + 147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204 + 148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05 + 149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421 + 150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05 + 151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834 + 152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05 + 153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331 + 154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222 + 155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464 + 156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461 + 157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05 + 158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05 + 159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868 + 160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709 + 161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05 + 162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876 + 163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05 + 164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05 + 165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05 + 166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563 + 167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933 + 168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 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1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619 + 212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05 + 213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718 + 214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192 + 215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05 + 216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05 + 217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 + 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 + 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 + 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 + 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 + 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 + 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 + 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 + 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 + 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 + 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 +# GSF_110.xyz + config # atoms energy DFT energy energy error force DFT force force error + 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 + 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 + 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 + 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 + 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 + 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 + 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 + 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 + 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 + 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 + 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 + 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 + 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 + 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 + 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 + 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 + 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 + 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 + 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 + 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 + 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 + 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 +# GSF_112.xyz + config # atoms energy DFT energy energy error force DFT force force error + 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 + 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 + 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 + 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 + 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 + 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 + 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 + 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 + 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 + 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 + 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 + 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 + 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 + 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 + 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 + 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 + 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 + 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 + 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 + 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 + 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 + 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 +# Liquid.xyz + config # atoms energy DFT energy energy error force DFT force force error + 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 + 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 + 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 +# Surface.xyz + config # atoms energy DFT energy energy error force DFT force force error + 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 + 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 + 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 + 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 + 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 + 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 + 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 +# Volume_A15.xyz + config # atoms energy DFT energy energy error force DFT force force error + 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 + 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 + 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 + 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 + 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 + 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 + 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 + 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 + 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 + 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 + 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 + 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 + 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 + 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 + 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 + 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 + 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 + 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 + 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 + 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 + 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 + 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 + 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 + 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 + 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 + 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 + 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 + 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 + 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 + 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 +# Volume_BCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 + 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 + 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 + 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 + 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 + 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 + 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 + 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 + 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 + 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 + 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 + 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 + 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 + 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 + 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 + 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 + 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 + 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 + 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 + 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 + 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 +# Volume_FCC.xyz + config # atoms energy DFT energy energy error force DFT force force error + 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 + 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 + 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 + 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 + 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 + 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 + 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 + 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 + 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 + 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 + 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 + 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 + 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 + 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 + 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 + 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 + 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 + 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 + 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 + 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 + 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 + 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 + 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 + 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 + 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 + 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 + 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 + 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 + 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 + 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 + 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod new file mode 100644 index 0000000000..b375be15d6 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod @@ -0,0 +1,20 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 +Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 +Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 +Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 +Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 +GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 +GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 +Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 +Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 +Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.001053 0.002171 0.059051 0.106960 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod new file mode 100644 index 0000000000..7b932558ea --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/in.fitpod @@ -0,0 +1,5 @@ +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod + diff --git a/examples/PACKAGES/pod/Ta_Quadratic/in.pod b/examples/PACKAGES/pod/Ta_Quadratic/in.pod new file mode 100644 index 0000000000..bde2df00a1 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/in.pod @@ -0,0 +1,47 @@ +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + + diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 new file mode 100644 index 0000000000..751bb0ffd8 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 @@ -0,0 +1,114 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 1 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 150 +total number of descriptors for all potentials: 182 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: ../Ta/XYZ +path to test data set: ../Ta/XYZ +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +fitting regularization parameter: 1e-10 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 223201 +size of int memory: 14709 +size of descriptor matrix: 182 x 182 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Least-Squares Fitting **************** +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 +Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 +Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 +Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 +Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 +GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 +GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 +Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 +Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 +Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.001053 0.002171 0.059051 0.106960 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 new file mode 100644 index 0000000000..6de2055d56 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 @@ -0,0 +1,114 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate fitpod for POD potential + +units metal +fitpod Ta_param.pod Ta_data.pod +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 1 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 150 +total number of descriptors for all potentials: 182 +**************** End of POD Potentials **************** + +**************** Begin of Data File **************** +file format: extxyz +file extension: xyz +path to training data set: ../Ta/XYZ +path to test data set: ../Ta/XYZ +training fraction: 1 +test fraction: 1 +randomize training data set: 1 +randomize test data set: 1 +error analysis for training data set: 1 +error analysis for test data set: 0 +energy/force calculation for training data set: 0 +energy/force calculation for test data set: 0 +fitting weight for energy: 100 +fitting weight for force: 1 +fitting weight for stress: 0 +fitting regularization parameter: 1e-10 +**************** End of Data File **************** +**************** Begin of Training Data Set **************** +--------------------------------------------------------------- + data file | number of configurations | number of atoms +--------------------------------------------------------------- + Displaced_A15.xyz | 9 | 576 + Displaced_BCC.xyz | 9 | 486 + Displaced_FCC.xyz | 9 | 432 + Elastic_BCC.xyz | 100 | 200 + Elastic_FCC.xyz | 100 | 400 + GSF_110.xyz | 22 | 528 + GSF_112.xyz | 22 | 660 + Liquid.xyz | 3 | 300 + Surface.xyz | 7 | 236 + Volume_A15.xyz | 30 | 240 + Volume_BCC.xyz | 21 | 42 + Volume_FCC.xyz | 31 | 124 +--------------------------------------------------------------- +number of files: 12 +number of configurations in all files: 363 +number of atoms in all files: 4224 +minimum number of atoms: 2 +maximum number of atoms: 100 +**************** End of Training Data Set **************** +**************** Begin of Memory Allocation **************** +maximum number of atoms in periodic domain: 100 +maximum number of atoms in extended domain: 2700 +maximum number of neighbors in extended domain: 270000 +size of double memory: 223201 +size of int memory: 14709 +size of descriptor matrix: 182 x 182 +**************** End of Memory Allocation **************** +**************** Begin of Least-Squares Fitting **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Least-Squares Fitting **************** +**************** Begin of Error Calculation **************** +Configuration: # 1 +Configuration: # 101 +Configuration: # 201 +Configuration: # 301 +**************** End of Error Calculation **************** +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------- +Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 +Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 +Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 +Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 +Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 +GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 +GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 +Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 +Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 +Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 +--------------------------------------------------------------------------------------------------- +All files 363 4224 0.001053 0.002171 0.059051 0.106960 +--------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 new file mode 100644 index 0000000000..08b43e2262 --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 1 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 150 +total number of descriptors for all potentials: 182 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.847697 0 -11.809222 13502.169 + 10 296.47494 -11.847245 0 -11.809222 13529.584 + 20 286.0918 -11.845913 0 -11.809222 13613.884 + 30 269.42275 -11.843776 0 -11.809222 13759.746 + 40 247.39423 -11.84095 0 -11.809222 13972.073 + 50 221.23976 -11.837596 0 -11.809222 14253.202 + 60 192.43252 -11.833901 0 -11.809222 14600.367 + 70 162.59874 -11.830075 0 -11.809221 15004.156 + 80 133.41531 -11.826332 0 -11.809221 15448.418 + 90 106.49785 -11.82288 0 -11.809221 15911.638 + 100 83.288219 -11.819903 0 -11.809221 16369.373 +Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms + +Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 +Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 +Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 +Other | | 0.0001446 | | | 0.01 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 new file mode 100644 index 0000000000..d94755ed0e --- /dev/null +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (22 Dec 2022) + using 1 OpenMP thread(s) per MPI task +# Demonstrate POD Ta potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.316 3.316 3.316 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + + +# POD potential +pair_style pod +pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta +Reading potential file Ta_param.pod with DATE: 2022-11-30 +**************** Begin of POD Potentials **************** +species: Ta +periodic boundary conditions: 1 1 1 +inner cut-off radius: 1 +outer cut-off radius: 5 +bessel polynomial degree: 3 +inverse polynomial degree: 6 +one-body potential: 1 +two-body potential: 3 6 6 +three-body potential: 3 6 5 5 +four-body SNAP potential: 0 0 +quadratic POD potential: 1 +number of basis functions for one-body potential: 1 +number of basis functions for two-body potential: 6 +number of basis functions for three-body potential: 25 +number of basis functions for four-body potential: 0 +number of descriptors for one-body potential: 1 +number of descriptors for two-body potential: 6 +number of descriptors for three-body potential: 25 +number of descriptors for four-body potential: 0 +number of descriptors for quadratic POD potential: 150 +total number of descriptors for all potentials: 182 +**************** End of POD Potentials **************** + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -11.847697 0 -11.809222 13502.169 + 10 296.47494 -11.847245 0 -11.809222 13529.584 + 20 286.0918 -11.845913 0 -11.809222 13613.884 + 30 269.42275 -11.843776 0 -11.809222 13759.746 + 40 247.39423 -11.84095 0 -11.809222 13972.073 + 50 221.23976 -11.837596 0 -11.809222 14253.202 + 60 192.43252 -11.833901 0 -11.809222 14600.367 + 70 162.59874 -11.830075 0 -11.809221 15004.156 + 80 133.41531 -11.826332 0 -11.809221 15448.418 + 90 106.49785 -11.82288 0 -11.809221 15911.638 + 100 83.288219 -11.819903 0 -11.809221 16369.373 +Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms + +Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 +Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 +Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 +Other | | 0.0007341 | | | 0.17 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template deleted file mode 100644 index 7269e3a269..0000000000 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template +++ /dev/null @@ -1,456 +0,0 @@ -molecule template: end of chain plus polymerized styrene - -46 atoms -48 bonds -81 angles -121 dihedrals -35 impropers -1 fragments - -Fragments - -create_fit 34 44 - -Types - -1 1 -2 2 -3 1 -4 5 -5 1 -6 2 -7 1 -8 2 -9 1 -10 2 -11 1 -12 2 -13 2 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20.738701 1.582900 -1.309300 -7 21.670700 -0.376100 -1.309300 -8 20.738701 -0.915100 -1.309300 -9 22.900700 -1.086100 -1.309300 -10 22.900700 -2.163100 -1.309300 -11 24.130699 -0.376100 -1.309300 -12 25.062700 -0.915100 -1.309300 -13 23.766701 3.658900 -0.952300 -14 21.622700 3.802900 -1.871300 -15 21.672701 4.544900 -1.970300 -16 20.979700 2.979900 -2.165300 -17 13.465800 0.682500 -1.658900 -18 14.397800 1.221500 -1.658900 -19 12.235800 1.392500 -1.658900 -20 12.235800 2.892500 -1.658900 -21 11.005800 0.682500 -1.658900 -22 10.073800 1.221500 -1.658900 -23 11.005800 -0.737500 -1.658900 -24 10.073800 -1.276500 -1.658900 -25 12.235800 -1.447500 -1.658900 -26 12.235800 -2.524500 -1.658900 -27 13.465800 -0.737500 -1.658900 -28 14.397800 -1.276500 -1.658900 -29 13.101800 3.297500 -1.301900 -30 10.957800 3.441500 -2.220900 -31 18.663500 0.855500 -1.372100 -32 19.595501 1.394500 -1.372100 -33 17.433500 1.565500 -1.372100 -34 17.433500 3.065500 -1.372100 -35 16.203501 0.855500 -1.372100 -36 15.271500 1.394500 -1.372100 -37 16.203501 -0.564500 -1.372100 -38 15.271500 -1.103500 -1.372100 -39 17.433500 -1.274500 -1.372100 -40 17.433500 -2.351500 -1.372100 -41 18.663500 -0.564500 -1.372100 -42 19.595501 -1.103500 -1.372100 -43 18.299500 3.470500 -1.015100 -44 16.155500 3.614500 -1.934100 -45 16.205500 4.356500 -2.033100 -46 15.512500 2.791500 -2.228100 - -Bonds - -1 1 1 2 -2 2 1 3 -3 2 1 11 -4 11 3 4 -5 2 3 5 -6 12 13 4 -7 13 4 14 -8 1 5 6 -9 2 5 7 -10 1 7 8 -11 2 7 9 -12 1 9 10 -13 2 9 11 -14 1 11 12 -15 10 15 14 -16 10 16 14 -17 9 14 34 -18 1 17 18 -19 2 17 19 -20 2 17 27 -21 7 19 20 -22 2 19 21 -23 8 29 20 -24 9 30 20 -25 9 44 20 -26 1 21 22 -27 2 21 23 -28 1 23 24 -29 2 23 25 -30 1 25 26 -31 2 25 27 -32 1 27 28 -33 1 31 32 -34 2 31 33 -35 2 31 41 -36 7 33 34 -37 2 33 35 -38 8 43 34 -39 9 44 34 -40 1 35 36 -41 2 35 37 -42 1 37 38 -43 2 37 39 -44 1 39 40 -45 2 39 41 -46 1 41 42 -47 10 45 44 -48 10 46 44 - -Angles - -1 1 3 1 2 -2 1 11 1 2 -3 2 3 1 11 -4 17 1 3 4 -5 2 1 3 5 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a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.molecule_template b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.molecule_template new file mode 100644 index 0000000000..62b42afd3e --- /dev/null +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.molecule_template @@ -0,0 +1,489 @@ +molecule template: end of chain plus polymerized styrene + + 46 atoms + 48 bonds + 81 angles + 121 dihedrals + 19 impropers + 1 fragments + +Fragments + + create_fit 34 44 + +Coords + + 1 24.130699158 1.043900013 -1.309299946 + 2 25.062700272 1.582900047 -1.309299946 + 3 22.900699615 1.753900051 -1.309299946 + 4 22.900699615 3.253900051 -1.309299946 + 5 21.670700073 1.043900013 -1.309299946 + 6 20.738700867 1.582900047 -1.309299946 + 7 21.670700073 -0.376100004 -1.309299946 + 8 20.738700867 -0.915099978 -1.309299946 + 9 22.900699615 -1.086099982 -1.309299946 + 10 22.900699615 -2.163100004 -1.309299946 + 11 24.130699158 -0.376100004 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a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_pre.molecule_template b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_pre.molecule_template new file mode 100644 index 0000000000..2ef1453d72 --- /dev/null +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_pre.molecule_template @@ -0,0 +1,319 @@ +molecule template: end of styrene chain + + 30 atoms + 31 bonds + 51 angles + 73 dihedrals + 13 impropers + +Coords + + 1 59.899810791 62.733695984 59.098842621 + 2 61.419700623 63.421165466 59.528743744 + 3 60.864753723 62.917243958 59.559719086 + 4 62.139820099 61.410118103 60.810649872 + 5 60.036457062 57.160030365 60.319587708 + 6 59.734195709 58.187065125 60.205623627 + 7 57.645748138 57.712432861 59.860111237 + 8 58.374088287 58.501342773 59.944221497 + 9 56.943000793 60.093170166 59.595561981 + 10 57.974277496 59.855777740 59.793716431 + 11 58.632312775 61.922969818 59.790649414 + 12 58.934574127 60.895935059 59.904613495 + 13 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cp-c1-c2 30 20 19 + 38 hc-c1-cp 29 20 19 + 39 hc-c1-c2 29 20 30 + 40 hc-cp-cp 22 21 19 + 41 cp-cp-cp 19 21 23 + 42 hc-cp-cp 22 21 23 + 43 hc-cp-cp 24 23 21 + 44 cp-cp-cp 21 23 25 + 45 hc-cp-cp 24 23 25 + 46 hc-cp-cp 26 25 23 + 47 cp-cp-cp 23 25 27 + 48 hc-cp-cp 26 25 27 + 49 cp-cp-cp 17 27 25 + 50 hc-cp-cp 28 27 17 + 51 hc-cp-cp 28 27 25 + +Dihedrals + + 1 hc-c1-c2-hc 1 3 13 4 + 2 cp-c1-c2-hc 1 3 13 14 + 3 hc-c1-c2-hc 2 3 13 4 + 4 cp-c1-c2-hc 2 3 13 14 + 5 hc-c1-c2-c1 20 3 13 4 + 6 cp-c1-c2-c1 20 3 13 14 + 7 cp-c1-c2-hc 1 3 20 19 + 8 c2-c1-c2-hc 1 3 20 30 + 9 hc-c1-c2-hc 1 3 20 29 + 10 cp-c1-c2-hc 2 3 20 19 + 11 c2-c1-c2-hc 2 3 20 30 + 12 hc-c1-c2-hc 2 3 20 29 + 13 cp-c1-c2-c1 13 3 20 19 + 14 c2-c1-c2-c1 13 3 20 30 + 15 hc-c1-c2-c1 13 3 20 29 + 16 hc-cp-cp-hc 5 6 8 7 + 17 hc-cp-cp-cp 5 6 8 10 + 18 hc-cp-cp-cp 7 8 6 16 + 19 cp-cp-cp-cp 16 6 8 10 + 20 hc-cp-cp-cp 5 6 16 14 + 21 hc-cp-cp-hc 5 6 16 15 + 22 cp-cp-cp-cp 8 6 16 14 + 23 hc-cp-cp-cp 15 16 6 8 + 24 hc-cp-cp-cp 9 10 8 6 + 25 cp-cp-cp-cp 6 8 10 12 + 26 hc-cp-cp-hc 7 8 10 9 + 27 hc-cp-cp-cp 7 8 10 12 + 28 hc-cp-cp-cp 11 12 10 8 + 29 cp-cp-cp-cp 8 10 12 14 + 30 hc-cp-cp-hc 9 10 12 11 + 31 hc-cp-cp-cp 9 10 12 14 + 32 cp-cp-cp-c1 10 12 14 13 + 33 cp-cp-cp-cp 10 12 14 16 + 34 hc-cp-cp-c1 11 12 14 13 + 35 hc-cp-cp-cp 11 12 14 16 + 36 cp-cp-c1-c2 12 14 13 3 + 37 cp-cp-c1-c2 16 14 13 3 + 38 cp-cp-c1-hc 12 14 13 4 + 39 cp-cp-c1-hc 16 14 13 4 + 40 cp-cp-cp-cp 12 14 16 6 + 41 hc-cp-cp-cp 15 16 14 12 + 42 cp-cp-cp-c1 6 16 14 13 + 43 hc-cp-cp-c1 15 16 14 13 + 44 hc-cp-cp-c1 18 17 19 20 + 45 hc-cp-cp-cp 18 17 19 21 + 46 cp-cp-cp-c1 27 17 19 20 + 47 cp-cp-cp-cp 27 17 19 21 + 48 hc-cp-cp-cp 18 17 27 25 + 49 hc-cp-cp-hc 18 17 27 28 + 50 cp-cp-cp-cp 19 17 27 25 + 51 hc-cp-cp-cp 28 27 17 19 + 52 cp-cp-c1-c2 17 19 20 3 + 53 cp-cp-c1-c2 17 19 20 30 + 54 cp-cp-c1-hc 17 19 20 29 + 55 cp-cp-c1-c2 21 19 20 3 + 56 cp-cp-c1-c2 21 19 20 30 + 57 cp-cp-c1-hc 21 19 20 29 + 58 hc-cp-cp-cp 22 21 19 17 + 59 cp-cp-cp-cp 17 19 21 23 + 60 hc-cp-cp-c1 22 21 19 20 + 61 cp-cp-cp-c1 23 21 19 20 + 62 hc-cp-cp-cp 24 23 21 19 + 63 cp-cp-cp-cp 19 21 23 25 + 64 hc-cp-cp-hc 22 21 23 24 + 65 hc-cp-cp-cp 22 21 23 25 + 66 hc-cp-cp-cp 26 25 23 21 + 67 cp-cp-cp-cp 21 23 25 27 + 68 hc-cp-cp-hc 24 23 25 26 + 69 hc-cp-cp-cp 24 23 25 27 + 70 cp-cp-cp-cp 23 25 27 17 + 71 hc-cp-cp-cp 28 27 25 23 + 72 hc-cp-cp-cp 26 25 27 17 + 73 hc-cp-cp-hc 26 25 27 28 + +Impropers + + 1 hc-cp-cp-cp 5 6 8 16 + 2 hc-cp-cp-cp 7 8 6 10 + 3 hc-cp-cp-cp 9 10 8 12 + 4 hc-cp-cp-cp 11 12 10 14 + 5 hc-c1-cp-c2 4 13 3 14 + 6 cp-cp-cp-c1 12 14 16 13 + 7 hc-cp-cp-cp 15 16 14 6 + 8 hc-cp-cp-cp 18 17 19 27 + 9 cp-cp-cp-c1 17 19 21 20 + 10 hc-cp-cp-cp 22 21 19 23 + 11 hc-cp-cp-cp 24 23 21 25 + 12 hc-cp-cp-cp 26 25 23 27 + 13 hc-cp-cp-cp 28 27 25 17 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene index 6e34fd2a67..b17b321fe5 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene @@ -6,9 +6,7 @@ boundary p p p atom_style full -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 +pair_style lj/class2/coul/cut 8.5 angle_style class2 @@ -27,13 +25,13 @@ read_data trimer.data & extra/improper/per/atom 25 & extra/special/per/atom 25 -molecule mol1 grow_styrene_pre.data_template -molecule mol2 grow_styrene_post.data_template +molecule mol1 grow_styrene_pre.molecule_template +molecule mol2 grow_styrene_post.molecule_template fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map & modify_create fit create_fit overlap 2.0 & - stabilize_steps 100 max_rxn 30 + stabilize_steps 200 max_rxn 30 fix 1 statted_grp_REACT nvt temp $T $T 100 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1 b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1 deleted file mode 100644 index 5f1f2c6698..0000000000 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.1 +++ /dev/null @@ -1,196 +0,0 @@ -LAMMPS (24 Dec 2020) -Reading data file ... - orthogonal box = (50.000000 50.000000 50.000000) to (250.00000 250.00000 250.00000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 48 atoms - reading velocities ... - 48 velocities - scanning bonds ... - 8 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 33 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 50 bonds - reading angles ... - 84 angles - reading dihedrals ... - 127 dihedrals - reading impropers ... - 36 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 8 = max # of 1-3 neighbors - 17 = max # of 1-4 neighbors - 46 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.077 seconds -Read molecule template mol1: - 1 molecules - 30 atoms with max type 6 - 31 bonds with max type 10 - 51 angles with max type 16 - 73 dihedrals with max type 19 - 21 impropers with max type 7 -Read molecule template mol2: - 1 molecules - 46 atoms with max type 6 - 48 bonds with max type 13 - 81 angles with max type 22 - 121 dihedrals with max type 36 - 35 impropers with max type 9 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00060000000 (../kspace.cpp:324) - using 12-bit tables for long-range coulomb (../kspace.cpp:339) - G vector (1/distance) = 0.20144813 - grid = 45 45 45 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00053712952 - estimated relative force accuracy = 1.6175496e-06 - using double precision KISS FFT - 3d grid and FFT values/proc = 125000 91125 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 39 39 39 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 48.02 | 48.02 | 48.02 Mbytes -Step Temp Press Density f_myrxns[1] - 0 496.23742 0.9983211 6.4856516e-05 0 - 100 534.05394 -0.76952227 6.4856516e-05 0 - 200 552.2225 -0.55375493 6.4856516e-05 0 - 300 857.52834 -0.4272061 8.6475354e-05 1 - 400 714.10681 1.5004615 8.6475354e-05 1 - 500 678.19171 0.21965471 8.6475354e-05 1 - 600 572.3234 0.87879933 8.6475354e-05 1 - 700 996.17398 -0.24269717 0.00010809419 2 - 800 904.50395 1.3662054 0.00010809419 2 - 900 1097.1568 -2.2909907 0.00012971303 3 - 1000 954.08892 1.7705672 0.00012971303 3 - 1100 1102.0377 -1.7018446 0.00015133187 4 - 1200 1239.785 -0.30442903 0.00015133187 4 - 1300 1388.4127 1.3301175 0.00017295071 5 - 1400 1559.3853 1.6709729 0.00017295071 5 - 1500 1471.8623 0.8268427 0.00017295071 5 - 1600 1543.6793 2.1987908 0.00019456955 6 - 1700 1694.5595 0.48852817 0.00019456955 6 - 1800 1632.7737 -1.4617692 0.00021618839 7 - 1900 1922.6502 1.1664257 0.00021618839 7 - 2000 2223.503 -0.95799878 0.00023780722 8 - 2100 2142.6035 0.88444463 0.00025942606 9 - 2200 2298.8636 3.4239313 0.00025942606 9 - 2300 2252.4355 0.82167302 0.00025942606 9 - 2400 2321.0788 1.7499714 0.00025942606 9 - 2500 2095.6715 0.55288444 0.00025942606 9 - 2600 2136.0316 -3.833114 0.00025942606 9 - 2700 2466.3134 -2.2519511 0.00025942606 9 - 2800 2294.3454 1.0637304 0.00025942606 9 - 2900 2340.3891 1.3997049 0.0002810449 10 - 3000 2272.0013 -0.27591886 0.0002810449 10 - 3100 2333.9696 -0.11772138 0.0002810449 10 - 3200 2409.0946 -1.025473 0.0002810449 10 - 3300 2148.023 1.6752329 0.0002810449 10 - 3400 2267.636 -0.45297583 0.0002810449 10 - 3500 2457.622 0.35627297 0.0002810449 10 - 3600 2288.008 -15.516626 0.00030266374 11 - 3700 2458.2681 1.4571773 0.00030266374 11 - 3800 2566.7623 -29.140553 0.00032428258 12 - 3900 2839.4062 0.64583638 0.00032428258 12 - 4000 2893.9852 -52.954497 0.00034590142 13 - 4100 3021.3611 -65.03731 0.00036752025 14 - 4200 3002.7136 1.5750081 0.00036752025 14 - 4300 3218.6248 -120.74039 0.00038913909 15 - 4400 3345.1482 -0.96545269 0.00038913909 15 - 4500 3603.2429 1.2438833 0.00038913909 15 - 4600 3129.8814 -249.91806 0.00041075793 16 - 4700 3769.052 -289.24351 0.00043237677 17 - 4800 3560.4714 -3.1655406 0.00043237677 17 - 4900 3452.2717 -2.1270765 0.00043237677 17 - 5000 3594.3247 -523.48506 0.00045399561 18 - 5100 3578.4199 1.0009097 0.00045399561 18 - 5200 3822.1566 1.0526914 0.00047561445 19 - 5300 3901.8883 -0.14607602 0.00047561445 19 - 5400 4059.3644 -1.7789927 0.00049723329 20 - 5500 4163.6847 1.0240127 0.00049723329 20 - 5600 4109.1649 0.80199787 0.00049723329 20 - 5700 4391.2091 2.8730036 0.00049723329 20 - 5800 4279.6579 -0.36499822 0.00051885212 21 - 5900 4296.2695 -1.3064528 0.00051885212 21 - 6000 4065.3758 -2.0483224 0.00051885212 21 - 6100 4772.5362 -2.6814694 0.00054047096 22 - 6200 4627.029 2.999215 0.0005620898 23 - 6300 5120.7881 0.65372968 0.00058370864 24 - 6400 4588.9559 3.7570705 0.00058370864 24 - 6500 5008.7814 2.3595833 0.00060532748 25 - 6600 5195.0053 1.4641612 0.00060532748 25 - 6700 5622.293 -0.33396047 0.00062694632 26 - 6800 5515.1957 -4.234874 0.00062694632 26 - 6900 5156.7455 0.40171954 0.00064856516 27 - 7000 5120.1639 -1.6065245 0.00064856516 27 - 7100 5650.0327 0.94436323 0.00067018399 28 - 7200 5985.1115 -3.8940347 0.00069180283 29 - 7300 5983.197 0.5293568 0.00069180283 29 - 7400 6001.1559 -0.13712834 0.00071342167 30 - 7500 5889.2134 0.17230892 0.00071342167 30 - 7600 5797.31 2.0920058 0.00071342167 30 - 7700 5865.2783 -0.18556395 0.00071342167 30 - 7800 6207.0659 -5.6237083 0.00071342167 30 - 7900 5627.5108 -2.3718942 0.00071342167 30 - 8000 5823.9502 -0.85418578 0.00071342167 30 -Loop time of 184.87 on 1 procs for 8000 steps with 528 atoms - -Performance: 3.739 ns/day, 6.419 hours/ns, 43.274 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.3043 | 3.3043 | 3.3043 | 0.0 | 1.79 -Bond | 8.0003 | 8.0003 | 8.0003 | 0.0 | 4.33 -Kspace | 168.33 | 168.33 | 168.33 | 0.0 | 91.05 -Neigh | 4.6322 | 4.6322 | 4.6322 | 0.0 | 2.51 -Comm | 0.077927 | 0.077927 | 0.077927 | 0.0 | 0.04 -Output | 0.0020548 | 0.0020548 | 0.0020548 | 0.0 | 0.00 -Modify | 0.5005 | 0.5005 | 0.5005 | 0.0 | 0.27 -Other | | 0.02483 | | | 0.01 - -Nlocal: 528.000 ave 528 max 528 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 341.000 ave 341 max 341 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 35111.0 ave 35111 max 35111 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 35111 -Ave neighs/atom = 66.498106 -Ave special neighs/atom = 11.409091 -Neighbor list builds = 8000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:03:05 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4 b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4 deleted file mode 100644 index 8daa6d8161..0000000000 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.24Dec20.grow_styrene.g++.4 +++ /dev/null @@ -1,196 +0,0 @@ -LAMMPS (24 Dec 2020) -Reading data file ... - orthogonal box = (50.000000 50.000000 50.000000) to (250.00000 250.00000 250.00000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 48 atoms - reading velocities ... - 48 velocities - scanning bonds ... - 8 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 33 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 50 bonds - reading angles ... - 84 angles - reading dihedrals ... - 127 dihedrals - reading impropers ... - 36 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 8 = max # of 1-3 neighbors - 17 = max # of 1-4 neighbors - 46 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds -Read molecule template mol1: - 1 molecules - 30 atoms with max type 6 - 31 bonds with max type 10 - 51 angles with max type 16 - 73 dihedrals with max type 19 - 21 impropers with max type 7 -Read molecule template mol2: - 1 molecules - 46 atoms with max type 6 - 48 bonds with max type 13 - 81 angles with max type 22 - 121 dihedrals with max type 36 - 35 impropers with max type 9 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00060000000 (../kspace.cpp:324) - using 12-bit tables for long-range coulomb (../kspace.cpp:339) - G vector (1/distance) = 0.20144813 - grid = 45 45 45 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00053712952 - estimated relative force accuracy = 1.6175496e-06 - using double precision KISS FFT - 3d grid and FFT values/proc = 39200 24300 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 39 39 39 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 38.70 | 38.92 | 39.43 Mbytes -Step Temp Press Density f_myrxns[1] - 0 496.23742 0.9983211 6.4856516e-05 0 - 100 534.05394 -0.76952227 6.4856516e-05 0 - 200 552.2225 -0.55375493 6.4856516e-05 0 - 300 857.52834 -0.4272061 8.6475354e-05 1 - 400 714.10681 1.5004615 8.6475354e-05 1 - 500 678.19171 0.21965471 8.6475354e-05 1 - 600 572.3234 0.87879933 8.6475354e-05 1 - 700 996.17398 -0.24269717 0.00010809419 2 - 800 904.50395 1.3662054 0.00010809419 2 - 900 1097.1568 -2.2909907 0.00012971303 3 - 1000 954.08892 1.7705672 0.00012971303 3 - 1100 1102.0377 -1.7018446 0.00015133187 4 - 1200 1239.785 -0.30442903 0.00015133187 4 - 1300 1388.4127 1.3301175 0.00017295071 5 - 1400 1559.3853 1.6709729 0.00017295071 5 - 1500 1471.8623 0.8268427 0.00017295071 5 - 1600 1543.6793 2.1987908 0.00019456955 6 - 1700 1694.5595 0.48852817 0.00019456955 6 - 1800 1632.7737 -1.4617692 0.00021618839 7 - 1900 1922.6502 1.1664257 0.00021618839 7 - 2000 2223.503 -0.95799878 0.00023780722 8 - 2100 2142.6035 0.88444463 0.00025942606 9 - 2200 2298.8636 3.4239313 0.00025942606 9 - 2300 2252.4355 0.82167302 0.00025942606 9 - 2400 2321.0788 1.7499714 0.00025942606 9 - 2500 2095.6715 0.55288444 0.00025942606 9 - 2600 2136.0316 -3.833114 0.00025942606 9 - 2700 2466.3134 -2.2519511 0.00025942606 9 - 2800 2294.3454 1.0637304 0.00025942606 9 - 2900 2340.3891 1.3997049 0.0002810449 10 - 3000 2272.0013 -0.27591886 0.0002810449 10 - 3100 2333.9696 -0.11772138 0.0002810449 10 - 3200 2409.0946 -1.025473 0.0002810449 10 - 3300 2148.023 1.6752329 0.0002810449 10 - 3400 2267.636 -0.45297583 0.0002810449 10 - 3500 2457.622 0.35627297 0.0002810449 10 - 3600 2288.008 -15.516626 0.00030266374 11 - 3700 2458.2681 1.4571773 0.00030266374 11 - 3800 2566.7623 -29.140553 0.00032428258 12 - 3900 2839.4062 0.64583638 0.00032428258 12 - 4000 2893.2204 -53.187892 0.00034590142 13 - 4100 3024.6375 -65.068146 0.00036752025 14 - 4200 3004.6784 1.4155214 0.00036752025 14 - 4300 3033.1895 1.8572273 0.00036752025 14 - 4400 3157.2542 -0.92462977 0.00036752025 14 - 4500 3557.7137 -194.46498 0.00038913909 15 - 4600 3096.485 -1.830492 0.00038913909 15 - 4700 3488.088 -286.81055 0.00041075793 16 - 4800 3390.5493 -372.77818 0.00043237677 17 - 4900 3773.7226 -446.58574 0.00045399561 18 - 5000 3703.0159 -0.81188551 0.00045399561 18 - 5100 4051.3067 1.2567439 0.00045399561 18 - 5200 3813.3682 0.92945737 0.00047561445 19 - 5300 4036.0078 -2.5336258 0.00049723329 20 - 5400 4219.803 -0.96928261 0.00049723329 20 - 5500 4433.7447 -0.026762463 0.00051885212 21 - 5600 4477.4505 -1.417316 0.00054047096 22 - 5700 4500.0306 -1.0551443 0.00054047096 22 - 5800 4600.3507 -4.9580056 0.00054047096 22 - 5900 4765.4978 -2.2546941 0.0005620898 23 - 6000 5442.6193 0.91161284 0.00058370864 24 - 6100 5086.8047 -0.9875332 0.00060532748 25 - 6200 5485.3437 -2.8296626 0.00062694632 26 - 6300 4988.0396 -0.15179023 0.00064856516 27 - 6400 5597.3703 4.2941885 0.00067018399 28 - 6500 5677.0263 -2.8611595 0.00069180283 29 - 6600 6058.0009 1.4111778 0.00071342167 30 - 6700 5859.0817 -2.5782466 0.00071342167 30 - 6800 5879.3941 -4.5681807 0.00071342167 30 - 6900 6398.288 2.5259412 0.00071342167 30 - 7000 6250.1096 -2.6049627 0.00071342167 30 - 7100 5849.651 -0.44062578 0.00071342167 30 - 7200 5778.6532 -0.27299118 0.00071342167 30 - 7300 5977.6661 4.2483639 0.00071342167 30 - 7400 5862.4231 1.0289519 0.00071342167 30 - 7500 6482.376 7.5412373 0.00071342167 30 - 7600 5810.4325 1.0343075 0.00071342167 30 - 7700 5916.7304 2.304302 0.00071342167 30 - 7800 5869.9504 -0.5946555 0.00071342167 30 - 7900 5804.0522 -4.1207689 0.00071342167 30 - 8000 6077.1704 0.52211243 0.00071342167 30 -Loop time of 60.5603 on 4 procs for 8000 steps with 528 atoms - -Performance: 11.413 ns/day, 2.103 hours/ns, 132.100 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0041695 | 0.90113 | 2.3423 | 102.8 | 1.49 -Bond | 0.011606 | 2.1188 | 5.8107 | 163.9 | 3.50 -Kspace | 47.987 | 52.817 | 55.679 | 43.7 | 87.21 -Neigh | 3.5961 | 3.6262 | 3.6496 | 1.2 | 5.99 -Comm | 0.11097 | 0.16569 | 0.26369 | 15.3 | 0.27 -Output | 0.0020366 | 0.0023427 | 0.0032469 | 1.1 | 0.00 -Modify | 0.62302 | 0.91659 | 1.1227 | 21.5 | 1.51 -Other | | 0.0126 | | | 0.02 - -Nlocal: 132.000 ave 295 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 133.000 ave 349 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 8383.50 ave 20143 max 0 min -Histogram: 2 0 0 0 0 0 1 0 0 1 - -Total # of neighbors = 33534 -Ave neighs/atom = 63.511364 -Ave special neighs/atom = 11.409091 -Neighbor list builds = 8000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:00 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.1 b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.1 new file mode 100644 index 0000000000..fb9b22d134 --- /dev/null +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.1 @@ -0,0 +1,256 @@ +LAMMPS (4 Nov 2022) +# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2/coul/cut 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data trimer.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-200 -200 -200) to (200 200 200) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 48 atoms + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 33 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 50 bonds + reading angles ... + 84 angles + reading dihedrals ... + 127 dihedrals + reading impropers ... + 20 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of 1-4 neighbors + 46 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +molecule mol1 grow_styrene_pre.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 30 atoms with max type 4 + 31 bonds with max type 6 + 51 angles with max type 10 + 73 dihedrals with max type 13 + 13 impropers with max type 3 +molecule mol2 grow_styrene_post.molecule_template +Read molecule template mol2: + 1 molecules + 1 fragments + 46 atoms with max type 4 + 48 bonds with max type 6 + 81 angles with max type 10 + 121 dihedrals with max type 13 + 19 impropers with max type 3 + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map modify_create fit create_fit overlap 2.0 stabilize_steps 200 max_rxn 30 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp $T $T 100 +fix 1 statted_grp_REACT nvt temp 530 $T 100 +fix 1 statted_grp_REACT nvt temp 530 530 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 530 1 1 + +thermo_style custom step temp press density f_myrxns[1] + +thermo 100 + +dump 1 all xyz 1 test_vis.xyz + +run 8000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 6 of 6 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 77 77 77 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 36.99 | 36.99 | 36.99 Mbytes + Step Temp Press Density f_myrxns[1] + 0 0 0.076588866 8.1070333e-06 0 + 100 598.41967 -0.1670029 1.0809378e-05 1 + 200 696.77845 0.11857422 1.0809378e-05 1 + 300 932.97222 -0.058615676 1.3511722e-05 2 + 400 1016.3732 0.062233715 1.3511722e-05 2 + 500 1006.451 -0.17987841 1.6214067e-05 3 + 600 1143.8859 0.33297898 1.6214067e-05 3 + 700 1209.6144 -0.22743773 1.8916411e-05 4 + 800 1429.1639 0.14048255 1.8916411e-05 4 + 900 1375.0968 -0.04016551 2.1618755e-05 5 + 1000 1583.6696 -0.23364852 2.1618755e-05 5 + 1100 1811.0697 -0.054436797 2.43211e-05 6 + 1200 1928.4658 0.012242837 2.43211e-05 6 + 1300 1666.6176 0.057157656 2.43211e-05 6 + 1400 1686.18 -28.442814 2.7023444e-05 7 + 1500 1704.6248 -0.16861218 2.7023444e-05 7 + 1600 2171.7628 -33.6156 2.9725789e-05 8 + 1700 1991.2922 -0.11813381 2.9725789e-05 8 + 1800 2037.4991 -40.015612 3.2428133e-05 9 + 1900 2143.9447 -0.090964375 3.2428133e-05 9 + 2000 1927.9564 0.29856007 3.2428133e-05 9 + 2100 2255.5877 -4.9166327 3.5130478e-05 10 + 2200 2512.5193 0.00044804842 3.5130478e-05 10 + 2300 2336.1503 -45.094726 3.7832822e-05 11 + 2400 2508.9655 -0.1024684 3.7832822e-05 11 + 2500 2747.7344 -53.939212 4.0535167e-05 12 + 2600 2790.5736 0.07042181 4.0535167e-05 12 + 2700 3014.7092 -0.0025387793 4.0535167e-05 12 + 2800 2745.0295 -0.099361314 4.3237511e-05 13 + 2900 2952.1281 -0.13667582 4.3237511e-05 13 + 3000 3032.5298 0.28882784 4.5939855e-05 14 + 3100 3149.992 0.55269076 4.5939855e-05 14 + 3200 3422.5233 -0.11794908 4.86422e-05 15 + 3300 3040.2691 -0.067532834 4.86422e-05 15 + 3400 3323.3263 0.049969149 5.1344544e-05 16 + 3500 3539.0877 -0.065546641 5.1344544e-05 16 + 3600 3894.6897 -0.24222461 5.4046889e-05 17 + 3700 3689.3513 0.21366533 5.4046889e-05 17 + 3800 3924.799 -0.60817646 5.6749233e-05 18 + 3900 3713.1947 -0.024834682 5.6749233e-05 18 + 4000 3887.6151 0.052787631 5.9451578e-05 19 + 4100 3868.2877 0.42532898 5.9451578e-05 19 + 4200 3784.9874 -0.12018512 5.9451578e-05 19 + 4300 4169.9997 0.19652089 6.2153922e-05 20 + 4400 4112.291 -0.084839982 6.2153922e-05 20 + 4500 3974.2226 -0.13641761 6.2153922e-05 20 + 4600 4064.3852 0.16435039 6.2153922e-05 20 + 4700 3880.0044 -0.42874552 6.2153922e-05 20 + 4800 4508.2324 0.20208091 6.2153922e-05 20 + 4900 4364.033 -0.56300441 6.2153922e-05 20 + 5000 4030.4642 -0.29006515 6.2153922e-05 20 + 5100 4010.9518 0.32060145 6.2153922e-05 20 + 5200 4058.5072 0.088924924 6.2153922e-05 20 + 5300 4529.9866 -0.38882748 6.4856266e-05 21 + 5400 4305.9161 0.24046553 6.4856266e-05 21 + 5500 4556.8628 -0.014044879 6.4856266e-05 21 + 5600 4730.2206 0.1526293 6.4856266e-05 21 + 5700 4810.9968 -17.600253 6.7558611e-05 22 + 5800 4655.651 -0.25941928 6.7558611e-05 22 + 5900 4507.1045 -0.084691005 6.7558611e-05 22 + 6000 4516.0965 0.092662842 7.0260955e-05 23 + 6100 4592.4068 0.10403004 7.0260955e-05 23 + 6200 4583.9491 0.1692786 7.29633e-05 24 + 6300 4512.226 0.32590723 7.29633e-05 24 + 6400 4885.9205 -0.24208842 7.5665644e-05 25 + 6500 5250.5008 0.4135064 7.5665644e-05 25 + 6600 5216.9452 0.00059199905 7.8367989e-05 26 + 6700 5302.2925 0.50452368 7.8367989e-05 26 + 6800 4931.7328 -0.064719953 8.1070333e-05 27 + 6900 5549.8746 0.55101191 8.1070333e-05 27 + 7000 5472.9107 0.31358281 8.3772677e-05 28 + 7100 5559.9339 0.14034743 8.3772677e-05 28 + 7200 5726.4492 -0.39732059 8.6475022e-05 29 + 7300 5869.324 0.18989804 8.6475022e-05 29 + 7400 6109.5519 0.11206572 8.9177366e-05 30 + 7500 5966.7085 0.2059557 8.9177366e-05 30 + 7600 6051.2064 0.025316679 8.9177366e-05 30 + 7700 5719.6669 0.16548544 8.9177366e-05 30 + 7800 6118.8183 -0.20036999 8.9177366e-05 30 + 7900 6477.1901 0.10308473 8.9177366e-05 30 + 8000 6241.9498 0.090165102 8.9177366e-05 30 +Loop time of 17.4848 on 1 procs for 8000 steps with 528 atoms + +Performance: 39.531 ns/day, 0.607 hours/ns, 457.540 timesteps/s, 241.581 katom-step/s +97.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0991 | 3.0991 | 3.0991 | 0.0 | 17.72 +Bond | 7.6807 | 7.6807 | 7.6807 | 0.0 | 43.93 +Neigh | 1.6906 | 1.6906 | 1.6906 | 0.0 | 9.67 +Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 0.11 +Output | 4.5095 | 4.5095 | 4.5095 | 0.0 | 25.79 +Modify | 0.46277 | 0.46277 | 0.46277 | 0.0 | 2.65 +Other | | 0.02296 | | | 0.13 + +Nlocal: 528 ave 528 max 528 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 35904 ave 35904 max 35904 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 35904 +Ave neighs/atom = 68 +Ave special neighs/atom = 11.409091 +Neighbor list builds = 1836 +Dangerous builds = 0 + +# write_data final.data nofix +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.4 b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.4 new file mode 100644 index 0000000000..b14ff6c8d0 --- /dev/null +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/log.4Nov2022.grow_styrene.g++.4 @@ -0,0 +1,256 @@ +LAMMPS (4 Nov 2022) +# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2/coul/cut 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data trimer.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-200 -200 -200) to (200 200 200) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 48 atoms + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 33 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 50 bonds + reading angles ... + 84 angles + reading dihedrals ... + 127 dihedrals + reading impropers ... + 20 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of 1-4 neighbors + 46 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +molecule mol1 grow_styrene_pre.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 30 atoms with max type 4 + 31 bonds with max type 6 + 51 angles with max type 10 + 73 dihedrals with max type 13 + 13 impropers with max type 3 +molecule mol2 grow_styrene_post.molecule_template +Read molecule template mol2: + 1 molecules + 1 fragments + 46 atoms with max type 4 + 48 bonds with max type 6 + 81 angles with max type 10 + 121 dihedrals with max type 13 + 19 impropers with max type 3 + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map modify_create fit create_fit overlap 2.0 stabilize_steps 200 max_rxn 30 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp $T $T 100 +fix 1 statted_grp_REACT nvt temp 530 $T 100 +fix 1 statted_grp_REACT nvt temp 530 530 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 530 1 1 + +thermo_style custom step temp press density f_myrxns[1] + +thermo 100 + +dump 1 all xyz 1 test_vis.xyz + +run 8000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 6 of 6 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 77 77 77 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 35.37 | 35.56 | 36.15 Mbytes + Step Temp Press Density f_myrxns[1] + 0 0 0.076588866 8.1070333e-06 0 + 100 598.29879 -0.17888669 1.0809378e-05 1 + 200 699.08337 0.11172183 1.0809378e-05 1 + 300 931.85797 -0.13923465 1.3511722e-05 2 + 400 893.78126 0.14680427 1.3511722e-05 2 + 500 1001.0848 -0.021703999 1.6214067e-05 3 + 600 989.24943 0.04641672 1.6214067e-05 3 + 700 1244.794 -0.19464667 1.8916411e-05 4 + 800 1210.997 -0.06710628 1.8916411e-05 4 + 900 1310.0005 0.099408095 2.1618755e-05 5 + 1000 1640.5956 -0.05975911 2.1618755e-05 5 + 1100 1380.7273 -0.025206389 2.1618755e-05 5 + 1200 1637.6542 0.057149266 2.43211e-05 6 + 1300 1757.3409 0.3232123 2.43211e-05 6 + 1400 1664.5048 -0.29656858 2.7023444e-05 7 + 1500 1578.9691 0.21997047 2.7023444e-05 7 + 1600 1848.9227 -0.11783672 2.9725789e-05 8 + 1700 1981.1695 0.28374154 2.9725789e-05 8 + 1800 2330.8852 -0.082109894 3.2428133e-05 9 + 1900 2177.4096 0.23853778 3.2428133e-05 9 + 2000 2095.1618 -1.5405667 3.5130478e-05 10 + 2100 2272.2653 0.05572226 3.5130478e-05 10 + 2200 2599.5994 -2.2307507 3.7832822e-05 11 + 2300 2457.7904 0.40228312 3.7832822e-05 11 + 2400 2372.9736 -3.3415973 4.0535167e-05 12 + 2500 2427.4613 -0.16211888 4.0535167e-05 12 + 2600 3022.2608 -4.3278098 4.3237511e-05 13 + 2700 3115.6526 0.013828954 4.3237511e-05 13 + 2800 2841.7091 -6.4163443 4.5939855e-05 14 + 2900 3047.8436 0.16052429 4.5939855e-05 14 + 3000 3373.7997 -7.7904706 4.86422e-05 15 + 3100 3381.6653 0.35152687 4.86422e-05 15 + 3200 3589.5561 -10.754027 5.1344544e-05 16 + 3300 3473.4415 -0.13274479 5.1344544e-05 16 + 3400 3696.3283 -13.75504 5.4046889e-05 17 + 3500 3486.5442 -0.31091832 5.4046889e-05 17 + 3600 3647.0818 0.34662993 5.4046889e-05 17 + 3700 3636.7138 -0.041981737 5.4046889e-05 17 + 3800 3427.6532 0.42008936 5.6749233e-05 18 + 3900 3574.0094 -0.05475272 5.6749233e-05 18 + 4000 4158.9339 0.14426361 5.9451578e-05 19 + 4100 3862.5026 0.094232438 5.9451578e-05 19 + 4200 3969.4378 -0.10602108 6.2153922e-05 20 + 4300 3840.0126 0.29190336 6.2153922e-05 20 + 4400 4365.9912 -36.954812 6.4856266e-05 21 + 4500 4565.3708 0.061879092 6.4856266e-05 21 + 4600 4565.491 -70.588435 6.7558611e-05 22 + 4700 4570.2702 -0.56661378 6.7558611e-05 22 + 4800 4445.786 0.20534323 6.7558611e-05 22 + 4900 4782.6436 0.012783481 7.0260955e-05 23 + 5000 4777.2132 0.092416308 7.0260955e-05 23 + 5100 4944.0402 0.11614993 7.29633e-05 24 + 5200 5139.165 -0.23180938 7.29633e-05 24 + 5300 4647.2328 0.13570142 7.5665644e-05 25 + 5400 4982.7355 -0.25477884 7.5665644e-05 25 + 5500 5400.5924 0.19902824 7.8367989e-05 26 + 5600 5761.3552 0.083102065 7.8367989e-05 26 + 5700 5723.8581 0.039332796 8.1070333e-05 27 + 5800 5548.0789 -0.14511631 8.1070333e-05 27 + 5900 5358.5431 -0.099694264 8.3772677e-05 28 + 6000 5591.2678 9.9924655e-05 8.3772677e-05 28 + 6100 6101.8008 0.26538732 8.6475022e-05 29 + 6200 5848.9979 0.091137862 8.6475022e-05 29 + 6300 5582.1828 -0.039900602 8.9177366e-05 30 + 6400 6077.0548 0.3191104 8.9177366e-05 30 + 6500 5794.6827 0.69322336 8.9177366e-05 30 + 6600 5610.4331 0.080420058 8.9177366e-05 30 + 6700 5615.3492 0.12810868 8.9177366e-05 30 + 6800 5900.9749 -0.31704866 8.9177366e-05 30 + 6900 6233.9524 0.010288514 8.9177366e-05 30 + 7000 5972.7488 -1.0442089 8.9177366e-05 30 + 7100 6258.1332 0.56270399 8.9177366e-05 30 + 7200 6172.5919 -0.19595153 8.9177366e-05 30 + 7300 5898.7547 0.020862491 8.9177366e-05 30 + 7400 5815.1659 -0.0020680171 8.9177366e-05 30 + 7500 6003.867 -0.12288131 8.9177366e-05 30 + 7600 5966.0609 -0.1504333 8.9177366e-05 30 + 7700 6274.3331 -0.62752757 8.9177366e-05 30 + 7800 6051.0914 0.22821201 8.9177366e-05 30 + 7900 5981.5209 -0.19623554 8.9177366e-05 30 + 8000 5835.4657 0.3602475 8.9177366e-05 30 +Loop time of 13.936 on 4 procs for 8000 steps with 528 atoms + +Performance: 49.598 ns/day, 0.484 hours/ns, 574.051 timesteps/s, 303.099 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.001058 | 0.78388 | 3.1317 | 153.1 | 5.62 +Bond | 0.0031874 | 2.0525 | 8.1984 | 247.7 | 14.73 +Neigh | 0.53495 | 0.53527 | 0.53551 | 0.0 | 3.84 +Comm | 0.01177 | 0.012451 | 0.013306 | 0.5 | 0.09 +Output | 1.3336 | 1.4735 | 1.7322 | 13.2 | 10.57 +Modify | 0.55142 | 9.0568 | 12.031 | 163.3 | 64.99 +Other | | 0.02159 | | | 0.15 + +Nlocal: 132 ave 528 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 9115.75 ave 36463 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 36463 +Ave neighs/atom = 69.058712 +Ave special neighs/atom = 11.409091 +Neighbor list builds = 771 +Dangerous builds = 0 + +# write_data final.data nofix +Total wall time: 0:00:13 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/trimer.data b/examples/PACKAGES/reaction/create_atoms_polystyrene/trimer.data index b3ad132f03..2608a0ed10 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/trimer.data +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/trimer.data @@ -1,796 +1,585 @@ polystyrene trimer -48 atoms -7 atom types -50 bonds -13 bond types -84 angles -22 angle types -127 dihedrals -36 dihedral types -36 impropers -9 improper types + 48 atoms + 50 bonds + 84 angles + 127 dihedrals + 20 impropers -50 250 xlo xhi -50 250 ylo yhi -50 250 zlo zhi + 4 atom types + 6 bond types + 10 angle types + 13 dihedral types + 4 improper types + + -200 200 xlo xhi + -200 200 ylo yhi + -200 200 zlo zhi + +Atom Type Labels + + 1 hc + 2 cp + 3 c1 + 4 c2 + +Bond Type Labels + + 1 hc-cp + 2 cp-cp + 3 hc-c2 + 4 c1-c2 + 5 cp-c1 + 6 hc-c1 + +Angle Type Labels + + 1 hc-cp-cp + 2 cp-cp-cp + 3 cp-c1-c2 + 4 hc-c1-c2 + 5 hc-c1-cp + 6 hc-c2-c1 + 7 hc-c2-hc + 8 c1-c2-c1 + 9 cp-cp-c1 + 10 c2-c1-c2 + +Dihedral Type Labels + + 1 hc-cp-cp-hc + 2 hc-cp-cp-cp + 3 cp-cp-cp-cp + 4 cp-cp-cp-c1 + 5 hc-cp-cp-c1 + 6 cp-c1-c2-hc + 7 cp-c1-c2-c1 + 8 hc-c1-c2-hc + 9 hc-c1-c2-c1 + 10 cp-cp-c1-c2 + 11 cp-cp-c1-hc + 12 c2-c1-c2-hc + 13 c2-c1-c2-c1 + +Improper Type Labels + + 1 hc-cp-cp-cp + 2 hc-c1-cp-c2 + 3 cp-cp-cp-c1 + 4 hc-c2-hc-c1 Masses -1 12.0112 -2 1.00797 -3 12.0112 -4 12.0112 -5 12.0112 -6 12.0112 -7 12.0112 + 1 1.007970 # hc + 2 12.011150 # cp + 3 12.011150 # c1 + 4 12.011150 # c2 Pair Coeffs # lj/class2/coul/long -1 0.064 4.01 -2 0.02 2.7 -3 0.064 4.01 -4 0.064 3.9 -5 0.054 4.01 -6 0.054 4.01 -7 0.054 4.01 + 1 0.0200000000 2.7000000000 + 2 0.0640000000 4.0100000000 + 3 0.0540000000 4.0100000000 + 4 0.0540000000 4.0100000000 Bond Coeffs # class2 -1 1.0982 372.825 -803.453 894.317 -2 1.417 470.836 -627.618 1327.63 -3 1.501 321.902 -521.821 572.163 -4 1.0883 365.768 -725.54 781.662 -5 1.34 543.99 -1238.2 1644.03 -6 1.0883 365.768 -725.54 781.662 -7 1.501 321.902 -521.821 572.163 -8 1.101 345 -691.89 844.6 -9 1.53 299.67 -501.77 679.81 -10 1.101 345 -691.89 844.6 -11 1.501 321.902 -521.821 572.163 -12 1.101 345 -691.89 844.6 -13 1.53 299.67 -501.77 679.81 + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + 3 1.1010 345.0000 -691.8900 844.6000 + 4 1.5300 299.6700 -501.7700 679.8100 + 5 1.5010 321.9021 -521.8208 572.1628 + 6 1.1010 345.0000 -691.8900 844.6000 Angle Coeffs # class2 -1 117.94 35.1558 -12.4682 0 -2 118.9 61.0226 -34.9931 0 -3 120.05 44.7148 -22.7352 0 -4 111 44.3234 -9.4454 0 -5 108.4 43.9594 -8.3924 -9.3379 -6 124.88 35.2766 -17.774 -1.6215 -7 124.88 35.2766 -17.774 -1.6215 -8 115.49 29.6363 -12.4853 -6.2218 -9 120.05 44.7148 -22.7352 0 -10 111 44.3234 -9.4454 0 -11 108.4 43.9594 -8.3924 -9.3379 -12 110.77 41.453 -10.604 5.129 -13 112.67 39.516 -7.443 -9.5583 -14 110.77 41.453 -10.604 5.129 -15 107.66 39.641 -12.921 -2.4318 -16 112.67 39.516 -7.443 -9.5583 -17 120.05 44.7148 -22.7352 0 -18 111 44.3234 -9.4454 0 -19 108.4 43.9594 -8.3924 -9.3379 -20 110.77 41.453 -10.604 5.129 -21 110.77 41.453 -10.604 5.129 -22 112.67 39.516 -7.443 -9.5583 - -BondBond Coeffs - -1 1.0795 1.417 1.0982 -2 68.2856 1.417 1.417 -3 12.0676 1.417 1.501 -4 2.9168 1.501 1.0883 -5 0 1.501 1.34 -6 10.1047 1.0883 1.34 -7 10.1047 1.0883 1.34 -8 4.8506 1.0883 1.0883 -9 12.0676 1.417 1.501 -10 2.9168 1.501 1.101 -11 0 1.501 1.53 -12 3.3872 1.101 1.53 -13 0 1.53 1.53 -14 3.3872 1.101 1.53 -15 5.3316 1.101 1.101 -16 0 1.53 1.53 -17 12.0676 1.417 1.501 -18 2.9168 1.501 1.101 -19 0 1.501 1.53 -20 3.3872 1.101 1.53 -21 3.3872 1.101 1.53 -22 0 1.53 1.53 - -BondAngle Coeffs - -1 20.0033 24.2183 1.417 1.0982 -2 28.8708 28.8708 1.417 1.417 -3 31.0771 47.0579 1.417 1.501 -4 26.4608 11.7717 1.501 1.0883 -5 0 0 1.501 1.34 -6 19.0592 23.3588 1.0883 1.34 -7 19.0592 23.3588 1.0883 1.34 -8 17.9795 17.9795 1.0883 1.0883 -9 31.0771 47.0579 1.417 1.501 -10 26.4608 11.7717 1.501 1.101 -11 0 0 1.501 1.53 -12 11.421 20.754 1.101 1.53 -13 8.016 8.016 1.53 1.53 -14 11.421 20.754 1.101 1.53 -15 18.103 18.103 1.101 1.101 -16 8.016 8.016 1.53 1.53 -17 31.0771 47.0579 1.417 1.501 -18 26.4608 11.7717 1.501 1.101 -19 0 0 1.501 1.53 -20 11.421 20.754 1.101 1.53 -21 11.421 20.754 1.101 1.53 -22 8.016 8.016 1.53 1.53 + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + 3 108.4000 43.9594 -8.3924 -9.3379 + 4 110.7700 41.4530 -10.6040 5.1290 + 5 111.0000 44.3234 -9.4454 0.0000 + 6 110.7700 41.4530 -10.6040 5.1290 + 7 107.6600 39.6410 -12.9210 -2.4318 + 8 112.6700 39.5160 -7.4430 -9.5583 + 9 120.0500 44.7148 -22.7352 0.0000 + 10 112.6700 39.5160 -7.4430 -9.5583 Dihedral Coeffs # class2 -1 0 0 1.559 0 0 0 -2 0 0 3.9661 0 0 0 -3 0 0 4.4072 0 0 0 -4 8.3667 0 1.1932 0 0 0 -5 0 0 1.8769 0 0 0 -6 0 0 0 0 0 0 -7 0 0 0 0 0 0 -8 0 0 0 0 0 0 -9 0 0 4.8974 0 0 0 -10 0 0 1.559 0 0 0 -11 0 0 4.4072 0 0 0 -12 -0.2801 0 -0.0678 0 -0.0122 0 -13 -0.2802 0 -0.0678 0 -0.0122 0 -14 -0.0228 0 0.028 0 -0.1863 0 -15 -0.1432 0 0.0617 0 -0.1083 0 -16 0 0 0.0316 0 -0.1681 0 -17 0 0 0 0 0 0 -18 0 0 0.0316 0 -0.1681 0 -19 0 0 0.0514 0 -0.143 0 -20 0 0 1.559 0 0 0 -21 0 0 4.4072 0 0 0 -22 -0.2801 0 -0.0678 0 -0.0122 0 -23 -0.2802 0 -0.0678 0 -0.0122 0 -24 -0.0228 0 0.028 0 -0.1863 0 -25 0 0 0 0 0 0 -26 -0.1432 0 0.0617 0 -0.1083 0 -27 0 0 0.0316 0 -0.1681 0 -28 0 0 0 0 0 0 -29 0 0 0.0316 0 -0.1681 0 -30 0 0 0.0514 0 -0.143 0 -31 -0.0228 0 0.028 0 -0.1863 0 -32 -0.1432 0 0.0617 0 -0.1083 0 -33 0 0 0.0316 0 -0.1681 0 -34 0 0 0 0 0 0 -35 0 0 0.0316 0 -0.1681 0 -36 0 0 0.0514 0 -0.143 0 - -AngleAngleTorsion Coeffs - -1 4.4444 117.94 120.05 -2 -4.8141 118.9 117.94 -3 -14.4097 118.9 120.05 -4 0 118.9 118.9 -5 0.3598 117.94 117.94 -6 0 120.05 111 -7 0 120.05 108.4 -8 0 108.4 124.88 -9 -7.0058 124.88 124.88 -10 4.4444 117.94 120.05 -11 -14.4097 118.9 120.05 -12 -5.8888 120.05 111 -13 0 120.05 108.4 -14 0 108.4 110.77 -15 -12.564 110.77 110.77 -16 -16.164 112.67 110.77 -17 0 108.4 112.67 -18 -16.164 110.77 112.67 -19 -22.045 112.67 112.67 -20 4.4444 117.94 120.05 -21 -14.4097 118.9 120.05 -22 -5.8888 120.05 111 -23 0 120.05 108.4 -24 0 108.4 110.77 -25 0 108.4 112.67 -26 -12.564 110.77 110.77 -27 -16.164 110.77 112.67 -28 0 112.67 108.4 -29 -16.164 112.67 110.77 -30 -22.045 112.67 112.67 -31 0 110.77 108.4 -32 -12.564 110.77 110.77 -33 -16.164 110.77 112.67 -34 0 112.67 108.4 -35 -16.164 112.67 110.77 -36 -22.045 112.67 112.67 - -EndBondTorsion Coeffs - -1 0 -0.4879 0 0 -1.797 0 1.0982 1.501 -2 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 -3 0 -0.6918 0 0 0.2421 0 1.417 1.501 -4 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 -5 0 -0.689 0 0 -0.689 0 1.0982 1.0982 -6 0 0 0 0 0 0 1.417 1.0883 -7 0 0 0 0 0 0 1.417 1.34 -8 0 0 0 0 0 0 1.501 1.0883 -9 0.7129 0.5161 0 0.7129 0.5161 0 1.0883 1.0883 -10 0 -0.4879 0 0 -1.797 0 1.0982 1.501 -11 0 -0.6918 0 0 0.2421 0 1.417 1.501 -12 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 -13 0 0 0 0 0 0 1.417 1.53 -14 0 0 0 0 0 0 1.501 1.101 -15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -16 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -17 0 0 0 0 0 0 1.501 1.53 -18 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 -19 -0.0732 0 0 -0.0732 0 0 1.53 1.53 -20 0 -0.4879 0 0 -1.797 0 1.0982 1.501 -21 0 -0.6918 0 0 0.2421 0 1.417 1.501 -22 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 -23 0 0 0 0 0 0 1.417 1.53 -24 0 0 0 0 0 0 1.501 1.101 -25 0 0 0 0 0 0 1.501 1.53 -26 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -27 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 -28 0 0 0 0 0 0 1.53 1.501 -29 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -30 -0.0732 0 0 -0.0732 0 0 1.53 1.53 -31 0 0 0 0 0 0 1.101 1.501 -32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -33 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 -34 0 0 0 0 0 0 1.53 1.501 -35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -36 -0.0732 0 0 -0.0732 0 0 1.53 1.53 - -MiddleBondTorsion Coeffs - -1 0 3.9421 0 1.417 -2 0 -1.1521 0 1.417 -3 0 9.1792 0 1.417 -4 27.5989 -2.312 0 1.417 -5 0 4.8228 0 1.417 -6 0 0 0 1.501 -7 0 0 0 1.501 -8 0 0 0 1.34 -9 0.8558 6.3911 0 1.34 -10 0 3.9421 0 1.417 -11 0 9.1792 0 1.417 -12 -5.5679 1.4083 0.301 1.501 -13 0 0 0 1.501 -14 0 0 0 1.53 -15 -14.261 -0.5322 -0.4864 1.53 -16 -14.879 -3.6581 -0.3138 1.53 -17 0 0 0 1.53 -18 -14.879 -3.6581 -0.3138 1.53 -19 -17.787 -7.1877 0 1.53 -20 0 3.9421 0 1.417 -21 0 9.1792 0 1.417 -22 -5.5679 1.4083 0.301 1.501 -23 0 0 0 1.501 -24 0 0 0 1.53 -25 0 0 0 1.53 -26 -14.261 -0.5322 -0.4864 1.53 -27 -14.879 -3.6581 -0.3138 1.53 -28 0 0 0 1.53 -29 -14.879 -3.6581 -0.3138 1.53 -30 -17.787 -7.1877 0 1.53 -31 0 0 0 1.53 -32 -14.261 -0.5322 -0.4864 1.53 -33 -14.879 -3.6581 -0.3138 1.53 -34 0 0 0 1.53 -35 -14.879 -3.6581 -0.3138 1.53 -36 -17.787 -7.1877 0 1.53 - -BondBond13 Coeffs - -1 0.8743 1.0982 1.501 -2 -6.2741 1.417 1.0982 -3 2.5085 1.417 1.501 -4 53 1.417 1.417 -5 -1.7077 1.0982 1.0982 -6 0 1.417 1.0883 -7 0 1.417 1.34 -8 0 1.501 1.0883 -9 0 1.0883 1.0883 -10 0.8743 1.0982 1.501 -11 2.5085 1.417 1.501 -12 -3.4826 1.417 1.101 -13 0 1.417 1.53 -14 0 1.501 1.101 -15 0 1.101 1.101 -16 0 1.53 1.101 -17 0 1.501 1.53 -18 0 1.101 1.53 -19 0 1.53 1.53 -20 0.8743 1.0982 1.501 -21 2.5085 1.417 1.501 -22 -3.4826 1.417 1.101 -23 0 1.417 1.53 -24 0 1.501 1.101 -25 0 1.501 1.53 -26 0 1.101 1.101 -27 0 1.101 1.53 -28 0 1.53 1.501 -29 0 1.53 1.101 -30 0 1.53 1.53 -31 0 1.101 1.501 -32 0 1.101 1.101 -33 0 1.101 1.53 -34 0 1.53 1.501 -35 0 1.53 1.101 -36 0 1.53 1.53 - -AngleTorsion Coeffs - -1 0 3.4601 0 0 -0.1242 0 117.94 120.05 -2 0 2.5014 0 0 2.7147 0 118.9 117.94 -3 0 3.8987 0 0 -4.4683 0 118.9 120.05 -4 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 -5 0 2.4501 0 0 2.4501 0 117.94 117.94 -6 0 0 0 0 0 0 120.05 111 -7 0 0 0 0 0 0 120.05 108.4 -8 0 0 0 0 0 0 108.4 124.88 -9 -1.8911 3.254 0 -1.8911 3.254 0 124.88 124.88 -10 0 3.4601 0 0 -0.1242 0 117.94 120.05 -11 0 3.8987 0 0 -4.4683 0 118.9 120.05 -12 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 -13 0 0 0 0 0 0 120.05 108.4 -14 0 0 0 0 0 0 108.4 110.77 -15 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -16 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -17 0 0 0 0 0 0 108.4 112.67 -18 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 -19 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 -20 0 3.4601 0 0 -0.1242 0 117.94 120.05 -21 0 3.8987 0 0 -4.4683 0 118.9 120.05 -22 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 -23 0 0 0 0 0 0 120.05 108.4 -24 0 0 0 0 0 0 108.4 110.77 -25 0 0 0 0 0 0 108.4 112.67 -26 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -27 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 -28 0 0 0 0 0 0 112.67 108.4 -29 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -30 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 -31 0 0 0 0 0 0 110.77 108.4 -32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -33 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 -34 0 0 0 0 0 0 112.67 108.4 -35 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -36 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 + 1 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000 + 6 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 + 9 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 + 10 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 + 11 -0.2801 0.0000 -0.0678 0.0000 -0.0122 0.0000 + 12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 + 13 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000 Improper Coeffs # class2 -1 4.8912 0 -2 7.8153 0 -3 0 0 -4 2.8561 0 -5 7.8153 0 -6 0 0 -7 0 0 -8 7.8153 0 -9 0 0 + 1 4.8912 0.0000 + 2 0.0000 0.0000 + 3 7.8153 0.0000 + 4 0.0000 0.0000 + +BondBond Coeffs + + 1 1.0795 1.0982 1.4170 + 2 68.2856 1.4170 1.4170 + 3 0.0000 1.5010 1.5300 + 4 3.3872 1.1010 1.5300 + 5 2.9168 1.1010 1.5010 + 6 3.3872 1.1010 1.5300 + 7 5.3316 1.1010 1.1010 + 8 0.0000 1.5300 1.5300 + 9 12.0676 1.4170 1.5010 + 10 0.0000 1.5300 1.5300 + +BondAngle Coeffs + + 1 24.2183 20.0033 1.0982 1.4170 + 2 28.8708 28.8708 1.4170 1.4170 + 3 0.0000 0.0000 1.5010 1.5300 + 4 11.4210 20.7540 1.1010 1.5300 + 5 11.7717 26.4608 1.1010 1.5010 + 6 11.4210 20.7540 1.1010 1.5300 + 7 18.1030 18.1030 1.1010 1.1010 + 8 8.0160 8.0160 1.5300 1.5300 + 9 31.0771 47.0579 1.4170 1.5010 + 10 8.0160 8.0160 1.5300 1.5300 AngleAngle Coeffs -1 0 0 0 118.9 117.94 117.94 -2 0 0 0 118.9 120.05 120.05 -3 0 0 0 111 124.88 108.4 -4 0 0 0 115.49 124.88 124.88 -5 0 0 0 118.9 120.05 120.05 -6 0 0 0 107.66 110.77 110.77 -7 0 0 0 111 110.77 108.4 -8 0 0 0 118.9 120.05 120.05 -9 0 0 0 111 110.77 108.4 + 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 + 2 0.0000 0.0000 0.0000 111.0000 108.4000 110.7700 + 3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 + 4 0.0000 0.0000 0.0000 107.6600 110.7700 110.7700 + +AngleAngleTorsion Coeffs + + 1 0.3598 117.9400 117.9400 + 2 -4.8141 117.9400 118.9000 + 3 0.0000 118.9000 118.9000 + 4 -14.4097 118.9000 120.0500 + 5 4.4444 117.9400 120.0500 + 6 0.0000 108.4000 110.7700 + 7 0.0000 108.4000 112.6700 + 8 -12.5640 110.7700 110.7700 + 9 -16.1640 110.7700 112.6700 + 10 0.0000 120.0500 108.4000 + 11 -5.8888 120.0500 111.0000 + 12 -16.1640 112.6700 110.7700 + 13 -22.0450 112.6700 112.6700 + +EndBondTorsion Coeffs + +1 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 +2 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 +3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 +4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 +5 0.0000 -0.4879 0.0000 0.0000 -1.7970 0.0000 1.0982 1.5010 +6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 +7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.5300 +8 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 +9 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 +10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 +11 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 +12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 +13 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 + +MiddleBondTorsion Coeffs + + 1 0.0000 4.8228 0.0000 1.4170 + 2 0.0000 -1.1521 0.0000 1.4170 + 3 27.5989 -2.3120 0.0000 1.4170 + 4 0.0000 9.1792 0.0000 1.4170 + 5 0.0000 3.9421 0.0000 1.4170 + 6 0.0000 0.0000 0.0000 1.5300 + 7 0.0000 0.0000 0.0000 1.5300 + 8 -14.2610 -0.5322 -0.4864 1.5300 + 9 -14.8790 -3.6581 -0.3138 1.5300 + 10 0.0000 0.0000 0.0000 1.5010 + 11 -5.5679 1.4083 0.3010 1.5010 + 12 -14.8790 -3.6581 -0.3138 1.5300 + 13 -17.7870 -7.1877 0.0000 1.5300 + +BondBond13 Coeffs + + 1 -1.7077 1.0982 1.0982 + 2 -6.2741 1.0982 1.4170 + 3 53.0000 1.4170 1.4170 + 4 2.5085 1.4170 1.5010 + 5 0.8743 1.0982 1.5010 + 6 0.0000 1.5010 1.1010 + 7 0.0000 1.5010 1.5300 + 8 0.0000 1.1010 1.1010 + 9 0.0000 1.1010 1.5300 + 10 0.0000 1.4170 1.5300 + 11 -3.4826 1.4170 1.1010 + 12 0.0000 1.5300 1.1010 + 13 0.0000 1.5300 1.5300 + +AngleTorsion Coeffs + + 1 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 + 2 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 + 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 + 4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 + 5 0.0000 3.4601 0.0000 0.0000 -0.1242 0.0000 117.9400 120.0500 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 112.6700 + 8 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 + 9 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 + 11 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 + 12 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 + 13 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 Atoms # full -44 1 2 3.5400000000000001e-02 6.1476397222913839e+01 8.2376490601205234e+01 6.0906939115836181e+01 -45 1276 2 3.5400000000000001e-02 5.8398688202244472e+01 8.0172948526664996e+01 6.2115536813582672e+01 -46 1276 6 -6.9599999999999995e-02 5.9489073989392523e+01 8.0264057167571636e+01 6.1984002598976552e+01 -48 1276 2 3.5400000000000001e-02 5.9675170230342431e+01 8.0048052449390738e+01 6.0920159395372401e+01 -47 1276 2 1.2370000000000000e-01 5.9297455513100488e+01 8.3187777608476154e+01 5.9645157256520122e+01 -18 1 5 -1.8200000000000001e-02 6.2426251430535707e+01 8.2055473568260709e+01 6.2971661388612958e+01 -19 1 6 -6.9599999999999995e-02 6.1399255844467369e+01 8.1794665295860213e+01 6.1821819828185660e+01 -21 1 1 -1.2900000000000000e-01 6.4032918371445831e+01 8.0190179089286701e+01 6.3021564712316334e+01 -22 1 1 2.6599999999999999e-02 6.3672975135915053e+01 8.1418558650051665e+01 6.2448012627881994e+01 -23 1 2 3.5400000000000001e-02 6.1545198223694939e+01 8.0836309422842305e+01 6.1349823957467130e+01 -27 1276 2 5.1600000000000000e-02 5.9809503696580933e+01 8.1831265916389881e+01 6.3253745193271065e+01 -28 1276 5 -1.8200000000000001e-02 5.9900307947967441e+01 8.1677453781363639e+01 6.2190757403657820e+01 -31 1276 2 1.2370000000000000e-01 5.8050043823867973e+01 8.2698312265456622e+01 6.3667111329534436e+01 -38 1 2 1.2370000000000000e-01 6.3754126973935612e+01 7.9931147303963002e+01 6.4022259163067275e+01 -20 1 2 1.2370000000000000e-01 6.4070158368422781e+01 8.2950071388392274e+01 6.1042631212883315e+01 -24 1 1 -1.2900000000000000e-01 6.4337973861569580e+01 8.1916618276489871e+01 6.1387866780102470e+01 -37 1 2 1.4030000000000001e-01 6.5360115866618415e+01 7.8586112104863830e+01 6.3004997314380716e+01 -39 1 1 -1.7340000000000000e-01 6.5018338085325610e+01 7.9478260591306125e+01 6.2440745569712817e+01 -40 1 1 -1.1340000000000000e-01 6.5628759887796605e+01 7.9941156332165264e+01 6.1248476296558067e+01 -41 1 1 -1.7340000000000000e-01 6.5247995680260402e+01 8.1172439250598345e+01 6.0753045571239831e+01 -42 1 2 1.2880000000000000e-01 6.6569600059599281e+01 7.9514748976494360e+01 6.0810611807135601e+01 -43 1 2 1.4030000000000001e-01 6.5780165393063371e+01 8.1570974991007958e+01 5.9850915261812396e+01 -9 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8.3900077798460728e+01 6.4108991789590448e+01 -13 3822 6 -6.9599999999999995e-02 6.2604540882379787e+01 8.3491998603381077e+01 6.3249610918984622e+01 -14 3822 2 1.2370000000000000e-01 6.5739253131027880e+01 8.4813736128157771e+01 6.5351692111169555e+01 -15 3822 1 -1.2900000000000000e-01 6.5071144269009466e+01 8.5646783550482454e+01 6.5086813218945636e+01 -16 3822 1 2.6599999999999999e-02 6.3957099792282079e+01 8.5375816595044753e+01 6.4385073943729708e+01 -17 1 2 5.1600000000000000e-02 6.2256484483973310e+01 8.1576962161157596e+01 6.3963984654065122e+01 -26 3822 2 5.1600000000000000e-02 6.4196825763126355e+01 8.3291442832977836e+01 6.4907094488854057e+01 -29 1276 1 2.6599999999999999e-02 5.8784742332505303e+01 8.2766055380197670e+01 6.1667239692876961e+01 -32 1276 1 -1.2900000000000000e-01 5.7836199787435064e+01 8.3005060229118428e+01 6.2669788306756018e+01 -35 1276 1 -1.2900000000000000e-01 5.8572661840325132e+01 8.3404075689965083e+01 6.0443288532625175e+01 -36 1276 1 -1.7340000000000000e-01 5.7380616699226330e+01 8.4134680429976896e+01 6.0248710539932475e+01 -25 3822 2 3.5400000000000001e-02 6.2750675036816460e+01 8.3891633300878468e+01 6.2249429178485677e+01 -5 3822 2 1.4030000000000001e-01 6.2626160082050376e+01 8.8416565740835182e+01 6.4093918967496805e+01 -1 3822 2 1.2880000000000000e-01 6.4863557606529355e+01 8.9096029197548390e+01 6.5342927535537825e+01 -2 3822 1 -1.1340000000000000e-01 6.4627442641031166e+01 8.8047381925321190e+01 6.5138073202291650e+01 -3 3822 2 1.4030000000000001e-01 6.6470254992065406e+01 8.6991893750821745e+01 6.5857474890608984e+01 -4 3822 1 -1.7340000000000000e-01 6.5416488888088338e+01 8.6963894801200169e+01 6.5357641085394278e+01 - -Velocities - -44 -1.1274099342391698e-02 2.8614364731871914e-02 7.8116535486555949e-03 -45 2.3164382404151666e-03 3.9815732957733160e-03 -2.9971878581527899e-02 -46 -7.1653099619954563e-03 4.5491360587300133e-04 4.9898614093692017e-03 -48 9.8069086061434527e-03 4.0008139512159270e-03 6.2934259772882122e-03 -47 2.2646445306743783e-03 1.3029071608409702e-03 4.2232440120174040e-02 -18 7.0040064100195757e-03 3.2877451206009701e-03 -3.5376010407568422e-04 -19 -1.3998188760009689e-02 7.2238210565990146e-03 7.7956220633332383e-03 -21 3.1954292320462373e-03 -2.9717583309420764e-03 -3.1753395094325522e-03 -22 5.2997643939121201e-03 -2.9646963088534335e-03 -4.1351926198204894e-03 -23 7.6443400078766528e-03 4.0358953976530103e-02 -2.6684706183248367e-02 -27 1.9261652416455359e-03 -1.1632914130150688e-02 1.0061732021630769e-02 -28 -8.2251676802878315e-03 -1.5111873066969876e-04 1.3808893565582731e-02 -31 5.2475840572179860e-03 1.8266996572138715e-02 2.3453280610166885e-03 -38 -2.0343905130199073e-02 3.2815536859276281e-02 3.6511922534330152e-03 -20 2.2914549087537126e-02 1.4424503744223915e-02 2.1708279654645496e-03 -24 -2.4717233344142471e-03 1.2966123098719246e-02 8.1261459853411936e-03 -37 -2.4547379584186218e-02 -3.0213966592845171e-02 -3.1437442951939183e-02 -39 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1.0653751333175230e-02 -1 -1.7372868398038824e-02 -2.3625357536259349e-03 1.2220266128368908e-02 -2 3.7050246021929395e-03 -1.0236943515935205e-03 7.2206774682170580e-03 -3 2.3669435799326944e-02 2.7891427939155597e-02 -6.7091036888174346e-03 -4 3.4910623999263577e-03 2.6370880132825258e-03 -6.4694788112864129e-03 + 1 3 1 0.128800 64.863555908 89.096031189 65.342926025 0 0 0 # hc + 2 3 2 -0.113400 64.627441406 88.047378540 65.138076782 0 0 0 # cp + 3 3 1 0.140300 66.470252991 86.991889954 65.857475281 0 0 0 # hc + 4 3 2 -0.173400 65.416488647 86.963897705 65.357643127 0 0 0 # cp + 5 3 1 0.140300 62.626159668 88.416564941 64.093917847 0 0 0 # hc + 6 3 2 -0.173400 63.308101654 87.713508606 64.643081665 0 0 0 # cp + 7 3 2 -0.129000 63.010292053 86.423652649 64.252845764 0 0 0 # cp + 8 3 1 0.123700 62.089199066 86.309196472 63.711261749 0 0 0 # hc + 9 2 1 0.128800 55.651794434 85.074470520 61.094478607 0 0 0 # hc + 10 2 1 0.140300 57.266132355 84.599327087 59.281513214 0 0 0 # hc + 11 3 1 0.035400 61.694305420 83.823471069 63.778953552 0 0 0 # hc + 12 3 3 -0.018200 63.814926147 83.900077820 64.108993530 0 0 0 # c1 + 13 3 4 -0.069600 62.604541779 83.491996765 63.249610901 0 0 0 # c2 + 14 3 1 0.123700 65.739250183 84.813735962 65.351692200 0 0 0 # hc + 15 3 2 -0.129000 65.071144104 85.646781921 65.086814880 0 0 0 # cp + 16 3 2 0.026600 63.957099915 85.375816345 64.385070801 0 0 0 # cp + 17 1 1 0.051600 62.256484985 81.576965332 63.963985443 0 0 0 # hc + 18 1 3 -0.018200 62.426250458 82.055473328 62.971660614 0 0 0 # c1 + 19 1 4 -0.069600 61.399257660 81.794662476 61.821819305 0 0 0 # c2 + 20 1 1 0.123700 64.070159912 82.950073242 61.042633057 0 0 0 # hc + 21 1 2 -0.129000 64.032920837 80.190177917 63.021564484 0 0 0 # cp + 22 1 2 0.026600 63.672973633 81.418556213 62.448013306 0 0 0 # cp + 23 1 1 0.035400 61.545196533 80.836311340 61.349822998 0 0 0 # hc + 24 1 2 -0.129000 64.337974548 81.916618347 61.387866974 0 0 0 # cp + 25 3 1 0.035400 62.750675201 83.891632080 62.249427795 0 0 0 # hc + 26 3 1 0.051600 64.196823120 83.291442871 64.907096863 0 0 0 # hc + 27 2 1 0.051600 59.809505463 81.831268311 63.253746033 0 0 0 # hc + 28 2 3 -0.018200 59.900306702 81.677452087 62.190757751 0 0 0 # c1 + 29 2 2 0.026600 58.784740448 82.766052246 61.667240143 0 0 0 # cp + 30 2 1 0.140300 56.082981110 83.912864685 63.351890564 0 0 0 # hc + 31 2 1 0.123700 58.050045013 82.698310852 63.667110443 0 0 0 # hc + 32 2 2 -0.129000 57.836200714 83.005058289 62.669788361 0 0 0 # cp + 33 2 2 -0.173400 56.718132019 83.758476257 62.493293762 0 0 0 # cp + 34 2 2 -0.113400 56.498352051 84.426574707 61.290145874 0 0 0 # cp + 35 2 2 -0.129000 58.572662354 83.404075623 60.443286896 0 0 0 # cp + 36 2 2 -0.173400 57.380615234 84.134681702 60.248710632 0 0 0 # cp + 37 1 1 0.140300 65.360115051 78.586112976 63.004997253 0 0 0 # hc + 38 1 1 0.123700 63.754127502 79.931144714 64.022262573 0 0 0 # hc + 39 1 2 -0.173400 65.018341064 79.478263855 62.440746307 0 0 0 # cp + 40 1 2 -0.113400 65.628761292 79.941154480 61.248477936 0 0 0 # cp + 41 1 2 -0.173400 65.247993469 81.172439575 60.753044128 0 0 0 # cp + 42 1 1 0.128800 66.569602966 79.514747620 60.810611725 0 0 0 # hc + 43 1 1 0.140300 65.780166626 81.570976257 59.850914001 0 0 0 # hc + 44 1 1 0.035400 61.476398468 82.376487732 60.906940460 0 0 0 # hc + 45 2 1 0.035400 58.398689270 80.172950745 62.115535736 0 0 0 # hc + 46 2 4 -0.069600 59.489074707 80.264060974 61.984001160 0 0 0 # c2 + 47 2 1 0.123700 59.297454834 83.187774658 59.645156860 0 0 0 # hc + 48 2 1 0.035400 59.675170898 80.048049927 60.920158386 0 0 0 # hc Bonds -1 10 44 19 -2 10 45 46 -3 10 48 46 -4 9 19 18 -5 1 21 38 -6 2 21 22 -7 2 21 39 -8 7 22 18 -9 2 22 24 -10 10 23 19 -11 8 27 28 -12 9 28 46 -13 9 28 19 -14 1 24 20 -15 2 24 41 -16 1 39 37 -17 1 40 42 -18 2 40 39 -19 1 41 43 -20 2 41 40 -21 1 33 30 -22 1 34 9 -23 2 34 33 -24 1 6 5 -25 2 6 2 -26 1 7 8 -27 2 7 6 -28 10 11 13 -29 13 12 13 -30 9 13 18 -31 1 15 14 -32 2 15 16 -33 2 15 4 -34 11 16 12 -35 2 16 7 -36 8 17 18 -37 12 26 12 -38 7 29 28 -39 2 29 35 -40 1 32 31 -41 2 32 29 -42 2 32 33 -43 1 35 47 -44 2 35 36 -45 1 36 10 -46 2 36 34 -47 10 25 13 -48 1 2 1 -49 2 2 4 -50 1 4 3 + 1 1 1 2 + 2 2 2 6 + 3 2 2 4 + 4 1 3 4 + 5 2 4 15 + 6 1 5 6 + 7 2 6 7 + 8 1 8 7 + 9 2 7 16 + 10 1 9 34 + 11 1 10 36 + 12 3 11 13 + 13 4 12 13 + 14 5 16 12 + 15 6 26 12 + 16 4 18 13 + 17 3 25 13 + 18 1 14 15 + 19 2 15 16 + 20 6 17 18 + 21 4 18 19 + 22 5 22 18 + 23 3 44 19 + 24 3 23 19 + 25 4 28 19 + 26 1 20 24 + 27 1 38 21 + 28 2 21 22 + 29 2 21 39 + 30 2 22 24 + 31 2 24 41 + 32 6 27 28 + 33 4 28 46 + 34 5 29 28 + 35 2 29 35 + 36 2 29 32 + 37 1 30 33 + 38 1 31 32 + 39 2 32 33 + 40 2 33 34 + 41 2 34 36 + 42 1 47 35 + 43 2 35 36 + 44 1 37 39 + 45 2 39 40 + 46 1 42 40 + 47 2 40 41 + 48 1 43 41 + 49 3 45 46 + 50 3 48 46 Angles -1 14 45 46 28 -2 14 48 46 28 -3 15 45 46 48 -4 11 22 18 13 -5 12 17 18 13 -6 13 13 18 19 -7 10 22 18 17 -8 11 22 18 19 -9 12 17 18 19 -10 16 28 19 18 -11 14 44 19 28 -12 14 23 19 28 -13 14 44 19 18 -14 14 23 19 18 -15 15 44 19 23 -16 1 22 21 38 -17 1 39 21 38 -18 2 22 21 39 -19 9 21 22 18 -20 2 21 22 24 -21 9 24 22 18 -22 10 29 28 27 -23 11 29 28 46 -24 11 29 28 19 -25 12 27 28 46 -26 12 27 28 19 -27 13 46 28 19 -28 1 22 24 20 -29 2 22 24 41 -30 1 41 24 20 -31 2 21 39 40 -32 1 21 39 37 -33 1 40 39 37 -34 1 41 40 42 -35 2 41 40 39 -36 1 39 40 42 -37 1 24 41 43 -38 2 24 41 40 -39 1 40 41 43 -40 2 32 33 34 -41 1 32 33 30 -42 1 34 33 30 -43 1 36 34 9 -44 2 36 34 33 -45 1 33 34 9 -46 1 7 6 5 -47 2 7 6 2 -48 1 2 6 5 -49 1 16 7 8 -50 2 16 7 6 -51 1 6 7 8 -52 18 16 12 26 -53 19 16 12 13 -54 20 26 12 13 -55 21 25 13 12 -56 21 11 13 12 -57 22 12 13 18 -58 15 25 13 11 -59 14 25 13 18 -60 14 11 13 18 -61 1 16 15 14 -62 1 4 15 14 -63 2 16 15 4 -64 17 15 16 12 -65 2 15 16 7 -66 17 7 16 12 -67 9 32 29 28 -68 2 32 29 35 -69 9 35 29 28 -70 1 29 32 31 -71 1 33 32 31 -72 2 29 32 33 -73 1 29 35 47 -74 2 29 35 36 -75 1 36 35 47 -76 1 35 36 10 -77 2 35 36 34 -78 1 34 36 10 -79 1 6 2 1 -80 2 6 2 4 -81 1 4 2 1 -82 2 15 4 2 -83 1 15 4 3 -84 1 2 4 3 + 1 1 1 2 6 + 2 1 1 2 4 + 3 2 6 2 4 + 4 1 3 4 2 + 5 2 2 4 15 + 6 1 3 4 15 + 7 1 5 6 2 + 8 2 2 6 7 + 9 1 5 6 7 + 10 1 8 7 6 + 11 2 6 7 16 + 12 1 8 7 16 + 13 3 16 12 13 + 14 4 26 12 13 + 15 5 26 12 16 + 16 6 11 13 12 + 17 6 11 13 18 + 18 7 11 13 25 + 19 8 12 13 18 + 20 6 25 13 12 + 21 6 25 13 18 + 22 1 14 15 4 + 23 2 4 15 16 + 24 1 14 15 16 + 25 9 7 16 12 + 26 2 7 16 15 + 27 9 15 16 12 + 28 4 17 18 13 + 29 10 13 18 19 + 30 3 22 18 13 + 31 4 17 18 19 + 32 5 17 18 22 + 33 3 22 18 19 + 34 6 44 19 18 + 35 6 23 19 18 + 36 8 18 19 28 + 37 7 44 19 23 + 38 6 44 19 28 + 39 6 23 19 28 + 40 1 38 21 22 + 41 1 38 21 39 + 42 2 22 21 39 + 43 9 21 22 18 + 44 9 24 22 18 + 45 2 21 22 24 + 46 1 20 24 22 + 47 1 20 24 41 + 48 2 22 24 41 + 49 4 27 28 19 + 50 10 19 28 46 + 51 3 29 28 19 + 52 4 27 28 46 + 53 5 27 28 29 + 54 3 29 28 46 + 55 9 35 29 28 + 56 9 32 29 28 + 57 2 35 29 32 + 58 1 31 32 29 + 59 2 29 32 33 + 60 1 31 32 33 + 61 1 30 33 32 + 62 1 30 33 34 + 63 2 32 33 34 + 64 1 9 34 33 + 65 1 9 34 36 + 66 2 33 34 36 + 67 1 47 35 29 + 68 2 29 35 36 + 69 1 47 35 36 + 70 1 10 36 34 + 71 1 10 36 35 + 72 2 34 36 35 + 73 1 37 39 21 + 74 2 21 39 40 + 75 1 37 39 40 + 76 1 42 40 39 + 77 2 39 40 41 + 78 1 42 40 41 + 79 2 24 41 40 + 80 1 43 41 24 + 81 1 43 41 40 + 82 6 45 46 28 + 83 6 48 46 28 + 84 7 45 46 48 Dihedrals -1 34 18 19 28 29 -2 31 44 19 28 29 -3 31 23 19 28 29 -4 35 18 19 28 27 -5 32 44 19 28 27 -6 32 23 19 28 27 -7 36 18 19 28 46 -8 33 44 19 28 46 -9 33 23 19 28 46 -10 36 28 19 18 13 -11 33 44 19 18 13 -12 33 23 19 18 13 -13 34 28 19 18 22 -14 31 44 19 18 22 -15 31 23 19 18 22 -16 35 28 19 18 17 -17 32 44 19 18 17 -18 32 23 19 18 17 -19 10 38 21 22 18 -20 11 39 21 22 18 -21 4 39 21 22 24 -22 5 38 21 39 37 -23 4 22 21 39 40 -24 2 22 21 39 37 -25 2 24 22 21 38 -26 13 21 22 18 13 -27 12 21 22 18 17 -28 13 21 22 18 19 -29 13 24 22 18 13 -30 12 24 22 18 17 -31 13 24 22 18 19 -32 2 21 22 24 20 -33 4 21 22 24 41 -34 14 29 28 46 45 -35 14 29 28 46 48 -36 15 27 28 46 45 -37 15 27 28 46 48 -38 16 19 28 46 45 -39 16 19 28 46 48 -40 10 20 24 22 18 -41 11 41 24 22 18 -42 2 22 24 41 43 -43 4 22 24 41 40 -44 5 20 24 41 43 -45 2 40 39 21 38 -46 2 21 39 40 42 -47 2 39 40 41 43 -48 4 41 40 39 21 -49 2 41 40 39 37 -50 5 42 40 39 37 -51 2 40 41 24 20 -52 2 24 41 40 42 -53 4 24 41 40 39 -54 5 43 41 40 42 -55 2 34 33 32 31 -56 2 32 33 34 9 -57 2 33 34 36 10 -58 4 36 34 33 32 -59 2 36 34 33 30 -60 5 9 34 33 30 -61 2 2 6 7 8 -62 2 7 6 2 1 -63 4 7 6 2 4 -64 5 5 6 2 1 -65 20 8 7 16 12 -66 21 6 7 16 12 -67 2 16 7 6 5 -68 4 16 7 6 2 -69 5 8 7 6 5 -70 24 16 12 13 25 -71 24 16 12 13 11 -72 25 16 12 13 18 -73 26 26 12 13 25 -74 26 26 12 13 11 -75 27 26 12 13 18 -76 28 12 13 18 22 -77 29 12 13 18 17 -78 30 12 13 18 19 -79 31 25 13 18 22 -80 32 25 13 18 17 -81 33 25 13 18 19 -82 31 11 13 18 22 -83 32 11 13 18 17 -84 33 11 13 18 19 -85 20 14 15 16 12 -86 21 4 15 16 12 -87 4 4 15 16 7 -88 5 14 15 4 3 -89 4 16 15 4 2 -90 2 16 15 4 3 -91 2 7 16 15 14 -92 22 15 16 12 26 -93 23 15 16 12 13 -94 22 7 16 12 26 -95 23 7 16 12 13 -96 2 15 16 7 8 -97 4 15 16 7 6 -98 2 35 29 32 31 -99 12 32 29 28 27 -100 13 32 29 28 46 -101 13 32 29 28 19 -102 12 35 29 28 27 -103 13 35 29 28 46 -104 13 35 29 28 19 -105 2 32 29 35 47 -106 4 32 29 35 36 -107 10 31 32 29 28 -108 11 33 32 29 28 -109 4 33 32 29 35 -110 5 31 32 33 30 -111 4 29 32 33 34 -112 2 29 32 33 30 -113 10 47 35 29 28 -114 11 36 35 29 28 -115 2 29 35 36 10 -116 4 29 35 36 34 -117 5 47 35 36 10 -118 2 34 36 35 47 -119 2 35 36 34 9 -120 4 35 36 34 33 -121 5 10 36 34 9 -122 2 4 2 6 5 -123 4 6 2 4 15 -124 2 6 2 4 3 -125 5 1 2 4 3 -126 2 2 4 15 14 -127 2 15 4 2 1 + 1 1 1 2 6 5 + 2 2 1 2 6 7 + 3 2 5 6 2 4 + 4 3 4 2 6 7 + 5 1 1 2 4 3 + 6 2 1 2 4 15 + 7 2 3 4 2 6 + 8 3 6 2 4 15 + 9 2 14 15 4 2 + 10 3 2 4 15 16 + 11 1 3 4 15 14 + 12 2 3 4 15 16 + 13 2 8 7 6 2 + 14 3 2 6 7 16 + 15 1 5 6 7 8 + 16 2 5 6 7 16 + 17 4 6 7 16 12 + 18 3 6 7 16 15 + 19 5 8 7 16 12 + 20 2 8 7 16 15 + 21 6 16 12 13 11 + 22 7 16 12 13 18 + 23 6 16 12 13 25 + 24 8 26 12 13 11 + 25 9 26 12 13 18 + 26 8 26 12 13 25 + 27 10 7 16 12 13 + 28 10 15 16 12 13 + 29 11 7 16 12 26 + 30 11 15 16 12 26 + 31 8 17 18 13 11 + 32 12 19 18 13 11 + 33 6 22 18 13 11 + 34 9 17 18 13 12 + 35 13 19 18 13 12 + 36 7 22 18 13 12 + 37 8 17 18 13 25 + 38 12 19 18 13 25 + 39 6 22 18 13 25 + 40 3 4 15 16 7 + 41 4 4 15 16 12 + 42 2 14 15 16 7 + 43 5 14 15 16 12 + 44 12 13 18 19 44 + 45 12 13 18 19 23 + 46 13 13 18 19 28 + 47 8 17 18 19 44 + 48 8 17 18 19 23 + 49 9 17 18 19 28 + 50 6 22 18 19 44 + 51 6 22 18 19 23 + 52 7 22 18 19 28 + 53 10 21 22 18 13 + 54 10 24 22 18 13 + 55 11 21 22 18 17 + 56 11 24 22 18 17 + 57 10 21 22 18 19 + 58 10 24 22 18 19 + 59 9 27 28 19 18 + 60 13 46 28 19 18 + 61 7 29 28 19 18 + 62 8 27 28 19 44 + 63 12 46 28 19 44 + 64 6 29 28 19 44 + 65 8 27 28 19 23 + 66 12 46 28 19 23 + 67 6 29 28 19 23 + 68 5 38 21 22 18 + 69 2 38 21 22 24 + 70 4 39 21 22 18 + 71 3 39 21 22 24 + 72 1 38 21 39 37 + 73 2 38 21 39 40 + 74 2 37 39 21 22 + 75 3 22 21 39 40 + 76 5 20 24 22 18 + 77 4 41 24 22 18 + 78 2 20 24 22 21 + 79 3 21 22 24 41 + 80 2 20 24 41 40 + 81 1 20 24 41 43 + 82 3 22 24 41 40 + 83 2 43 41 24 22 + 84 12 19 28 46 45 + 85 12 19 28 46 48 + 86 8 27 28 46 45 + 87 8 27 28 46 48 + 88 6 29 28 46 45 + 89 6 29 28 46 48 + 90 10 35 29 28 19 + 91 10 32 29 28 19 + 92 11 35 29 28 27 + 93 11 32 29 28 27 + 94 10 35 29 28 46 + 95 10 32 29 28 46 + 96 5 47 35 29 28 + 97 4 36 35 29 28 + 98 2 47 35 29 32 + 99 3 32 29 35 36 + 100 5 31 32 29 28 + 101 4 33 32 29 28 + 102 2 31 32 29 35 + 103 3 35 29 32 33 + 104 2 30 33 32 29 + 105 3 29 32 33 34 + 106 1 31 32 33 30 + 107 2 31 32 33 34 + 108 1 30 33 34 9 + 109 2 30 33 34 36 + 110 2 9 34 33 32 + 111 3 32 33 34 36 + 112 1 9 34 36 10 + 113 2 9 34 36 35 + 114 2 10 36 34 33 + 115 3 33 34 36 35 + 116 2 10 36 35 29 + 117 3 29 35 36 34 + 118 1 47 35 36 10 + 119 2 47 35 36 34 + 120 2 42 40 39 21 + 121 3 21 39 40 41 + 122 1 37 39 40 42 + 123 2 37 39 40 41 + 124 3 39 40 41 24 + 125 2 43 41 40 39 + 126 2 42 40 41 24 + 127 1 42 40 41 43 Impropers -1 6 45 46 48 28 -2 1 22 18 17 13 -3 1 22 18 13 19 -4 1 17 18 13 19 -5 1 22 18 17 19 -6 1 44 19 18 28 -7 1 23 19 18 28 -8 1 44 19 23 28 -9 1 44 19 23 18 -10 1 22 21 39 38 -11 5 21 22 24 18 -12 1 29 28 27 46 -13 1 29 28 27 19 -14 1 29 28 46 19 -15 1 27 28 46 19 -16 1 22 24 41 20 -17 1 21 39 40 37 -18 1 41 40 39 42 -19 1 24 41 40 43 -20 1 32 33 34 30 -21 1 36 34 33 9 -22 1 7 6 2 5 -23 1 16 7 6 8 -24 9 16 12 26 13 -25 1 25 13 11 12 -26 1 25 13 12 18 -27 1 11 13 12 18 -28 1 25 13 11 18 -29 1 16 15 4 14 -30 8 15 16 7 12 -31 5 32 29 35 28 -32 1 29 32 33 31 -33 1 29 35 36 47 -34 1 35 36 34 10 -35 1 6 2 4 1 -36 1 15 4 2 3 + 1 1 1 2 6 4 + 2 1 3 4 2 15 + 3 1 5 6 2 7 + 4 1 8 7 6 16 + 5 2 26 12 16 13 + 6 1 14 15 4 16 + 7 3 7 16 15 12 + 8 1 38 21 22 39 + 9 3 21 22 24 18 + 10 1 20 24 22 41 + 11 3 35 29 32 28 + 12 1 31 32 29 33 + 13 1 30 33 32 34 + 14 1 9 34 33 36 + 15 1 47 35 29 36 + 16 1 10 36 34 35 + 17 1 37 39 21 40 + 18 1 42 40 39 41 + 19 1 43 41 40 24 + 20 4 45 46 48 28 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index 3982da799d..6fbf46f844 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -18,14 +18,19 @@ dihedral_style class2 improper_style class2 -read_data large_nylon_melt.data.gz +read_data large_nylon_melt.data.gz & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 velocity all create 800.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/large_nylon_melt.data.gz b/examples/PACKAGES/reaction/nylon,6-6_melt/large_nylon_melt.data.gz index c620b879a8..e1ec3079f7 100644 Binary files a/examples/PACKAGES/reaction/nylon,6-6_melt/large_nylon_melt.data.gz and b/examples/PACKAGES/reaction/nylon,6-6_melt/large_nylon_melt.data.gz differ diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 b/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 deleted file mode 100644 index 653c7582f8..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 +++ /dev/null @@ -1,175 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# 35,000 atom nylon melt example - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data large_nylon_melt.data.gz - orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 35200 atoms - reading velocities ... - 35200 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 31 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 33600 bonds - reading angles ... - 59200 angles - reading dihedrals ... - 80000 dihedrals - reading impropers ... - 35200 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 800.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 12 - 25 angles with max type 24 - 23 dihedrals with max type 33 - 14 impropers with max type 9 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 23 - 39 dihedrals with max type 30 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 23 - 30 dihedrals with max type 30 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 25 - 16 dihedrals with max type 29 - 10 impropers with max type 11 - -thermo 50 - -# dump 1 all xyz 100 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -# stable at 800K -fix 1 statted_grp nvt temp 800 800 100 - -# in order to customize behavior of reacting atoms, -# you can use the internally created 'bond_react_MASTER_group', like so: -# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts - -# restart 100 restart1 restart2 - -run 200 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.20765 - grid = 18 18 18 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0333156 - estimated relative force accuracy = 0.000100329 - using double precision FFTs - 3d grid and FFT values/proc = 12167 5832 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 15 15 15 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 800 3666.3948 0.80366765 0 0 - 50 673.95238 -9670.9169 0.80366765 31 0 - 100 697.22819 -4624.0512 0.80366765 57 22 - 150 723.60507 -17175.571 0.80366765 76 48 - 200 736.71277 -12961.963 0.80366765 84 64 -Loop time of 102.825 on 1 procs for 200 steps with 35200 atoms - -Performance: 0.168 ns/day, 142.812 hours/ns, 1.945 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.193 | 27.193 | 27.193 | 0.0 | 26.45 -Bond | 11.324 | 11.324 | 11.324 | 0.0 | 11.01 -Kspace | 4.1878 | 4.1878 | 4.1878 | 0.0 | 4.07 -Neigh | 54.724 | 54.724 | 54.724 | 0.0 | 53.22 -Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 0.40 -Output | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.00 -Modify | 4.9422 | 4.9422 | 4.9422 | 0.0 | 4.81 -Other | | 0.04545 | | | 0.04 - -Nlocal: 35200 ave 35200 max 35200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 38403 ave 38403 max 38403 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6.9281e+06 ave 6.9281e+06 max 6.9281e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6928101 -Ave neighs/atom = 196.821 -Ave special neighs/atom = 9.83727 -Neighbor list builds = 200 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:43 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 b/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 deleted file mode 100644 index cc0dda60c7..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 +++ /dev/null @@ -1,175 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# 35,000 atom nylon melt example - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data large_nylon_melt.data.gz - orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 35200 atoms - reading velocities ... - 35200 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 31 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 33600 bonds - reading angles ... - 59200 angles - reading dihedrals ... - 80000 dihedrals - reading impropers ... - 35200 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 800.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 12 - 25 angles with max type 24 - 23 dihedrals with max type 33 - 14 impropers with max type 9 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 11 - 31 angles with max type 23 - 39 dihedrals with max type 30 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 11 - 25 angles with max type 23 - 30 dihedrals with max type 30 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 13 - 19 angles with max type 25 - 16 dihedrals with max type 29 - 10 impropers with max type 11 - -thermo 50 - -# dump 1 all xyz 100 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -# stable at 800K -fix 1 statted_grp nvt temp 800 800 100 - -# in order to customize behavior of reacting atoms, -# you can use the internally created 'bond_react_MASTER_group', like so: -# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts - -# restart 100 restart1 restart2 - -run 200 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.20765 - grid = 18 18 18 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0333156 - estimated relative force accuracy = 0.000100329 - using double precision FFTs - 3d grid and FFT values/proc = 4508 1620 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 15 15 15 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 800 3666.3948 0.80366765 0 0 - 50 673.95238 -9670.9169 0.80366765 31 0 - 100 697.22819 -4624.0512 0.80366765 57 22 - 150 724.40407 -17166.729 0.80366765 76 49 - 200 737.28582 -12968.224 0.80366765 84 65 -Loop time of 51.171 on 4 procs for 200 steps with 35200 atoms - -Performance: 0.338 ns/day, 71.071 hours/ns, 3.908 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 12.926 | 13.247 | 13.493 | 6.7 | 25.89 -Bond | 5.2132 | 5.2733 | 5.3367 | 1.9 | 10.31 -Kspace | 2.3601 | 2.6534 | 3.0067 | 16.0 | 5.19 -Neigh | 25.93 | 25.934 | 25.937 | 0.1 | 50.68 -Comm | 0.73273 | 0.75464 | 0.78505 | 2.3 | 1.47 -Output | 0.00045228 | 0.00067407 | 0.0013323 | 0.0 | 0.00 -Modify | 3.2682 | 3.2686 | 3.2692 | 0.0 | 6.39 -Other | | 0.03995 | | | 0.08 - -Nlocal: 8800 ave 8913 max 8652 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Nghost: 18366 ave 18461 max 18190 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Neighs: 1.73203e+06 ave 1.77261e+06 max 1.68165e+06 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 6928132 -Ave neighs/atom = 196.822 -Ave special neighs/atom = 9.83608 -Neighbor list builds = 200 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:52 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.1 b/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.1 new file mode 100644 index 0000000000..440b2e5cf0 --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.1 @@ -0,0 +1,215 @@ +LAMMPS (4 Nov 2022) +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-2.6834403 -2.0679138 -2.2198803) to (73.455228 73.244835 73.40648) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 35200 atoms + reading velocities ... + 35200 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 31 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 33600 bonds + reading angles ... + 59200 angles + reading dihedrals ... + 80000 dihedrals + reading impropers ... + 35200 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.026 seconds + read_data CPU = 0.937 seconds + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 12 + 25 angles with max type 24 + 23 dihedrals with max type 33 + 2 impropers with max type 9 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 23 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 23 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 25 + 16 dihedrals with max type 29 + 2 impropers with max type 11 + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +# stable at 800K +fix 1 statted_grp_REACT nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.20765034 + grid = 18 18 18 + stencil order = 5 + estimated absolute RMS force accuracy = 0.033315619 + estimated relative force accuracy = 0.000100329 + using double precision KISS FFT + 3d grid and FFT values/proc = 12167 5832 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 15 15 15 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 209.8 | 209.8 | 209.8 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 800 3666.3948 0.80366765 0 0 + 50 673.94821 -9679.5038 0.80366765 31 0 + 100 694.45718 -2104.8514 0.80366765 57 22 + 150 716.53915 -12356.83 0.80366765 77 50 + 200 723.33218 -1319.9666 0.80366765 84 67 +Loop time of 87.9809 on 1 procs for 200 steps with 35200 atoms + +Performance: 0.196 ns/day, 122.196 hours/ns, 2.273 timesteps/s, 80.017 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.691 | 25.691 | 25.691 | 0.0 | 29.20 +Bond | 15.772 | 15.772 | 15.772 | 0.0 | 17.93 +Kspace | 4.611 | 4.611 | 4.611 | 0.0 | 5.24 +Neigh | 35.616 | 35.616 | 35.616 | 0.0 | 40.48 +Comm | 0.24971 | 0.24971 | 0.24971 | 0.0 | 0.28 +Output | 0.00098602 | 0.00098602 | 0.00098602 | 0.0 | 0.00 +Modify | 5.9596 | 5.9596 | 5.9596 | 0.0 | 6.77 +Other | | 0.08051 | | | 0.09 + +Nlocal: 35200 ave 35200 max 35200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 38403 ave 38403 max 38403 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6.92764e+06 ave 6.92764e+06 max 6.92764e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6927635 +Ave neighs/atom = 196.80781 +Ave special neighs/atom = 9.8480114 +Neighbor list builds = 128 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:01:29 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.4 b/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.4 new file mode 100644 index 0000000000..52b36325b8 --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/log.4Nov2022.large_nylon_melt.g++.4 @@ -0,0 +1,215 @@ +LAMMPS (4 Nov 2022) +# 35,000 atom nylon melt example + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data large_nylon_melt.data.gz extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-2.6834403 -2.0679138 -2.2198803) to (73.455228 73.244835 73.40648) + 2 by 1 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 35200 atoms + reading velocities ... + 35200 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 31 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 33600 bonds + reading angles ... + 59200 angles + reading dihedrals ... + 80000 dihedrals + reading impropers ... + 35200 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.007 seconds + read_data CPU = 0.854 seconds + +velocity all create 800.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 12 + 25 angles with max type 24 + 23 dihedrals with max type 33 + 2 impropers with max type 9 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 11 + 31 angles with max type 23 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 11 + 25 angles with max type 23 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 13 + 19 angles with max type 25 + 16 dihedrals with max type 29 + 2 impropers with max type 11 + +thermo 50 + +# dump 1 all xyz 100 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +# stable at 800K +fix 1 statted_grp_REACT nvt temp 800 800 100 + +# in order to customize behavior of reacting atoms, +# you can use the internally created 'bond_react_MASTER_group', like so: +# fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts + +# restart 100 restart1 restart2 + +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.20765034 + grid = 18 18 18 + stencil order = 5 + estimated absolute RMS force accuracy = 0.033315619 + estimated relative force accuracy = 0.000100329 + using double precision KISS FFT + 3d grid and FFT values/proc = 4508 1620 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 15 15 15 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 81.39 | 81.41 | 81.43 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 800 3666.3948 0.80366765 0 0 + 50 673.94821 -9679.5038 0.80366765 31 0 + 100 694.36354 -2108.4881 0.80366765 57 22 + 150 716.5075 -12356.04 0.80366765 77 50 + 200 722.97306 -1308.3439 0.80366765 84 67 +Loop time of 23.1041 on 4 procs for 200 steps with 35200 atoms + +Performance: 0.748 ns/day, 32.089 hours/ns, 8.656 timesteps/s, 304.708 katom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.6935 | 6.8618 | 7.0049 | 5.1 | 29.70 +Bond | 3.8936 | 3.9807 | 4.0626 | 3.5 | 17.23 +Kspace | 1.1828 | 1.4033 | 1.6503 | 16.6 | 6.07 +Neigh | 8.7942 | 8.7945 | 8.7946 | 0.0 | 38.06 +Comm | 0.14682 | 0.15559 | 0.16441 | 1.8 | 0.67 +Output | 0.00035959 | 0.00037472 | 0.00041627 | 0.0 | 0.00 +Modify | 1.8787 | 1.8787 | 1.8788 | 0.0 | 8.13 +Other | | 0.02917 | | | 0.13 + +Nlocal: 8800 ave 8911 max 8662 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 18358.5 ave 18438 max 18183 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 1.73191e+06 ave 1.77313e+06 max 1.68375e+06 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 6927655 +Ave neighs/atom = 196.80838 +Ave special neighs/atom = 9.8480114 +Neighbor list builds = 128 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.data_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.data_template deleted file mode 100644 index 61c0408ce3..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.data_template +++ /dev/null @@ -1,189 +0,0 @@ -this is a molecule template for: initial nylon crosslink, post-reacting - -18 atoms -17 bonds -31 angles -39 dihedrals -20 impropers - -Types - -1 9 -2 1 -3 1 -4 4 -5 4 -6 3 -7 3 -8 1 -9 1 -10 5 -11 8 -12 6 -13 3 -14 3 -15 7 -16 1 -17 3 -18 3 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 -16 0.000000 -17 0.000000 -18 0.000000 - -Coords - -1 -5.522237 -0.752722 1.631158 -2 -5.170398 -0.545733 0.178130 -3 -6.469695 -0.553072 -0.648889 -4 -6.052076 -1.721152 1.744648 -5 -6.183059 0.071387 1.971497 -6 -4.489340 -1.389197 -0.173156 -7 -4.637591 0.453703 0.051252 -8 -5.618658 0.138919 4.386107 -9 -4.669492 -0.989819 3.943591 -10 -4.270194 -0.766405 2.474102 -11 -3.348470 -1.875393 2.024289 -12 -3.569794 0.564183 2.345995 -13 -5.201079 -1.993301 4.044219 -14 -3.736682 -0.984819 4.598305 -15 -4.255402 1.370923 2.679069 -16 -6.136394 -0.339866 -2.136775 -17 -6.996331 -1.555519 -0.517408 -18 -7.153308 0.284949 -0.289930 - -Bonds - -1 9 1 2 -2 10 1 4 -3 10 1 5 -4 11 1 10 -5 1 2 3 -6 2 2 6 -7 2 2 7 -8 1 3 16 -9 2 3 17 -10 2 3 18 -11 1 8 9 -12 6 9 10 -13 2 9 13 -14 2 9 14 -15 7 10 11 -16 5 10 12 -17 8 12 15 - -Angles - -1 14 2 1 4 -2 14 2 1 5 -3 15 2 1 10 -4 16 4 1 5 -5 17 4 1 10 -6 17 5 1 10 -7 18 1 2 3 -8 19 1 2 6 -9 19 1 2 7 -10 1 3 2 6 -11 1 3 2 7 -12 3 6 2 7 -13 2 2 3 16 -14 1 2 3 17 -15 1 2 3 18 -16 1 16 3 17 -17 1 16 3 18 -18 3 17 3 18 -19 12 8 9 10 -20 1 8 9 13 -21 1 8 9 14 -22 13 13 9 10 -23 13 14 9 10 -24 3 13 9 14 -25 10 9 10 11 -26 8 9 10 12 -27 20 1 10 9 -28 21 11 10 12 -29 22 1 10 11 -30 23 1 10 12 -31 11 10 12 15 - -Dihedrals - -1 16 4 1 2 3 -2 17 4 1 2 6 -3 17 4 1 2 7 -4 16 5 1 2 3 -5 17 5 1 2 6 -6 17 5 1 2 7 -7 18 10 1 2 3 -8 19 10 1 2 6 -9 19 10 1 2 7 -10 20 2 1 10 9 -11 21 2 1 10 11 -12 22 2 1 10 12 -13 23 4 1 10 9 -14 24 4 1 10 11 -15 25 4 1 10 12 -16 23 5 1 10 9 -17 24 5 1 10 11 -18 25 5 1 10 12 -19 26 1 2 3 16 -20 27 1 2 3 17 -21 27 1 2 3 18 -22 4 16 3 2 6 -23 2 6 2 3 17 -24 2 6 2 3 18 -25 4 16 3 2 7 -26 2 7 2 3 17 -27 2 7 2 3 18 -28 14 8 9 10 11 -29 12 8 9 10 12 -30 28 8 9 10 1 -31 15 13 9 10 11 -32 13 13 9 10 12 -33 29 13 9 10 1 -34 15 14 9 10 11 -35 13 14 9 10 12 -36 29 14 9 10 1 -37 10 9 10 12 15 -38 11 11 10 12 15 -39 30 1 10 12 15 - -Impropers - -1 1 2 1 4 5 -2 1 2 1 4 10 -3 1 2 1 5 10 -4 1 4 1 5 10 -5 1 1 2 3 6 -6 1 1 2 3 7 -7 1 1 2 6 7 -8 1 3 2 6 7 -9 1 2 3 16 17 -10 1 2 3 16 18 -11 1 2 3 17 18 -12 1 16 3 17 18 -13 1 8 9 13 10 -14 1 8 9 14 10 -15 1 8 9 13 14 -16 1 13 9 14 10 -17 1 9 10 11 12 -18 1 1 10 9 11 -19 1 1 10 9 12 -20 1 1 10 11 12 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.molecule_template new file mode 100644 index 0000000000..40f3aa8276 --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_reacted.molecule_template @@ -0,0 +1,187 @@ +this is a molecule template for: initial nylon crosslink, post-reacting + + 18 atoms + 17 bonds + 31 angles + 39 dihedrals + 0 impropers + +Coords + + 1 -5.522237178 -0.752722499 1.631158408 + 2 -5.170398325 -0.545733378 0.178129978 + 3 -6.469694974 -0.553071841 -0.648889109 + 4 -6.052075697 -1.721152483 1.744647858 + 5 -6.183058842 0.071386755 1.971497329 + 6 -4.489339595 -1.389196844 -0.173156276 + 7 -4.637590712 0.453703382 0.051251954 + 8 -5.618657658 0.138918810 4.386106928 + 9 -4.669491736 -0.989818781 3.943591338 + 10 -4.270193542 -0.766405234 2.474102239 + 11 -3.348470373 -1.875393291 2.024289246 + 12 -3.569793683 0.564183226 2.345995471 + 13 -5.201078949 -1.993301389 4.044218837 + 14 -3.736681607 -0.984819193 4.598304847 + 15 -4.255401979 1.370923174 2.679069013 + 16 -6.136393628 -0.339866195 -2.136774990 + 17 -6.996331494 -1.555519161 -0.517408063 + 18 -7.153308038 0.284949373 -0.289930394 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + 16 0.000000 + 17 0.000000 + 18 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 3 16 + 9 c2-hc 3 17 + 10 c2-hc 3 18 + 11 c2-c2 8 9 + 12 c2-c_1 9 10 + 13 c2-hc 9 13 + 14 c2-hc 9 14 + 15 c_1-o_1 10 11 + 16 c_1-o 10 12 + 17 o-ho 12 15 + +Angles + + 1 c2-n-hn 2 1 4 + 2 c2-n-hn 2 1 5 + 3 c2-n-c_1 2 1 10 + 4 hn-n-hn 4 1 5 + 5 hn-n-c_1 4 1 10 + 6 hn-n-c_1 5 1 10 + 7 n-c2-c2 1 2 3 + 8 n-c2-hc 1 2 6 + 9 n-c2-hc 1 2 7 + 10 c2-c2-hc 3 2 6 + 11 c2-c2-hc 3 2 7 + 12 hc-c2-hc 6 2 7 + 13 c2-c2-c2 2 3 16 + 14 c2-c2-hc 2 3 17 + 15 c2-c2-hc 2 3 18 + 16 c2-c2-hc 16 3 17 + 17 c2-c2-hc 16 3 18 + 18 hc-c2-hc 17 3 18 + 19 c2-c2-c_1 8 9 10 + 20 c2-c2-hc 8 9 13 + 21 c2-c2-hc 8 9 14 + 22 hc-c2-c_1 13 9 10 + 23 hc-c2-c_1 14 9 10 + 24 hc-c2-hc 13 9 14 + 25 c2-c_1-o_1 9 10 11 + 26 c2-c_1-o 9 10 12 + 27 n-c_1-c2 1 10 9 + 28 o_1-c_1-o 11 10 12 + 29 n-c_1-o_1 1 10 11 + 30 n-c_1-o 1 10 12 + 31 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 n-c2-c2-c2 1 2 3 16 + 20 n-c2-c2-hc 1 2 3 17 + 21 n-c2-c2-hc 1 2 3 18 + 22 c2-c2-c2-hc 16 3 2 6 + 23 hc-c2-c2-hc 6 2 3 17 + 24 hc-c2-c2-hc 6 2 3 18 + 25 c2-c2-c2-hc 16 3 2 7 + 26 hc-c2-c2-hc 7 2 3 17 + 27 hc-c2-c2-hc 7 2 3 18 + 28 c2-c2-c_1-o_1 8 9 10 11 + 29 c2-c2-c_1-o 8 9 10 12 + 30 c2-c2-c_1-n 8 9 10 1 + 31 hc-c2-c_1-o_1 13 9 10 11 + 32 hc-c2-c_1-o 13 9 10 12 + 33 hc-c2-c_1-n 13 9 10 1 + 34 hc-c2-c_1-o_1 14 9 10 11 + 35 hc-c2-c_1-o 14 9 10 12 + 36 hc-c2-c_1-n 14 9 10 1 + 37 c2-c_1-o-ho 9 10 12 15 + 38 o_1-c_1-o-ho 11 10 12 15 + 39 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.data_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.data_template deleted file mode 100644 index 944d6918c5..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.data_template +++ /dev/null @@ -1,160 +0,0 @@ -this is a molecule template for: initial nylon crosslink, pre-reacting - -18 atoms -16 bonds -25 angles -23 dihedrals -14 impropers - -Types - -1 2 -2 1 -3 1 -4 4 -5 4 -6 3 -7 3 -8 1 -9 1 -10 5 -11 8 -12 6 -13 3 -14 3 -15 7 -16 1 -17 3 -18 3 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 -16 0.000000 -17 0.000000 -18 0.000000 - -Coords - -1 -4.922858 -0.946982 1.146055 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 -16 -3.964987 2.900602 -1.551341 -17 -4.460694 2.836102 0.668882 -18 -4.828494 3.219656 -0.122111 - -Bonds - -1 12 1 2 -2 4 1 4 -3 4 1 5 -4 1 2 3 -5 2 2 6 -6 2 2 7 -7 1 3 16 -8 2 3 17 -9 2 3 18 -10 1 8 9 -11 6 9 10 -12 2 9 13 -13 2 9 14 -14 7 10 11 -15 5 10 12 -16 8 12 15 - -Angles - -1 6 2 1 4 -2 6 2 1 5 -3 7 4 1 5 -4 24 1 2 3 -5 5 1 2 6 -6 5 1 2 7 -7 1 3 2 6 -8 1 3 2 7 -9 3 6 2 7 -10 2 2 3 16 -11 1 2 3 17 -12 1 2 3 18 -13 1 16 3 17 -14 1 16 3 18 -15 3 17 3 18 -16 12 8 9 10 -17 1 8 9 13 -18 1 8 9 14 -19 13 13 9 10 -20 13 14 9 10 -21 3 13 9 14 -22 10 9 10 11 -23 8 9 10 12 -24 21 11 10 12 -25 11 10 12 15 - -Dihedrals - -1 31 4 1 2 3 -2 32 4 1 2 6 -3 32 4 1 2 7 -4 31 5 1 2 3 -5 32 5 1 2 6 -6 32 5 1 2 7 -7 33 1 2 3 16 -8 1 1 2 3 17 -9 1 1 2 3 18 -10 4 16 3 2 6 -11 2 6 2 3 17 -12 2 6 2 3 18 -13 4 16 3 2 7 -14 2 7 2 3 17 -15 2 7 2 3 18 -16 14 8 9 10 11 -17 12 8 9 10 12 -18 15 13 9 10 11 -19 13 13 9 10 12 -20 15 14 9 10 11 -21 13 14 9 10 12 -22 10 9 10 12 15 -23 11 11 10 12 15 - -Impropers - -1 1 2 1 4 5 -2 9 9 10 11 12 -3 1 1 2 3 6 -4 1 1 2 3 7 -5 1 1 2 6 7 -6 1 3 2 6 7 -7 1 2 3 16 17 -8 1 2 3 16 18 -9 1 2 3 17 18 -10 1 16 3 17 18 -11 1 8 9 13 10 -12 1 8 9 14 10 -13 1 8 9 13 14 -14 1 13 9 14 10 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.molecule_template new file mode 100644 index 0000000000..7de7512f1c --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp1_unreacted.molecule_template @@ -0,0 +1,169 @@ +this is a molecule template for: initial nylon crosslink, pre-reacting + + 18 atoms + 16 bonds + 25 angles + 23 dihedrals + 2 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + 16 -3.964987378 2.900602044 -1.551341170 + 17 -4.460693773 2.836101897 0.668881952 + 18 -4.828494000 3.219655862 -0.122111278 + +Types + + 1 na + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + 16 0.000000 + 17 0.000000 + 18 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 na-c2 1 2 + 2 na-hn 1 4 + 3 na-hn 1 5 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 c2-c2 3 16 + 8 c2-hc 3 17 + 9 c2-hc 3 18 + 10 c2-c2 8 9 + 11 c2-c_1 9 10 + 12 c2-hc 9 13 + 13 c2-hc 9 14 + 14 c_1-o_1 10 11 + 15 c_1-o 10 12 + 16 o-ho 12 15 + +Angles + + 1 c2-na-hn 2 1 4 + 2 c2-na-hn 2 1 5 + 3 hn-na-hn 4 1 5 + 4 na-c2-c2 1 2 3 + 5 na-c2-hc 1 2 6 + 6 na-c2-hc 1 2 7 + 7 c2-c2-hc 3 2 6 + 8 c2-c2-hc 3 2 7 + 9 hc-c2-hc 6 2 7 + 10 c2-c2-c2 2 3 16 + 11 c2-c2-hc 2 3 17 + 12 c2-c2-hc 2 3 18 + 13 c2-c2-hc 16 3 17 + 14 c2-c2-hc 16 3 18 + 15 hc-c2-hc 17 3 18 + 16 c2-c2-c_1 8 9 10 + 17 c2-c2-hc 8 9 13 + 18 c2-c2-hc 8 9 14 + 19 hc-c2-c_1 13 9 10 + 20 hc-c2-c_1 14 9 10 + 21 hc-c2-hc 13 9 14 + 22 c2-c_1-o_1 9 10 11 + 23 c2-c_1-o 9 10 12 + 24 o_1-c_1-o 11 10 12 + 25 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-na-c2-c2 4 1 2 3 + 2 hn-na-c2-hc 4 1 2 6 + 3 hn-na-c2-hc 4 1 2 7 + 4 hn-na-c2-c2 5 1 2 3 + 5 hn-na-c2-hc 5 1 2 6 + 6 hn-na-c2-hc 5 1 2 7 + 7 na-c2-c2-c2 1 2 3 16 + 8 na-c2-c2-hc 1 2 3 17 + 9 na-c2-c2-hc 1 2 3 18 + 10 c2-c2-c2-hc 16 3 2 6 + 11 hc-c2-c2-hc 6 2 3 17 + 12 hc-c2-c2-hc 6 2 3 18 + 13 c2-c2-c2-hc 16 3 2 7 + 14 hc-c2-c2-hc 7 2 3 17 + 15 hc-c2-c2-hc 7 2 3 18 + 16 c2-c2-c_1-o_1 8 9 10 11 + 17 c2-c2-c_1-o 8 9 10 12 + 18 hc-c2-c_1-o_1 13 9 10 11 + 19 hc-c2-c_1-o 13 9 10 12 + 20 hc-c2-c_1-o_1 14 9 10 11 + 21 hc-c2-c_1-o 14 9 10 12 + 22 c2-c_1-o-ho 9 10 12 15 + 23 o_1-c_1-o-ho 11 10 12 15 + +Impropers + + 1 c2-na-hn-hn 2 1 4 5 + 2 c2-c_1-o_1-o 9 10 11 12 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.data_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.data_template deleted file mode 100644 index ffd3ef733c..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.data_template +++ /dev/null @@ -1,131 +0,0 @@ -this is a molecule template for: water condensation, post-reacting - -15 atoms -13 bonds -19 angles -16 dihedrals -10 impropers - -Types - -1 9 -2 1 -3 1 -4 10 -5 4 -6 3 -7 3 -8 1 -9 1 -10 5 -11 8 -12 11 -13 3 -14 3 -15 10 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.410000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 -0.820000 -13 0.000000 -14 0.000000 -15 0.410000 - -Coords - -1 -4.856280 -1.050468 1.432625 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 - -Bonds - -1 9 1 2 -2 10 1 5 -3 11 1 10 -4 1 2 3 -5 2 2 6 -6 2 2 7 -7 13 4 12 -8 1 8 9 -9 6 9 10 -10 2 9 13 -11 2 9 14 -12 7 10 11 -13 13 15 12 - -Angles - -1 14 2 1 5 -2 15 2 1 10 -3 17 5 1 10 -4 18 1 2 3 -5 19 1 2 6 -6 19 1 2 7 -7 1 3 2 6 -8 1 3 2 7 -9 3 6 2 7 -10 12 8 9 10 -11 1 8 9 13 -12 1 8 9 14 -13 13 13 9 10 -14 13 14 9 10 -15 3 13 9 14 -16 10 9 10 11 -17 20 1 10 9 -18 22 1 10 11 -19 25 15 12 4 - -Dihedrals - -1 16 5 1 2 3 -2 17 5 1 2 6 -3 17 5 1 2 7 -4 18 10 1 2 3 -5 19 10 1 2 6 -6 19 10 1 2 7 -7 20 2 1 10 9 -8 21 2 1 10 11 -9 23 5 1 10 9 -10 24 5 1 10 11 -11 14 8 9 10 11 -12 28 8 9 10 1 -13 15 13 9 10 11 -14 29 13 9 10 1 -15 15 14 9 10 11 -16 29 14 9 10 1 - -Impropers - -1 10 2 1 5 10 -2 11 1 10 9 11 -3 1 1 2 3 6 -4 1 1 2 3 7 -5 1 1 2 6 7 -6 1 3 2 6 7 -7 1 8 9 13 10 -8 1 8 9 14 10 -9 1 8 9 13 14 -10 1 13 9 14 10 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.molecule_template new file mode 100644 index 0000000000..2e91261468 --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_reacted.molecule_template @@ -0,0 +1,141 @@ +this is a molecule template for: water condensation, post-reacting + + 15 atoms + 13 bonds + 19 angles + 16 dihedrals + 2 impropers + +Coords + + 1 -4.856280281 -1.050467974 1.432625159 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hw + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o* + 13 hc + 14 hc + 15 hw + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.410000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 -0.820000 + 13 0.000000 + 14 0.000000 + 15 0.410000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 5 + 3 n-c_1 1 10 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 hw-o* 4 12 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 hw-o* 15 12 + +Angles + + 1 c2-n-hn 2 1 5 + 2 c2-n-c_1 2 1 10 + 3 hn-n-c_1 5 1 10 + 4 n-c2-c2 1 2 3 + 5 n-c2-hc 1 2 6 + 6 n-c2-hc 1 2 7 + 7 c2-c2-hc 3 2 6 + 8 c2-c2-hc 3 2 7 + 9 hc-c2-hc 6 2 7 + 10 c2-c2-c_1 8 9 10 + 11 c2-c2-hc 8 9 13 + 12 c2-c2-hc 8 9 14 + 13 hc-c2-c_1 13 9 10 + 14 hc-c2-c_1 14 9 10 + 15 hc-c2-hc 13 9 14 + 16 c2-c_1-o_1 9 10 11 + 17 n-c_1-c2 1 10 9 + 18 n-c_1-o_1 1 10 11 + 19 hw-o*-hw 15 12 4 + +Dihedrals + + 1 hn-n-c2-c2 5 1 2 3 + 2 hn-n-c2-hc 5 1 2 6 + 3 hn-n-c2-hc 5 1 2 7 + 4 c_1-n-c2-c2 10 1 2 3 + 5 c_1-n-c2-hc 10 1 2 6 + 6 c_1-n-c2-hc 10 1 2 7 + 7 c2-n-c_1-c2 2 1 10 9 + 8 c2-n-c_1-o_1 2 1 10 11 + 9 hn-n-c_1-c2 5 1 10 9 + 10 hn-n-c_1-o_1 5 1 10 11 + 11 c2-c2-c_1-o_1 8 9 10 11 + 12 c2-c2-c_1-n 8 9 10 1 + 13 hc-c2-c_1-o_1 13 9 10 11 + 14 hc-c2-c_1-n 13 9 10 1 + 15 hc-c2-c_1-o_1 14 9 10 11 + 16 hc-c2-c_1-n 14 9 10 1 + +Impropers + + 1 c2-n-hn-c_1 2 1 5 10 + 2 n-c_1-c2-o_1 1 10 9 11 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.data_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.data_template deleted file mode 100644 index 7abe15ada8..0000000000 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.data_template +++ /dev/null @@ -1,158 +0,0 @@ -this is a molecule template for: water condensation, pre-reacting - -15 atoms -14 bonds -25 angles -30 dihedrals -16 impropers - -Types - -1 9 -2 1 -3 1 -4 4 -5 4 -6 3 -7 3 -8 1 -9 1 -10 5 -11 8 -12 6 -13 3 -14 3 -15 7 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 - -Coords - -1 -4.922858 -0.946982 1.146055 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 - -Bonds - -1 9 1 2 -2 10 1 4 -3 10 1 5 -4 11 1 10 -5 1 2 3 -6 2 2 6 -7 2 2 7 -8 1 8 9 -9 6 9 10 -10 2 9 13 -11 2 9 14 -12 7 10 11 -13 5 10 12 -14 8 12 15 - -Angles - -1 14 2 1 4 -2 14 2 1 5 -3 15 2 1 10 -4 16 4 1 5 -5 17 4 1 10 -6 17 5 1 10 -7 18 1 2 3 -8 19 1 2 6 -9 19 1 2 7 -10 1 3 2 6 -11 1 3 2 7 -12 3 6 2 7 -13 12 8 9 10 -14 1 8 9 13 -15 1 8 9 14 -16 13 13 9 10 -17 13 14 9 10 -18 3 13 9 14 -19 10 9 10 11 -20 8 9 10 12 -21 20 1 10 9 -22 21 11 10 12 -23 22 1 10 11 -24 23 1 10 12 -25 11 10 12 15 - -Dihedrals - -1 16 4 1 2 3 -2 17 4 1 2 6 -3 17 4 1 2 7 -4 16 5 1 2 3 -5 17 5 1 2 6 -6 17 5 1 2 7 -7 18 10 1 2 3 -8 19 10 1 2 6 -9 19 10 1 2 7 -10 20 2 1 10 9 -11 21 2 1 10 11 -12 22 2 1 10 12 -13 23 4 1 10 9 -14 24 4 1 10 11 -15 25 4 1 10 12 -16 23 5 1 10 9 -17 24 5 1 10 11 -18 25 5 1 10 12 -19 14 8 9 10 11 -20 12 8 9 10 12 -21 28 8 9 10 1 -22 15 13 9 10 11 -23 13 13 9 10 12 -24 29 13 9 10 1 -25 15 14 9 10 11 -26 13 14 9 10 12 -27 29 14 9 10 1 -28 10 9 10 12 15 -29 11 11 10 12 15 -30 30 1 10 12 15 - -Impropers - -1 1 2 1 4 5 -2 1 2 1 4 10 -3 1 2 1 5 10 -4 1 4 1 5 10 -5 1 1 2 3 6 -6 1 1 2 3 7 -7 1 1 2 6 7 -8 1 3 2 6 7 -9 1 8 9 13 10 -10 1 8 9 14 10 -11 1 8 9 13 14 -12 1 13 9 14 10 -13 1 9 10 11 12 -14 1 1 10 9 11 -15 1 1 10 9 12 -16 1 1 10 11 12 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.molecule_template new file mode 100644 index 0000000000..86a772634d --- /dev/null +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/rxn1_stp2_unreacted.molecule_template @@ -0,0 +1,157 @@ +this is a molecule template for: water condensation, pre-reacting + + 15 atoms + 14 bonds + 25 angles + 30 dihedrals + 0 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 c_1-o 10 12 + 14 o-ho 12 15 + +Angles + + 1 c2-n-hn 2 1 4 + 2 c2-n-hn 2 1 5 + 3 c2-n-c_1 2 1 10 + 4 hn-n-hn 4 1 5 + 5 hn-n-c_1 4 1 10 + 6 hn-n-c_1 5 1 10 + 7 n-c2-c2 1 2 3 + 8 n-c2-hc 1 2 6 + 9 n-c2-hc 1 2 7 + 10 c2-c2-hc 3 2 6 + 11 c2-c2-hc 3 2 7 + 12 hc-c2-hc 6 2 7 + 13 c2-c2-c_1 8 9 10 + 14 c2-c2-hc 8 9 13 + 15 c2-c2-hc 8 9 14 + 16 hc-c2-c_1 13 9 10 + 17 hc-c2-c_1 14 9 10 + 18 hc-c2-hc 13 9 14 + 19 c2-c_1-o_1 9 10 11 + 20 c2-c_1-o 9 10 12 + 21 n-c_1-c2 1 10 9 + 22 o_1-c_1-o 11 10 12 + 23 n-c_1-o_1 1 10 11 + 24 n-c_1-o 1 10 12 + 25 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 c2-c2-c_1-o_1 8 9 10 11 + 20 c2-c2-c_1-o 8 9 10 12 + 21 c2-c2-c_1-n 8 9 10 1 + 22 hc-c2-c_1-o_1 13 9 10 11 + 23 hc-c2-c_1-o 13 9 10 12 + 24 hc-c2-c_1-n 13 9 10 1 + 25 hc-c2-c_1-o_1 14 9 10 11 + 26 hc-c2-c_1-o 14 9 10 12 + 27 hc-c2-c_1-n 14 9 10 1 + 28 c2-c_1-o-ho 9 10 12 15 + 29 o_1-c_1-o-ho 11 10 12 15 + 30 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 0e6e97cd46..1309eff3a3 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -9,9 +9,9 @@ atom_style full pair_style lj/class2 8 -angle_style class2 +angle_style class2 -bond_style class2 +bond_style class2 dihedral_style class2 @@ -21,12 +21,12 @@ read_data tiny_epoxy.data velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_pre.data_template -molecule mol2 rxn1_stp1_post.data_template -molecule mol3 rxn1_stp2_post.data_template -molecule mol4 rxn2_stp1_pre.data_template -molecule mol5 rxn2_stp1_post.data_template -molecule mol6 rxn2_stp2_post.data_template +molecule mol1 rxn1_stp1_pre.molecule_template +molecule mol2 rxn1_stp1_post.molecule_template +molecule mol3 rxn1_stp2_post.molecule_template +molecule mol4 rxn2_stp1_pre.molecule_template +molecule mol5 rxn2_stp1_post.molecule_template +molecule mol6 rxn2_stp2_post.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 deleted file mode 100644 index 6ca0361513..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 19 = max # of 1-4 neighbors - 22 = max # of special neighbors - special bonds CPU = 0.000286808 secs - read_data CPU = 0.00724107 secs -Read molecule mol1: - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 31 impropers with max type 5 -Read molecule mol2: - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 34 impropers with max type 5 -Read molecule mol3: - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 31 impropers with max type 5 -Read molecule mol4: - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 43 impropers with max type 5 -Read molecule mol5: - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 46 impropers with max type 5 -Read molecule mol6: - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 43 impropers with max type 22 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 17.28 | 17.28 | 17.28 Mbytes -Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] - 0 300 0 0 0 0 - 50 391.52956 1 0 0 0 - 100 475.26826 1 1 0 0 - 150 605.26215 1 1 1 0 - 200 545.7485 1 1 1 0 - 250 461.64929 1 1 1 1 - 300 452.10611 1 1 1 1 - 350 379.61671 1 1 1 1 - 400 331.22444 1 1 1 1 - 450 275.63969 1 1 1 1 - 500 316.63407 1 1 1 1 - 550 261.39841 1 1 1 1 - 600 313.70928 1 1 1 1 - 650 294.24011 1 1 1 1 - 700 285.81736 1 1 1 1 - 750 340.37496 1 1 1 1 - 800 333.2496 1 1 1 1 - 850 307.40826 1 1 1 1 - 900 304.68718 1 1 1 1 - 950 328.0289 1 1 1 1 - 1000 290.22808 1 1 1 1 - 1050 272.78518 1 1 1 1 - 1100 291.30546 1 1 1 1 - 1150 320.33992 1 1 1 1 - 1200 330.57057 1 1 1 1 - 1250 300.51008 1 1 1 1 - 1300 293.6209 1 1 1 1 - 1350 324.36604 1 1 1 1 - 1400 331.15408 1 1 1 1 - 1450 302.23396 1 1 1 1 - 1500 297.55562 1 1 1 1 - 1550 277.3187 1 1 1 1 - 1600 289.66052 1 1 1 1 - 1650 281.85404 1 1 1 1 - 1700 293.4999 1 1 1 1 - 1750 306.21866 1 1 1 1 - 1800 283.22696 1 1 1 1 - 1850 295.10473 1 1 1 1 - 1900 317.3843 1 1 1 1 - 1950 305.14825 1 1 1 1 - 2000 289.00911 1 1 1 1 -Loop time of 1.87066 on 1 procs for 2000 steps with 118 atoms - -Performance: 92.374 ns/day, 0.260 hours/ns, 1069.141 timesteps/s -98.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 6.86 -Bond | 0.77458 | 0.77458 | 0.77458 | 0.0 | 41.41 -Neigh | 0.45068 | 0.45068 | 0.45068 | 0.0 | 24.09 -Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 1.59 -Output | 0.31635 | 0.31635 | 0.31635 | 0.0 | 16.91 -Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 8.90 -Other | | 0.004368 | | | 0.23 - -Nlocal: 118 ave 118 max 118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 332 ave 332 max 332 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4338 ave 4338 max 4338 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4338 -Ave neighs/atom = 36.7627 -Ave special neighs/atom = 10.5763 -Neighbor list builds = 2000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 deleted file mode 100644 index 4673ba3980..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 19 = max # of 1-4 neighbors - 22 = max # of special neighbors - special bonds CPU = 0.000239905 secs - read_data CPU = 0.0080783 secs -Read molecule mol1: - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 31 impropers with max type 5 -Read molecule mol2: - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 34 impropers with max type 5 -Read molecule mol3: - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 31 impropers with max type 5 -Read molecule mol4: - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 43 impropers with max type 5 -Read molecule mol5: - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 46 impropers with max type 5 -Read molecule mol6: - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 43 impropers with max type 22 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes -Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] - 0 300 0 0 0 0 - 50 391.52956 1 0 0 0 - 100 475.26826 1 1 0 0 - 150 605.26215 1 1 1 0 - 200 545.7485 1 1 1 0 - 250 461.64929 1 1 1 1 - 300 452.10611 1 1 1 1 - 350 379.61671 1 1 1 1 - 400 331.22444 1 1 1 1 - 450 275.63969 1 1 1 1 - 500 316.63407 1 1 1 1 - 550 261.39841 1 1 1 1 - 600 313.70928 1 1 1 1 - 650 294.24011 1 1 1 1 - 700 285.81736 1 1 1 1 - 750 340.37496 1 1 1 1 - 800 333.2496 1 1 1 1 - 850 307.40826 1 1 1 1 - 900 304.68718 1 1 1 1 - 950 328.0289 1 1 1 1 - 1000 290.22808 1 1 1 1 - 1050 272.78518 1 1 1 1 - 1100 291.30546 1 1 1 1 - 1150 320.33992 1 1 1 1 - 1200 330.57057 1 1 1 1 - 1250 300.51008 1 1 1 1 - 1300 293.6209 1 1 1 1 - 1350 324.36604 1 1 1 1 - 1400 331.15408 1 1 1 1 - 1450 302.23396 1 1 1 1 - 1500 297.55562 1 1 1 1 - 1550 277.3187 1 1 1 1 - 1600 289.66052 1 1 1 1 - 1650 281.85404 1 1 1 1 - 1700 293.4999 1 1 1 1 - 1750 306.21866 1 1 1 1 - 1800 283.22695 1 1 1 1 - 1850 295.10472 1 1 1 1 - 1900 317.38431 1 1 1 1 - 1950 305.14824 1 1 1 1 - 2000 289.00909 1 1 1 1 -Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms - -Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44 -Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44 -Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67 -Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42 -Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05 -Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65 -Other | | 0.002287 | | | 0.33 - -Nlocal: 29.5 ave 41 max 18 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 306 ave 349 max 269 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 1084.5 ave 2154 max 397 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 4338 -Ave neighs/atom = 36.7627 -Ave special neighs/atom = 10.5763 -Neighbor list builds = 2000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 new file mode 100644 index 0000000000..24b8fb0987 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 @@ -0,0 +1,249 @@ +LAMMPS (4 Nov 2022) +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_epoxy.data +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.015 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +molecule mol2 rxn1_stp1_post.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +molecule mol3 rxn1_stp2_post.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +molecule mol4 rxn2_stp1_pre.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +molecule mol5 rxn2_stp1_post.molecule_template +Read molecule template mol5: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +molecule mol6 rxn2_stp2_post.molecule_template +Read molecule template mol6: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + +run 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 16.64 | 16.64 | 16.64 Mbytes + Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 378.29345 1 0 0 0 + 100 471.04152 1 1 0 0 + 150 583.79755 1 1 1 0 + 200 526.00812 1 1 1 1 + 250 429.56812 1 1 1 1 + 300 512.54655 1 1 1 1 + 350 461.18357 1 1 1 1 + 400 379.38965 1 1 1 1 + 450 424.89528 1 1 1 1 + 500 324.72257 1 1 1 1 + 550 302.91042 1 1 1 1 + 600 253.80911 1 1 1 1 + 650 252.90262 1 1 1 1 + 700 270.62628 1 1 1 1 + 750 311.64391 1 1 1 1 + 800 318.9413 1 1 1 1 + 850 354.20196 1 1 1 1 + 900 302.19641 1 1 1 1 + 950 316.97905 1 1 1 1 + 1000 303.08194 1 1 1 1 + 1050 317.51619 1 1 1 1 + 1100 287.57204 1 1 1 1 + 1150 226.72101 1 1 1 1 + 1200 283.97519 1 1 1 1 + 1250 287.0607 1 1 1 1 + 1300 327.65278 1 1 1 1 + 1350 316.06809 1 1 1 1 + 1400 337.69947 1 1 1 1 + 1450 326.12278 1 1 1 1 + 1500 300.89265 1 1 1 1 + 1550 325.2415 1 1 1 1 + 1600 294.1844 1 1 1 1 + 1650 293.98596 1 1 1 1 + 1700 317.35477 1 1 1 1 + 1750 296.97768 1 1 1 1 + 1800 274.97297 1 1 1 1 + 1850 335.36697 1 1 1 1 + 1900 315.3756 1 1 1 1 + 1950 260.65335 1 1 1 1 + 2000 354.03612 1 1 1 1 +Loop time of 0.910097 on 1 procs for 2000 steps with 118 atoms + +Performance: 189.870 ns/day, 0.126 hours/ns, 2197.568 timesteps/s, 259.313 katom-step/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10286 | 0.10286 | 0.10286 | 0.0 | 11.30 +Bond | 0.63714 | 0.63714 | 0.63714 | 0.0 | 70.01 +Neigh | 0.013949 | 0.013949 | 0.013949 | 0.0 | 1.53 +Comm | 0.0056606 | 0.0056606 | 0.0056606 | 0.0 | 0.62 +Output | 0.00055825 | 0.00055825 | 0.00055825 | 0.0 | 0.06 +Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 16.07 +Other | | 0.003637 | | | 0.40 + +Nlocal: 118 ave 118 max 118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 372 ave 372 max 372 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3487 ave 3487 max 3487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3487 +Ave neighs/atom = 29.550847 +Ave special neighs/atom = 10.576271 +Neighbor list builds = 68 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 new file mode 100644 index 0000000000..5d1a80405a --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 @@ -0,0 +1,249 @@ +LAMMPS (4 Nov 2022) +# two molecules DGEBA (diepoxy) and one DETA (linker) +# two crosslinking reactions + +units real + +boundary p p p + +atom_style full + +pair_style lj/class2 8 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_epoxy.data +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.013 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_pre.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +molecule mol2 rxn1_stp1_post.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +molecule mol3 rxn1_stp2_post.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +molecule mol4 rxn2_stp1_pre.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +molecule mol5 rxn2_stp1_post.molecule_template +Read molecule template mol5: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +molecule mol6 rxn2_stp2_post.molecule_template +Read molecule template mol6: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix rxns all bond/react stabilization yes statted_grp .03 react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +thermo_style custom step temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + +run 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 16.63 | 16.63 | 16.64 Mbytes + Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 378.29345 1 0 0 0 + 100 471.04152 1 1 0 0 + 150 583.79755 1 1 1 0 + 200 526.00812 1 1 1 1 + 250 429.56812 1 1 1 1 + 300 512.54655 1 1 1 1 + 350 461.18357 1 1 1 1 + 400 379.38965 1 1 1 1 + 450 424.89528 1 1 1 1 + 500 324.72257 1 1 1 1 + 550 302.91042 1 1 1 1 + 600 253.80911 1 1 1 1 + 650 252.90262 1 1 1 1 + 700 270.62628 1 1 1 1 + 750 311.64391 1 1 1 1 + 800 318.9413 1 1 1 1 + 850 354.20196 1 1 1 1 + 900 302.19641 1 1 1 1 + 950 316.97905 1 1 1 1 + 1000 303.08194 1 1 1 1 + 1050 317.51619 1 1 1 1 + 1100 287.57204 1 1 1 1 + 1150 226.72101 1 1 1 1 + 1200 283.97519 1 1 1 1 + 1250 287.0607 1 1 1 1 + 1300 327.65278 1 1 1 1 + 1350 316.06809 1 1 1 1 + 1400 337.69947 1 1 1 1 + 1450 326.12278 1 1 1 1 + 1500 300.89265 1 1 1 1 + 1550 325.2415 1 1 1 1 + 1600 294.1844 1 1 1 1 + 1650 293.98596 1 1 1 1 + 1700 317.35477 1 1 1 1 + 1750 296.97768 1 1 1 1 + 1800 274.97297 1 1 1 1 + 1850 335.36698 1 1 1 1 + 1900 315.3756 1 1 1 1 + 1950 260.65334 1 1 1 1 + 2000 354.03612 1 1 1 1 +Loop time of 0.47159 on 4 procs for 2000 steps with 118 atoms + +Performance: 366.420 ns/day, 0.065 hours/ns, 4240.970 timesteps/s, 500.434 katom-step/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.016546 | 0.024458 | 0.038858 | 5.5 | 5.19 +Bond | 0.072622 | 0.16458 | 0.21778 | 13.9 | 34.90 +Neigh | 0.0056307 | 0.0056812 | 0.0057292 | 0.1 | 1.20 +Comm | 0.028022 | 0.095922 | 0.19526 | 20.3 | 20.34 +Output | 0.00034591 | 0.00041633 | 0.00062378 | 0.0 | 0.09 +Modify | 0.17613 | 0.17649 | 0.17711 | 0.1 | 37.43 +Other | | 0.00404 | | | 0.86 + +Nlocal: 29.5 ave 45 max 7 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 315 ave 343 max 287 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 871.75 ave 1772 max 236 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 3487 +Ave neighs/atom = 29.550847 +Ave special neighs/atom = 10.576271 +Neighbor list builds = 68 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data nofix +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template b/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template deleted file mode 100644 index e510883432..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template +++ /dev/null @@ -1,315 +0,0 @@ -rxn1_stp1_post - -31 atoms -30 bonds -55 angles -75 dihedrals -34 impropers - -Types - -1 1 -2 6 -3 1 -4 7 -5 4 -6 7 -7 8 -8 8 -9 8 -10 8 -11 8 -12 9 -13 1 -14 1 -15 9 -16 9 -17 1 -18 1 -19 10 -20 8 -21 8 -22 8 -23 8 -24 10 -25 10 -26 10 -27 10 -28 8 -29 8 -30 8 -31 8 - -Charges - -1 0.000000 -2 0.000000 -3 0.000000 -4 0.100000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.000000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 -0.025000 -16 -0.025000 -17 0.000000 -18 0.000000 -19 0.000000 -20 0.000000 -21 0.000000 -22 0.000000 -23 0.000000 -24 0.000000 -25 0.000000 -26 0.000000 -27 0.000000 -28 0.000000 -29 0.000000 -30 0.000000 -31 0.000000 - -Coords - -1 22.582573 10.988183 -5.014054 -2 23.904713 10.750493 -4.202215 -3 23.989172 9.487042 -3.323374 -4 24.067001 11.723383 -4.037435 -5 24.627851 7.325302 -3.319944 -6 24.554632 8.418972 -4.080365 -7 22.667763 11.445703 -5.999605 -8 21.787441 10.247643 -4.916974 -9 24.964962 10.712683 -4.449374 -10 24.616703 9.689913 -2.456034 -11 22.989313 9.208153 -2.991455 -12 18.808882 13.758042 -3.958724 -13 19.293213 12.549683 -3.196594 -14 20.810543 12.417832 -3.417504 -15 21.090193 12.251203 -4.891234 -16 17.657042 16.437199 -3.985224 -17 19.126713 16.210239 -4.245154 -18 19.589151 14.957593 -3.479565 -19 19.000433 13.609432 -5.041715 -20 18.761223 11.614392 -3.573184 -21 19.082903 12.688992 -2.085145 -22 21.202852 11.511562 -2.848624 -23 21.328482 13.360252 -3.038924 -24 19.949852 12.199403 -5.680355 -25 21.477343 13.247442 -5.445915 -26 17.080341 15.555528 -4.334374 -27 17.319832 17.341927 -4.532204 -28 19.720472 17.115158 -3.887564 -29 19.298622 16.058659 -5.361685 -30 19.410772 15.105113 -2.363724 -31 20.700163 14.782252 -3.666344 - -Bonds - -1 1 1 8 -2 16 1 2 -3 1 1 7 -4 13 1 15 -5 16 3 2 -6 12 2 9 -7 17 2 4 -8 3 3 6 -9 1 3 10 -10 1 3 11 -11 8 6 5 -12 13 13 12 -13 13 18 12 -14 14 12 19 -15 15 13 14 -16 1 13 20 -17 1 13 21 -18 13 14 15 -19 1 14 22 -20 1 14 23 -21 14 15 24 -22 14 15 25 -23 13 17 16 -24 14 16 26 -25 14 16 27 -26 15 17 18 -27 1 17 28 -28 1 17 29 -29 1 18 30 -30 1 18 31 - -Angles - -1 30 2 1 8 -2 2 8 1 7 -3 26 8 1 15 -4 30 2 1 7 -5 31 2 1 15 -6 26 7 1 15 -7 32 1 2 3 -8 33 1 2 9 -9 34 1 2 4 -10 33 3 2 9 -11 34 3 2 4 -12 35 4 2 9 -13 36 2 3 6 -14 30 2 3 10 -15 30 2 3 11 -16 3 6 3 10 -17 3 6 3 11 -18 2 10 3 11 -19 22 3 6 5 -20 23 13 12 18 -21 24 13 12 19 -22 24 18 12 19 -23 25 14 13 12 -24 26 20 13 12 -25 26 21 13 12 -26 27 14 13 20 -27 27 14 13 21 -28 2 20 13 21 -29 25 13 14 15 -30 27 13 14 22 -31 27 13 14 23 -32 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3 6 + 9 c2-hc 3 10 + 10 c2-hc 3 11 + 11 oc-ho 4 25 + 12 cp-oc 6 5 + 13 c2-na 13 12 + 14 c2-na 18 12 + 15 na-hn 12 19 + 16 c2-c2 13 14 + 17 c2-hc 13 20 + 18 c2-hc 13 21 + 19 c2-na 14 15 + 20 c2-hc 14 22 + 21 c2-hc 14 23 + 22 c2-na 32 15 + 23 c2-na 17 16 + 24 na-hn 16 26 + 25 na-hn 16 27 + 26 c2-c2 17 18 + 27 c2-hc 17 28 + 28 c2-hc 17 29 + 29 c2-hc 18 30 + 30 c2-hc 18 31 + 31 oc-ho 35 24 + 32 c2-hc 32 39 + 33 c2-c3 32 33 + 34 c2-hc 32 38 + 35 c3-oc 35 33 + 36 c2-c3 34 33 + 37 c3-hc 40 33 + 38 c2-oc 34 37 + 39 c2-hc 34 41 + 40 c2-hc 34 42 + 41 cp-oc 37 36 + +Angles + + 1 c3m-c2-hc 2 1 8 + 2 hc-c2-hc 8 1 7 + 3 hc-c2-na 8 1 15 + 4 c3m-c2-hc 2 1 7 + 5 c3m-c2-na 2 1 15 + 6 hc-c2-na 7 1 15 + 7 c2-c3m-c2 1 2 3 + 8 c2-c3m-hc 1 2 9 + 9 c2-c3m-oc 1 2 4 + 10 c2-c3m-hc 3 2 9 + 11 c2-c3m-oc 3 2 4 + 12 oc-c3m-hc 4 2 9 + 13 c3m-c2-oc 2 3 6 + 14 c3m-c2-hc 2 3 10 + 15 c3m-c2-hc 2 3 11 + 16 oc-c2-hc 6 3 10 + 17 oc-c2-hc 6 3 11 + 18 hc-c2-hc 10 3 11 + 19 c3m-oc-ho 2 4 25 + 20 c2-oc-cp 3 6 5 + 21 c2-na-c2 13 12 18 + 22 c2-na-hn 13 12 19 + 23 c2-na-hn 18 12 19 + 24 c2-c2-na 14 13 12 + 25 hc-c2-na 20 13 12 + 26 hc-c2-na 21 13 12 + 27 c2-c2-hc 14 13 20 + 28 c2-c2-hc 14 13 21 + 29 hc-c2-hc 20 13 21 + 30 c2-c2-na 13 14 15 + 31 c2-c2-hc 13 14 22 + 32 c2-c2-hc 13 14 23 + 33 hc-c2-na 22 14 15 + 34 hc-c2-na 23 14 15 + 35 hc-c2-hc 22 14 23 + 36 c2-na-c2 1 15 14 + 37 c2-na-c2 1 15 32 + 38 c2-na-c2 14 15 32 + 39 c2-na-hn 17 16 26 + 40 c2-na-hn 17 16 27 + 41 hn-na-hn 26 16 27 + 42 c2-c2-na 18 17 16 + 43 hc-c2-na 28 17 16 + 44 hc-c2-na 29 17 16 + 45 c2-c2-hc 18 17 28 + 46 c2-c2-hc 18 17 29 + 47 hc-c2-hc 28 17 29 + 48 c2-c2-na 17 18 12 + 49 hc-c2-na 30 18 12 + 50 hc-c2-na 31 18 12 + 51 c2-c2-hc 17 18 30 + 52 c2-c2-hc 17 18 31 + 53 hc-c2-hc 30 18 31 + 54 hc-c2-na 39 32 15 + 55 na-c2-c3 15 32 33 + 56 hc-c2-na 38 32 15 + 57 hc-c2-c3 39 32 33 + 58 hc-c2-hc 39 32 38 + 59 hc-c2-c3 38 32 33 + 60 c2-c3-oc 32 33 35 + 61 c2-c3-c2 32 33 34 + 62 c2-c3-hc 32 33 40 + 63 c2-c3-oc 34 33 35 + 64 oc-c3-hc 35 33 40 + 65 c2-c3-hc 34 33 40 + 66 oc-c2-c3 37 34 33 + 67 hc-c2-c3 41 34 33 + 68 hc-c2-c3 42 34 33 + 69 oc-c2-hc 37 34 41 + 70 oc-c2-hc 37 34 42 + 71 hc-c2-hc 41 34 42 + 72 ho-oc-c3 24 35 33 + 73 c2-oc-cp 34 37 36 + +Dihedrals + + 1 hc-c2-c3m-c2 8 1 2 3 + 2 hc-c2-c3m-hc 8 1 2 9 + 3 hc-c2-c3m-oc 8 1 2 4 + 4 hc-c2-c3m-c2 7 1 2 3 + 5 hc-c2-c3m-hc 7 1 2 9 + 6 hc-c2-c3m-oc 7 1 2 4 + 7 na-c2-c3m-c2 15 1 2 3 + 8 na-c2-c3m-hc 15 1 2 9 + 9 na-c2-c3m-oc 15 1 2 4 + 10 hc-c2-na-c2 8 1 15 14 + 11 hc-c2-na-c2 8 1 15 32 + 12 c3m-c2-na-c2 2 1 15 14 + 13 c3m-c2-na-c2 2 1 15 32 + 14 hc-c2-na-c2 7 1 15 14 + 15 hc-c2-na-c2 7 1 15 32 + 16 oc-c2-c3m-c2 6 3 2 1 + 17 hc-c2-c3m-c2 10 3 2 1 + 18 hc-c2-c3m-c2 11 3 2 1 + 19 oc-c2-c3m-hc 6 3 2 9 + 20 hc-c2-c3m-hc 10 3 2 9 + 21 hc-c2-c3m-hc 11 3 2 9 + 22 oc-c2-c3m-oc 6 3 2 4 + 23 hc-c2-c3m-oc 10 3 2 4 + 24 hc-c2-c3m-oc 11 3 2 4 + 25 c2-c3m-oc-ho 1 2 4 25 + 26 c2-c3m-oc-ho 3 2 4 25 + 27 hc-c3m-oc-ho 9 2 4 25 + 28 c3m-c2-oc-cp 2 3 6 5 + 29 hc-c2-oc-cp 10 3 6 5 + 30 hc-c2-oc-cp 11 3 6 5 + 31 c2-c2-na-c2 14 13 12 18 + 32 hc-c2-na-c2 20 13 12 18 + 33 hc-c2-na-c2 21 13 12 18 + 34 c2-c2-na-hn 14 13 12 19 + 35 hc-c2-na-hn 20 13 12 19 + 36 hc-c2-na-hn 21 13 12 19 + 37 c2-c2-na-c2 17 18 12 13 + 38 hc-c2-na-c2 30 18 12 13 + 39 hc-c2-na-c2 31 18 12 13 + 40 c2-c2-na-hn 17 18 12 19 + 41 hc-c2-na-hn 30 18 12 19 + 42 hc-c2-na-hn 31 18 12 19 + 43 na-c2-c2-na 12 13 14 15 + 44 hc-c2-c2-na 22 14 13 12 + 45 hc-c2-c2-na 23 14 13 12 + 46 hc-c2-c2-na 20 13 14 15 + 47 hc-c2-c2-hc 20 13 14 22 + 48 hc-c2-c2-hc 20 13 14 23 + 49 hc-c2-c2-na 21 13 14 15 + 50 hc-c2-c2-hc 21 13 14 22 + 51 hc-c2-c2-hc 21 13 14 23 + 52 c2-c2-na-c2 13 14 15 1 + 53 c2-c2-na-c2 13 14 15 32 + 54 hc-c2-na-c2 22 14 15 1 + 55 hc-c2-na-c2 22 14 15 32 + 56 hc-c2-na-c2 23 14 15 1 + 57 hc-c2-na-c2 23 14 15 32 + 58 hc-c2-na-c2 39 32 15 1 + 59 c3-c2-na-c2 33 32 15 1 + 60 hc-c2-na-c2 38 32 15 1 + 61 hc-c2-na-c2 39 32 15 14 + 62 c3-c2-na-c2 33 32 15 14 + 63 hc-c2-na-c2 38 32 15 14 + 64 c2-c2-na-hn 18 17 16 26 + 65 hc-c2-na-hn 28 17 16 26 + 66 hc-c2-na-hn 29 17 16 26 + 67 c2-c2-na-hn 18 17 16 27 + 68 hc-c2-na-hn 28 17 16 27 + 69 hc-c2-na-hn 29 17 16 27 + 70 na-c2-c2-na 16 17 18 12 + 71 hc-c2-c2-na 30 18 17 16 + 72 hc-c2-c2-na 31 18 17 16 + 73 hc-c2-c2-na 28 17 18 12 + 74 hc-c2-c2-hc 28 17 18 30 + 75 hc-c2-c2-hc 28 17 18 31 + 76 hc-c2-c2-na 29 17 18 12 + 77 hc-c2-c2-hc 29 17 18 30 + 78 hc-c2-c2-hc 29 17 18 31 + 79 na-c2-c3-oc 15 32 33 35 + 80 na-c2-c3-c2 15 32 33 34 + 81 na-c2-c3-hc 15 32 33 40 + 82 hc-c2-c3-oc 39 32 33 35 + 83 hc-c2-c3-c2 39 32 33 34 + 84 hc-c2-c3-hc 39 32 33 40 + 85 hc-c2-c3-oc 38 32 33 35 + 86 hc-c2-c3-c2 38 32 33 34 + 87 hc-c2-c3-hc 38 32 33 40 + 88 ho-oc-c3-c2 24 35 33 32 + 89 ho-oc-c3-c2 24 35 33 34 + 90 ho-oc-c3-hc 24 35 33 40 + 91 oc-c2-c3-c2 37 34 33 32 + 92 hc-c2-c3-c2 41 34 33 32 + 93 hc-c2-c3-c2 42 34 33 32 + 94 oc-c2-c3-oc 37 34 33 35 + 95 hc-c2-c3-oc 41 34 33 35 + 96 hc-c2-c3-oc 42 34 33 35 + 97 oc-c2-c3-hc 37 34 33 40 + 98 hc-c2-c3-hc 41 34 33 40 + 99 hc-c2-c3-hc 42 34 33 40 + 100 c3-c2-oc-cp 33 34 37 36 + 101 hc-c2-oc-cp 41 34 37 36 + 102 hc-c2-oc-cp 42 34 37 36 + +Impropers + + 1 c2-na-c2-hn 13 12 18 19 + 2 c2-na-c2-c2 1 15 14 32 + 3 c2-na-hn-hn 17 16 26 27 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data b/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data index d98006b107..90c074fde0 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data +++ b/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data @@ -1,1582 +1,1765 @@ # two molecules DGEBA (diepoxy) and one DETA (linker) -118 atoms -123 bonds -221 angles -302 dihedrals -115 impropers -11 atom types -19 bond types -50 angle types -66 dihedral types -22 improper types +118 atoms +123 bonds +221 angles +302 dihedrals +115 impropers +11 atom types +19 bond types +50 angle types +66 dihedral types +22 improper types 10 30 xlo xhi -10 20 ylo yhi -15 10 zlo zhi -Masses +Atom Type Labels -1 12.011150 # c2 -2 12.011150 # c3m -3 15.999400 # o3e -4 12.011150 # cp -5 12.011150 # c -6 12.011150 # c3 -7 15.999400 # oc -8 1.007970 # hc -9 14.006700 # na -10 1.007970 # hn -11 1.007970 # ho +1 c2 +2 c3m +3 o3e +4 cp +5 c +6 c3 +7 oc +8 hc +9 na +10 hn +11 ho -Pair Coeffs # lj/class2/coul/long +Bond Type Labels -1 0.0540000000 4.0100000000 # c2 -2 0.0540000000 4.0100000000 # c3m -3 0.2400000000 3.5350000000 # o3e -4 0.0640000000 4.0100000000 # cp -5 0.0540000000 4.0100000000 # c -6 0.0540000000 4.0100000000 # c3 -7 0.2400000000 3.5350000000 # oc -8 0.0200000000 2.7000000000 # hc -9 0.0650000000 4.0700000000 # na -10 0.0130000000 1.0980000000 # hn -11 0.0130000000 1.0980000000 # ho +1 c2-hc +2 c3m-c2 +3 c2-oc +4 c3m-o3e +5 c3m-c3m +6 c3m-hc +7 cp-cp +8 cp-oc +9 cp-hc +10 cp-c +11 c-c3 +12 c3-hc +13 c2-na +14 na-hn +15 c2-c2 +16 c2-c3 +17 c3-oc +18 oc-ho +19 c3m-oc -Bond Coeffs # class2 +Angle Type Labels -1 1.1010 345.0000 -691.8900 844.6000 # c2-hc -2 1.5300 299.6700 -501.7700 679.8100 # c2-c3m -3 1.4200 400.3954 -835.1951 1313.0142 # c2-oc -4 1.4200 400.3954 -835.1951 1313.0142 # c3m-o3e -5 1.5300 299.6700 -501.7700 679.8100 # c3m-c3m -6 1.1010 345.0000 -691.8900 844.6000 # c3m-hc -7 1.4170 470.8361 -627.6179 1327.6345 # cp-cp -8 1.3768 428.8798 -738.2351 1114.9655 # cp-oc -9 1.0982 372.8251 -803.4526 894.3173 # cp-hc -10 1.5010 321.9021 -521.8208 572.1628 # cp-c -11 1.5300 299.6700 -501.7700 679.8100 # c-c3 -12 1.1010 345.0000 -691.8900 844.6000 # c3-hc -13 1.4570 365.8052 -699.6368 998.4842 # c2-na -14 1.0060 466.7400 -1073.6018 1251.1056 # na-hn -15 1.5300 299.6700 -501.7700 679.8100 # c2-c2 -16 1.5300 299.6700 -501.7700 679.8100 # c2-c3 -17 1.4200 400.3954 -835.1951 1313.0142 # c3-oc -18 0.9650 532.5062 -1282.9050 2004.7658 # oc-ho -19 1.4200 400.3954 -835.1951 1313.0142 # c3m-oc +1 c3m-c2-hc +2 hc-c2-hc +3 oc-c2-hc +4 c3m-c2-oc +5 c2-c3m-o3e +6 c2-c3m-c3m +7 c2-c3m-hc +8 c3m-c3m-o3e +9 o3e-c3m-hc +10 c3m-c3m-hc +11 hc-c3m-hc +12 c3m-o3e-c3m +13 cp-cp-cp +14 cp-cp-oc +15 cp-cp-hc +16 cp-cp-c +17 cp-c-c3 +18 cp-c-cp +19 c3-c-c3 +20 c-c3-hc +21 hc-c3-hc +22 c2-oc-cp +23 c2-na-c2 +24 c2-na-hn +25 c2-c2-na +26 hc-c2-na +27 c2-c2-hc +28 hn-na-hn +29 c3m-c3m-c2 +30 c3-c2-hc +31 c3-c2-na +32 c2-c3-c2 +33 c2-c3-hc +34 c2-c3-oc +35 oc-c3-hc +36 c3-c2-oc +37 c3-oc-ho +38 hc-c3m-o3e +39 hc-c3m-c3m +40 oc-c2-c3m +41 hc-c2-c3m +42 c3m-c2-na +43 c2-c3m-c2 +44 c2-c3m-oc +45 oc-c3m-hc +46 c3m-oc-ho +47 na-c2-c3 +48 hc-c2-c3 +49 oc-c2-c3 +50 ho-oc-c3 -Angle Coeffs # class2 +Dihedral Type Labels -1 110.7700 41.4530 -10.6040 5.1290 # c3m-c2-hc -2 107.6600 39.6410 -12.9210 -2.4318 # hc-c2-hc -3 108.7280 58.5446 -10.8088 -12.4006 # oc-c2-hc -4 111.2700 54.5381 -8.3642 -13.0838 # c3m-c2-oc -5 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-o3e -6 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c3m -7 110.7700 41.4530 -10.6040 5.1290 # c2-c3m-hc -8 111.2700 54.5381 -8.3642 -13.0838 # c3m-c3m-o3e -9 108.7280 58.5446 -10.8088 -12.4006 # o3e-c3m-hc -10 110.7700 41.4530 -10.6040 5.1290 # c3m-c3m-hc -11 107.6600 39.6410 -12.9210 -2.4318 # hc-c3m-hc -12 104.5000 35.7454 -10.0067 -6.2729 # c3m-o3e-c3m -13 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp -14 123.4200 73.6781 -21.6787 0.0000 # cp-cp-oc -15 117.9400 35.1558 -12.4682 0.0000 # cp-cp-hc -16 120.0500 44.7148 -22.7352 0.0000 # cp-cp-c -17 108.4000 43.9594 -8.3924 -9.3379 # cp-c-c3 -18 111.0000 44.3234 -9.4454 0.0000 # cp-c-cp -19 112.6700 39.5160 -7.4430 -9.5583 # c3-c-c3 -20 110.7700 41.4530 -10.6040 5.1290 # c-c3-hc -21 107.6600 39.6410 -12.9210 -2.4318 # hc-c3-hc -22 102.9695 38.9739 -6.2595 -8.1710 # c2-oc-cp -23 112.4436 47.2337 -10.6612 -10.2062 # c2-na-c2 -24 110.9538 50.8652 -4.4522 -10.0298 # c2-na-hn -25 111.9100 60.7147 -13.3366 -13.0785 # c2-c2-na -26 110.6204 51.3137 -6.7198 -2.6003 # hc-c2-na -27 110.7700 41.4530 -10.6040 5.1290 # c2-c2-hc -28 107.0671 45.2520 -7.5558 -9.5120 # hn-na-hn -29 112.6700 39.5160 -7.4430 -9.5583 # c3m-c3m-c2 -30 110.7700 41.4530 -10.6040 5.1290 # c3-c2-hc -31 111.9100 60.7147 -13.3366 -13.0785 # c3-c2-na -32 112.6700 39.5160 -7.4430 -9.5583 # c2-c3-c2 -33 110.7700 41.4530 -10.6040 5.1290 # c2-c3-hc -34 111.2700 54.5381 -8.3642 -13.0838 # c2-c3-oc -35 108.7280 58.5446 -10.8088 -12.4006 # oc-c3-hc -36 111.2700 54.5381 -8.3642 -13.0838 # c3-c2-oc -37 105.8000 52.7061 -12.1090 -9.8681 # c3-oc-ho -38 108.7280 58.5446 -10.8088 -12.4006 # hc-c3m-o3e -39 110.7700 41.4530 -10.6040 5.1290 # hc-c3m-c3m -40 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3m -41 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3m -42 111.9100 60.7147 -13.3366 -13.0785 # c3m-c2-na -43 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c2 -44 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-oc -45 108.7280 58.5446 -10.8088 -12.4006 # oc-c3m-hc -46 105.8000 52.7061 -12.1090 -9.8681 # c3m-oc-ho -47 111.9100 60.7147 -13.3366 -13.0785 # na-c2-c3 -48 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3 -49 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3 -50 105.8000 52.7061 -12.1090 -9.8681 # ho-oc-c3 +1 hc-c2-c3m-o3e +2 hc-c2-c3m-c3m +3 hc-c2-c3m-hc +4 oc-c2-c3m-o3e +5 oc-c2-c3m-c3m +6 oc-c2-c3m-hc +7 hc-c2-oc-cp +8 c3m-c2-oc-cp +9 c2-c3m-o3e-c3m +10 hc-c3m-o3e-c3m +11 c2-c3m-c3m-o3e +12 c2-c3m-c3m-hc +13 o3e-c3m-c3m-hc +14 hc-c3m-c3m-hc +15 cp-cp-cp-cp +16 cp-cp-cp-hc +17 cp-cp-cp-oc +18 oc-cp-cp-hc +19 cp-cp-oc-c2 +20 hc-cp-cp-hc +21 cp-cp-cp-c +22 c-cp-cp-hc +23 cp-cp-c-c3 +24 cp-cp-c-cp +25 cp-c-c3-hc +26 c3-c-c3-hc +27 c2-c2-na-c2 +28 hc-c2-na-c2 +29 c2-c2-na-hn +30 hc-c2-na-hn +31 na-c2-c2-na +32 hc-c2-c2-na +33 hc-c2-c2-hc +34 c3m-c3m-c2-oc +35 c3m-c3m-c2-hc +36 o3e-c3m-c2-oc +37 o3e-c3m-c2-hc +38 hc-c3m-c2-oc +39 hc-c3m-c2-hc +40 hc-c2-c3-c2 +41 hc-c2-c3-hc +42 hc-c2-c3-oc +43 na-c2-c3-c2 +44 na-c2-c3-hc +45 na-c2-c3-oc +46 c3-c2-na-c2 +47 c3-c2-na-hn +48 oc-c2-c3-c2 +49 oc-c2-c3-hc +50 oc-c2-c3-oc +51 c3-c2-oc-cp +52 c2-c3-oc-ho +53 hc-c3-oc-ho +54 hc-c3m-c3m-o3e +55 hc-c2-c3m-c2 +56 hc-c2-c3m-oc +57 na-c2-c3m-c2 +58 na-c2-c3m-hc +59 na-c2-c3m-oc +60 c3m-c2-na-c2 +61 oc-c2-c3m-c2 +62 oc-c2-c3m-oc +63 c2-c3m-oc-ho +64 hc-c3m-oc-ho +65 ho-oc-c3-c2 +66 ho-oc-c3-hc -Dihedral Coeffs # class2 +Improper Type Labels -1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-o3e -2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c3m -3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3m-hc -4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-o3e -5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c3m -6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3m-hc -7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000# hc-c2-oc-cp -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3m-c2-oc-cp -9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000# c2-c3m-o3e-c3m -10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000# hc-c3m-o3e-c3m -11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c2-c3m-c3m-o3e -12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c2-c3m-c3m-hc -13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c3m-hc -14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c3m-hc -15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp -16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# cp-cp-cp-hc -17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000# cp-cp-cp-oc -18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000# oc-cp-cp-hc -19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000# cp-cp-oc-c2 -20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# hc-cp-cp-hc -21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000# cp-cp-cp-c -22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000# c-cp-cp-hc -23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-c3 -24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-cp -25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# cp-c-c3-hc -26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3-c-c3-hc -27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c2-c2-na-c2 -28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000# hc-c2-na-c2 -29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c2-c2-na-hn -30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000# hc-c2-na-hn -31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000# na-c2-c2-na -32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# hc-c2-c2-na -33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c2-hc -34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c3m-c3m-c2-oc -35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3m-c3m-c2-hc -36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# o3e-c3m-c2-oc -37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c2-hc -38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c2-oc -39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c2-hc -40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3-c2 -41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3-hc -42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3-oc -43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3-c2 -44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3-hc -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3-oc -46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3-c2-na-c2 -47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c3-c2-na-hn -48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3-c2 -49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3-hc -50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3-oc -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3-c2-oc-cp -52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3-oc-ho -53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3-oc-ho -54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c3m-o3e -55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c2 -56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-oc -57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3m-c2 -58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3m-hc -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3m-oc -60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3m-c2-na-c2 -61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c2 -62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-oc -63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3m-oc-ho -64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3m-oc-ho -65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# ho-oc-c3-c2 -66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# ho-oc-c3-hc +1 cp-cp-cp-oc +2 cp-cp-cp-hc +3 cp-cp-cp-c +4 c2-na-c2-hn +5 c2-na-hn-hn +6 zero6 +7 zero7 +8 zero8 +9 zero9 +10 zero10 +11 zero11 +12 zero12 +13 zero13 +14 zero14 +15 zero15 +16 zero16 +17 zero17 +18 zero18 +19 zero19 +20 zero20 +21 zero21 +22 c2-na-c2-c2 -Improper Coeffs # class2 +Masses -1 13.0421 0.0000 # cp-cp-cp-oc -2 4.8912 0.0000 # cp-cp-cp-hc -3 7.8153 0.0000 # cp-cp-cp-c -4 0.0000 0.0000 # c2-na-c2-hn -5 0.0000 0.0000 # c2-na-hn-hn -6 0.0000 0.0000 -7 0.0000 0.0000 -8 0.0000 0.0000 -9 0.0000 0.0000 -10 0.0000 0.0000 -11 0.0000 0.0000 -12 0.0000 0.0000 -13 0.0000 0.0000 -14 0.0000 0.0000 -15 0.0000 0.0000 -16 0.0000 0.0000 -17 0.0000 0.0000 -18 0.0000 0.0000 -19 0.0000 0.0000 -20 0.0000 0.0000 -21 0.0000 0.0000 -22 0.0000 0.0000 # c2-na-c2-c2 +1 12.011150 +2 12.011150 +3 15.999400 +4 12.011150 +5 12.011150 +6 12.011150 +7 15.999400 +8 1.007970 +9 14.006700 +10 1.007970 +11 1.007970 -BondBond Coeffs +Pair Coeffs # lj/class2/coul/long -1 3.3872 1.5300 1.1010 -2 5.3316 1.1010 1.1010 -3 23.1979 1.4200 1.1010 -4 11.4318 1.5300 1.4200 -5 11.4318 1.5300 1.4200 -6 0.0000 1.5300 1.5300 -7 3.3872 1.5300 1.1010 -8 11.4318 1.5300 1.4200 -9 23.1979 1.4200 1.1010 -10 3.3872 1.5300 1.1010 -11 5.3316 1.1010 1.1010 -12 -7.1131 1.4200 1.4200 -13 68.2856 1.4170 1.4170 -14 48.4754 1.4170 1.3768 -15 1.0795 1.4170 1.0982 -16 12.0676 1.4170 1.5010 -17 0.0000 1.5010 1.5300 -18 0.0000 1.5010 1.5010 -19 0.0000 1.5300 1.5300 -20 3.3872 1.5300 1.1010 -21 5.3316 1.1010 1.1010 -22 0.0000 1.4200 1.3768 -23 -2.1113 1.4570 1.4570 -24 -6.4168 1.4570 1.0060 -25 4.6217 1.5300 1.4570 -26 12.4260 1.1010 1.4570 -27 3.3872 1.5300 1.1010 -28 -1.8749 1.0060 1.0060 -29 0.0000 1.5300 1.5300 -30 3.3872 1.5300 1.1010 -31 4.6217 1.5300 1.4570 -32 0.0000 1.5300 1.5300 -33 3.3872 1.5300 1.1010 -34 11.4318 1.5300 1.4200 -35 23.1979 1.4200 1.1010 -36 11.4318 1.5300 1.4200 -37 -9.6879 1.4200 0.9650 -38 23.1979 1.1010 1.4200 -39 3.3872 1.1010 1.5300 -40 11.4318 1.4200 1.5300 -41 3.3872 1.1010 1.5300 -42 4.6217 1.5300 1.4570 -43 0.0000 1.5300 1.5300 -44 11.4318 1.5300 1.4200 -45 23.1979 1.4200 1.1010 -46 -9.6879 1.4200 0.9650 -47 4.6217 1.4570 1.5300 -48 3.3872 1.1010 1.5300 -49 11.4318 1.4200 1.5300 -50 -9.6879 0.9650 1.4200 +1 0.0540000000 4.0100000000 +2 0.0540000000 4.0100000000 +3 0.2400000000 3.5350000000 +4 0.0640000000 4.0100000000 +5 0.0540000000 4.0100000000 +6 0.0540000000 4.0100000000 +7 0.2400000000 3.5350000000 +8 0.0200000000 2.7000000000 +9 0.0650000000 4.0700000000 +10 0.0130000000 1.0980000000 +11 0.0130000000 1.0980000000 -BondAngle Coeffs +Bond Coeffs # class2 -1 20.7540 11.4210 1.5300 1.1010 -2 18.1030 18.1030 1.1010 1.1010 -3 55.3270 4.6189 1.4200 1.1010 -4 2.6868 20.4033 1.5300 1.4200 -5 2.6868 20.4033 1.5300 1.4200 -6 8.0160 8.0160 1.5300 1.5300 -7 20.7540 11.4210 1.5300 1.1010 -8 2.6868 20.4033 1.5300 1.4200 -9 55.3270 4.6189 1.4200 1.1010 -10 20.7540 11.4210 1.5300 1.1010 -11 18.1030 18.1030 1.1010 1.1010 -12 -2.8112 -2.8112 1.4200 1.4200 -13 28.8708 28.8708 1.4170 1.4170 -14 58.4790 107.6806 1.4170 1.3768 -15 20.0033 24.2183 1.4170 1.0982 -16 31.0771 47.0579 1.4170 1.5010 -17 0.0000 0.0000 1.5010 1.5300 -18 0.0000 0.0000 1.5010 1.5010 -19 8.0160 8.0160 1.5300 1.5300 -20 20.7540 11.4210 1.5300 1.1010 -21 18.1030 18.1030 1.1010 1.1010 -22 0.0000 0.0000 1.4200 1.3768 -23 -7.2229 -7.2229 1.4570 1.4570 -24 31.8096 20.5799 1.4570 1.0060 -25 6.0876 16.5702 1.5300 1.4570 -26 13.4582 42.4332 1.1010 1.4570 -27 20.7540 11.4210 1.5300 1.1010 -28 28.0322 28.0322 1.0060 1.0060 -29 8.0160 8.0160 1.5300 1.5300 -30 20.7540 11.4210 1.5300 1.1010 -31 6.0876 16.5702 1.5300 1.4570 -32 8.0160 8.0160 1.5300 1.5300 -33 20.7540 11.4210 1.5300 1.1010 -34 2.6868 20.4033 1.5300 1.4200 -35 55.3270 4.6189 1.4200 1.1010 -36 2.6868 20.4033 1.5300 1.4200 -37 28.5800 18.9277 1.4200 0.9650 -38 4.6189 55.3270 1.1010 1.4200 -39 11.4210 20.7540 1.1010 1.5300 -40 20.4033 2.6868 1.4200 1.5300 -41 11.4210 20.7540 1.1010 1.5300 -42 6.0876 16.5702 1.5300 1.4570 -43 8.0160 8.0160 1.5300 1.5300 -44 2.6868 20.4033 1.5300 1.4200 -45 55.3270 4.6189 1.4200 1.1010 -46 28.5800 18.9277 1.4200 0.9650 -47 16.5702 6.0876 1.4570 1.5300 -48 11.4210 20.7540 1.1010 1.5300 -49 20.4033 2.6868 1.4200 1.5300 -50 18.9277 28.5800 0.9650 1.4200 +1 1.1010 345.0000 -691.8900 844.6000 +2 1.5300 299.6700 -501.7700 679.8100 +3 1.4200 400.3954 -835.1951 1313.0142 +4 1.4200 400.3954 -835.1951 1313.0142 +5 1.5300 299.6700 -501.7700 679.8100 +6 1.1010 345.0000 -691.8900 844.6000 +7 1.4170 470.8361 -627.6179 1327.6345 +8 1.3768 428.8798 -738.2351 1114.9655 +9 1.0982 372.8251 -803.4526 894.3173 +10 1.5010 321.9021 -521.8208 572.1628 +11 1.5300 299.6700 -501.7700 679.8100 +12 1.1010 345.0000 -691.8900 844.6000 +13 1.4570 365.8052 -699.6368 998.4842 +14 1.0060 466.7400 -1073.6018 1251.1056 +15 1.5300 299.6700 -501.7700 679.8100 +16 1.5300 299.6700 -501.7700 679.8100 +17 1.4200 400.3954 -835.1951 1313.0142 +18 0.9650 532.5062 -1282.9050 2004.7658 +19 1.4200 400.3954 -835.1951 1313.0142 -AngleAngle Coeffs +Angle Coeffs # class2 -1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 -2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 -3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 -4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 -5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 -6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 -10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 -12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 -16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 -17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 -19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 -20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 -21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 +1 110.7700 41.4530 -10.6040 5.1290 +2 107.6600 39.6410 -12.9210 -2.4318 +3 108.7280 58.5446 -10.8088 -12.4006 +4 111.2700 54.5381 -8.3642 -13.0838 +5 111.2700 54.5381 -8.3642 -13.0838 +6 112.6700 39.5160 -7.4430 -9.5583 +7 110.7700 41.4530 -10.6040 5.1290 +8 111.2700 54.5381 -8.3642 -13.0838 +9 108.7280 58.5446 -10.8088 -12.4006 +10 110.7700 41.4530 -10.6040 5.1290 +11 107.6600 39.6410 -12.9210 -2.4318 +12 104.5000 35.7454 -10.0067 -6.2729 +13 118.9000 61.0226 -34.9931 0.0000 +14 123.4200 73.6781 -21.6787 0.0000 +15 117.9400 35.1558 -12.4682 0.0000 +16 120.0500 44.7148 -22.7352 0.0000 +17 108.4000 43.9594 -8.3924 -9.3379 +18 111.0000 44.3234 -9.4454 0.0000 +19 112.6700 39.5160 -7.4430 -9.5583 +20 110.7700 41.4530 -10.6040 5.1290 +21 107.6600 39.6410 -12.9210 -2.4318 +22 102.9695 38.9739 -6.2595 -8.1710 +23 112.4436 47.2337 -10.6612 -10.2062 +24 110.9538 50.8652 -4.4522 -10.0298 +25 111.9100 60.7147 -13.3366 -13.0785 +26 110.6204 51.3137 -6.7198 -2.6003 +27 110.7700 41.4530 -10.6040 5.1290 +28 107.0671 45.2520 -7.5558 -9.5120 +29 112.6700 39.5160 -7.4430 -9.5583 +30 110.7700 41.4530 -10.6040 5.1290 +31 111.9100 60.7147 -13.3366 -13.0785 +32 112.6700 39.5160 -7.4430 -9.5583 +33 110.7700 41.4530 -10.6040 5.1290 +34 111.2700 54.5381 -8.3642 -13.0838 +35 108.7280 58.5446 -10.8088 -12.4006 +36 111.2700 54.5381 -8.3642 -13.0838 +37 105.8000 52.7061 -12.1090 -9.8681 +38 108.7280 58.5446 -10.8088 -12.4006 +39 110.7700 41.4530 -10.6040 5.1290 +40 111.2700 54.5381 -8.3642 -13.0838 +41 110.7700 41.4530 -10.6040 5.1290 +42 111.9100 60.7147 -13.3366 -13.0785 +43 112.6700 39.5160 -7.4430 -9.5583 +44 111.2700 54.5381 -8.3642 -13.0838 +45 108.7280 58.5446 -10.8088 -12.4006 +46 105.8000 52.7061 -12.1090 -9.8681 +47 111.9100 60.7147 -13.3366 -13.0785 +48 110.7700 41.4530 -10.6040 5.1290 +49 111.2700 54.5381 -8.3642 -13.0838 +50 105.8000 52.7061 -12.1090 -9.8681 -AngleAngleTorsion Coeffs +Dihedral Coeffs # class2 -1 -20.2006 110.7700 111.2700 -2 -16.1640 110.7700 112.6700 -3 -12.5640 110.7700 110.7700 -4 -14.0484 111.2700 111.2700 -5 -29.0420 111.2700 112.6700 -6 -20.2006 111.2700 110.7700 -7 0.0000 108.7280 102.9695 -8 0.0000 111.2700 102.9695 -9 -19.0059 111.2700 104.5000 -10 -16.4438 108.7280 104.5000 -11 -29.0420 112.6700 111.2700 -12 -16.1640 112.6700 110.7700 -13 -20.2006 111.2700 110.7700 -14 -12.5640 110.7700 110.7700 -15 0.0000 118.9000 118.9000 -16 -4.8141 118.9000 117.9400 -17 -21.0247 118.9000 123.4200 -18 4.2296 123.4200 117.9400 -19 0.0000 123.4200 102.9695 -20 0.3598 117.9400 117.9400 -21 -14.4097 118.9000 120.0500 -22 4.4444 120.0500 117.9400 -23 0.0000 120.0500 108.4000 -24 0.0000 120.0500 111.0000 -25 0.0000 108.4000 110.7700 -26 -16.1640 112.6700 110.7700 -27 -24.3818 111.9100 112.4436 -28 -12.5567 110.6204 112.4436 -29 -7.5499 111.9100 110.9538 -30 -10.4258 110.6204 110.9538 -31 -11.2307 111.9100 111.9100 -32 -15.7572 110.7700 111.9100 -33 -12.5640 110.7700 110.7700 -34 -29.0420 112.6700 111.2700 -35 -16.1640 112.6700 110.7700 -36 -14.0484 111.2700 111.2700 -37 -20.2006 111.2700 110.7700 -38 -20.2006 110.7700 111.2700 -39 -12.5640 110.7700 110.7700 -40 -16.1640 110.7700 112.6700 -41 -12.5640 110.7700 110.7700 -42 -20.2006 110.7700 111.2700 -43 -27.3953 111.9100 112.6700 -44 -15.7572 111.9100 110.7700 -45 0.0000 111.9100 111.2700 -46 -24.3818 111.9100 112.4436 -47 -7.5499 111.9100 110.9538 -48 -29.0420 111.2700 112.6700 -49 -20.2006 111.2700 110.7700 -50 -14.0484 111.2700 111.2700 -51 0.0000 111.2700 102.9695 -52 -12.1038 111.2700 105.8000 -53 -10.5093 108.7280 105.8000 -54 -20.2006 110.7700 111.2700 -55 -16.1640 110.7700 112.6700 -56 -20.2006 110.7700 111.2700 -57 -27.3953 111.9100 112.6700 -58 -15.7572 111.9100 110.7700 -59 0.0000 111.9100 111.2700 -60 -24.3818 111.9100 112.4436 -61 -29.0420 111.2700 112.6700 -62 -14.0484 111.2700 111.2700 -63 -12.1038 111.2700 105.8000 -64 -10.5093 108.7280 105.8000 -65 -12.1038 105.8000 111.2700 -66 -10.5093 105.8000 108.7280 +1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000 +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 +10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 +11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 +16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 +17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000 +18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000 +19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000 +20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 +21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000 +22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000 +23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000 +26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000 +29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 +30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000 +31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000 +32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 +44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 +48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 +58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 -EndBondTorsion Coeffs +Improper Coeffs # class2 -1 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -2 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -4 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -5 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -6 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3768 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -9 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 -10 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.1010 1.4200 -11 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -13 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -14 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -15 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 -16 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 -17 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 -18 0.0000 4.2641 0.0000 0.0000 -1.5867 0.0000 1.3768 1.0982 -19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.4200 -20 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 -21 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 -22 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 -23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 -24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5010 -25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 -26 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -27 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -28 -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 1.1010 1.4570 -29 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -30 -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 1.1010 1.0060 -31 0.0286 0.0566 -0.0493 0.0286 0.0566 -0.0493 1.4570 1.4570 -32 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 1.1010 1.4570 -33 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -34 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -36 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -37 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -38 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -39 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -40 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -41 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -42 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -43 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -44 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -46 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -47 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -48 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -49 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -50 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -52 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650 -53 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650 -54 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -55 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -56 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -57 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -58 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -60 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -61 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -62 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -63 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650 -64 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650 -65 0.0000 0.5343 0.9025 -0.5800 0.9004 0.0000 0.9650 1.5300 -66 0.2493 0.6803 0.0000 -1.7554 1.3145 0.2263 0.9650 1.1010 +1 13.0421 0.0000 # cp-cp-cp-oc +2 4.8912 0.0000 # cp-cp-cp-hc +3 7.8153 0.0000 # cp-cp-cp-c +4 0.0000 0.0000 # c2-na-c2-hn +5 0.0000 0.0000 # c2-na-hn-hn +6 0.0000 0.0000 +7 0.0000 0.0000 +8 0.0000 0.0000 +9 0.0000 0.0000 +10 0.0000 0.0000 +11 0.0000 0.0000 +12 0.0000 0.0000 +13 0.0000 0.0000 +14 0.0000 0.0000 +15 0.0000 0.0000 +16 0.0000 0.0000 +17 0.0000 0.0000 +18 0.0000 0.0000 +19 0.0000 0.0000 +20 0.0000 0.0000 +21 0.0000 0.0000 +22 0.0000 0.0000 # c2-na-c2-c2 -MiddleBondTorsion Coeffs +BondBond Coeffs -1 -16.7975 -1.2296 -0.2750 1.5300 -2 -14.8790 -3.6581 -0.3138 1.5300 -3 -14.2610 -0.5322 -0.4864 1.5300 -4 -17.2585 -3.6157 -0.8364 1.5300 -5 -21.8842 -7.6764 -0.6868 1.5300 -6 -16.7975 -1.2296 -0.2750 1.5300 -7 0.0000 0.0000 0.0000 1.4200 -8 0.0000 0.0000 0.0000 1.4200 -9 -5.9288 -2.7007 -0.3175 1.4200 -10 -6.8007 -4.6546 -1.4101 1.4200 -11 -21.8842 -7.6764 -0.6868 1.5300 -12 -14.8790 -3.6581 -0.3138 1.5300 -13 -16.7975 -1.2296 -0.2750 1.5300 -14 -14.2610 -0.5322 -0.4864 1.5300 -15 27.5989 -2.3120 0.0000 1.4170 -16 0.0000 -1.1521 0.0000 1.4170 -17 0.0000 4.8255 0.0000 1.4170 -18 0.0000 5.5432 0.0000 1.4170 -19 0.0000 0.0000 0.0000 1.3768 -20 0.0000 4.8228 0.0000 1.4170 -21 0.0000 9.1792 0.0000 1.4170 -22 0.0000 3.9421 0.0000 1.4170 -23 0.0000 0.0000 0.0000 1.5010 -24 0.0000 0.0000 0.0000 1.5010 -25 0.0000 0.0000 0.0000 1.5300 -26 -14.8790 -3.6581 -0.3138 1.5300 -27 -8.0036 -7.7321 -3.0640 1.4570 -28 -6.4529 -6.8122 -1.1632 1.4570 -29 -2.2208 0.5479 -0.3527 1.4570 -30 -3.4611 1.6996 -0.6007 1.4570 -31 -3.3497 1.0143 -3.0062 1.5300 -32 -10.4959 -0.7647 -0.0545 1.5300 -33 -14.2610 -0.5322 -0.4864 1.5300 -34 -21.8842 -7.6764 -0.6868 1.5300 -35 -14.8790 -3.6581 -0.3138 1.5300 -36 -17.2585 -3.6157 -0.8364 1.5300 -37 -16.7975 -1.2296 -0.2750 1.5300 -38 -16.7975 -1.2296 -0.2750 1.5300 -39 -14.2610 -0.5322 -0.4864 1.5300 -40 -14.8790 -3.6581 -0.3138 1.5300 -41 -14.2610 -0.5322 -0.4864 1.5300 -42 -16.7975 -1.2296 -0.2750 1.5300 -43 -15.4174 -7.3055 -1.0749 1.5300 -44 -10.4959 -0.7647 -0.0545 1.5300 -45 0.0000 0.0000 0.0000 1.5300 -46 -8.0036 -7.7321 -3.0640 1.4570 -47 -2.2208 0.5479 -0.3527 1.4570 -48 -21.8842 -7.6764 -0.6868 1.5300 -49 -16.7975 -1.2296 -0.2750 1.5300 -50 -17.2585 -3.6157 -0.8364 1.5300 -51 0.0000 0.0000 0.0000 1.4200 -52 1.2472 0.0000 0.7485 1.4200 -53 0.0000 0.9241 -0.5889 1.4200 -54 -16.7975 -1.2296 -0.2750 1.5300 -55 -14.8790 -3.6581 -0.3138 1.5300 -56 -16.7975 -1.2296 -0.2750 1.5300 -57 -15.4174 -7.3055 -1.0749 1.5300 -58 -10.4959 -0.7647 -0.0545 1.5300 -59 0.0000 0.0000 0.0000 1.5300 -60 -8.0036 -7.7321 -3.0640 1.4570 -61 -21.8842 -7.6764 -0.6868 1.5300 -62 -17.2585 -3.6157 -0.8364 1.5300 -63 1.2472 0.0000 0.7485 1.4200 -64 0.0000 0.9241 -0.5889 1.4200 -65 1.2472 0.0000 0.7485 1.4200 -66 0.0000 0.9241 -0.5889 1.4200 +1 3.3872 1.5300 1.1010 +2 5.3316 1.1010 1.1010 +3 23.1979 1.4200 1.1010 +4 11.4318 1.5300 1.4200 +5 11.4318 1.5300 1.4200 +6 0.0000 1.5300 1.5300 +7 3.3872 1.5300 1.1010 +8 11.4318 1.5300 1.4200 +9 23.1979 1.4200 1.1010 +10 3.3872 1.5300 1.1010 +11 5.3316 1.1010 1.1010 +12 -7.1131 1.4200 1.4200 +13 68.2856 1.4170 1.4170 +14 48.4754 1.4170 1.3768 +15 1.0795 1.4170 1.0982 +16 12.0676 1.4170 1.5010 +17 0.0000 1.5010 1.5300 +18 0.0000 1.5010 1.5010 +19 0.0000 1.5300 1.5300 +20 3.3872 1.5300 1.1010 +21 5.3316 1.1010 1.1010 +22 0.0000 1.4200 1.3768 +23 -2.1113 1.4570 1.4570 +24 -6.4168 1.4570 1.0060 +25 4.6217 1.5300 1.4570 +26 12.4260 1.1010 1.4570 +27 3.3872 1.5300 1.1010 +28 -1.8749 1.0060 1.0060 +29 0.0000 1.5300 1.5300 +30 3.3872 1.5300 1.1010 +31 4.6217 1.5300 1.4570 +32 0.0000 1.5300 1.5300 +33 3.3872 1.5300 1.1010 +34 11.4318 1.5300 1.4200 +35 23.1979 1.4200 1.1010 +36 11.4318 1.5300 1.4200 +37 -9.6879 1.4200 0.9650 +38 23.1979 1.1010 1.4200 +39 3.3872 1.1010 1.5300 +40 11.4318 1.4200 1.5300 +41 3.3872 1.1010 1.5300 +42 4.6217 1.5300 1.4570 +43 0.0000 1.5300 1.5300 +44 11.4318 1.5300 1.4200 +45 23.1979 1.4200 1.1010 +46 -9.6879 1.4200 0.9650 +47 4.6217 1.4570 1.5300 +48 3.3872 1.1010 1.5300 +49 11.4318 1.4200 1.5300 +50 -9.6879 0.9650 1.4200 -BondBond13 Coeffs +BondAngle Coeffs -1 0.0000 1.1010 1.4200 -2 0.0000 1.1010 1.5300 -3 0.0000 1.1010 1.1010 -4 0.0000 1.4200 1.4200 -5 0.0000 1.4200 1.5300 -6 0.0000 1.4200 1.1010 -7 0.0000 1.1010 1.3768 -8 0.0000 1.5300 1.3768 -9 0.0000 1.5300 1.4200 -10 0.0000 1.1010 1.4200 -11 0.0000 1.5300 1.4200 -12 0.0000 1.5300 1.1010 -13 0.0000 1.4200 1.1010 -14 0.0000 1.1010 1.1010 -15 53.0000 1.4170 1.4170 -16 -6.2741 1.4170 1.0982 -17 -2.2436 1.4170 1.3768 -18 2.0517 1.3768 1.0982 -19 0.0000 1.4170 1.4200 -20 -1.7077 1.0982 1.0982 -21 2.5085 1.4170 1.5010 -22 0.8743 1.5010 1.0982 -23 0.0000 1.4170 1.5300 -24 0.0000 1.4170 1.5010 -25 0.0000 1.5010 1.1010 -26 0.0000 1.5300 1.1010 -27 0.0000 1.5300 1.4570 -28 0.0000 1.1010 1.4570 -29 0.0000 1.5300 1.0060 -30 0.0000 1.1010 1.0060 -31 0.0000 1.4570 1.4570 -32 0.0000 1.1010 1.4570 -33 0.0000 1.1010 1.1010 -34 0.0000 1.5300 1.4200 -35 0.0000 1.5300 1.1010 -36 0.0000 1.4200 1.4200 -37 0.0000 1.4200 1.1010 -38 0.0000 1.1010 1.4200 -39 0.0000 1.1010 1.1010 -40 0.0000 1.1010 1.5300 -41 0.0000 1.1010 1.1010 -42 0.0000 1.1010 1.4200 -43 0.0000 1.4570 1.5300 -44 0.0000 1.4570 1.1010 -45 0.0000 1.4570 1.4200 -46 0.0000 1.5300 1.4570 -47 0.0000 1.5300 1.0060 -48 0.0000 1.4200 1.5300 -49 0.0000 1.4200 1.1010 -50 0.0000 1.4200 1.4200 -51 0.0000 1.5300 1.3768 -52 0.0000 1.5300 0.9650 -53 0.0000 1.1010 0.9650 -54 0.0000 1.1010 1.4200 -55 0.0000 1.1010 1.5300 -56 0.0000 1.1010 1.4200 -57 0.0000 1.4570 1.5300 -58 0.0000 1.4570 1.1010 -59 0.0000 1.4570 1.4200 -60 0.0000 1.5300 1.4570 -61 0.0000 1.4200 1.5300 -62 0.0000 1.4200 1.4200 -63 0.0000 1.5300 0.9650 -64 0.0000 1.1010 0.9650 -65 0.0000 0.9650 1.5300 -66 0.0000 0.9650 1.1010 +1 20.7540 11.4210 1.5300 1.1010 +2 18.1030 18.1030 1.1010 1.1010 +3 55.3270 4.6189 1.4200 1.1010 +4 2.6868 20.4033 1.5300 1.4200 +5 2.6868 20.4033 1.5300 1.4200 +6 8.0160 8.0160 1.5300 1.5300 +7 20.7540 11.4210 1.5300 1.1010 +8 2.6868 20.4033 1.5300 1.4200 +9 55.3270 4.6189 1.4200 1.1010 +10 20.7540 11.4210 1.5300 1.1010 +11 18.1030 18.1030 1.1010 1.1010 +12 -2.8112 -2.8112 1.4200 1.4200 +13 28.8708 28.8708 1.4170 1.4170 +14 58.4790 107.6806 1.4170 1.3768 +15 20.0033 24.2183 1.4170 1.0982 +16 31.0771 47.0579 1.4170 1.5010 +17 0.0000 0.0000 1.5010 1.5300 +18 0.0000 0.0000 1.5010 1.5010 +19 8.0160 8.0160 1.5300 1.5300 +20 20.7540 11.4210 1.5300 1.1010 +21 18.1030 18.1030 1.1010 1.1010 +22 0.0000 0.0000 1.4200 1.3768 +23 -7.2229 -7.2229 1.4570 1.4570 +24 31.8096 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+115 21 104 105 117 118 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index b152dec00a..81a12b4ccb 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -19,14 +19,19 @@ dihedral_style class2 improper_style class2 -read_data tiny_nylon.data +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index e81fedc34a..515d4cb2f8 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -19,7 +19,12 @@ dihedral_style class2 improper_style class2 -read_data tiny_nylon.data +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 variable runsteps equal 1000 variable prob1 equal step/v_runsteps*2+0.1 @@ -27,10 +32,10 @@ variable prob2 equal (step/v_runsteps)>0.5 velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index 1e5a493821..4891e9ebff 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -19,14 +19,20 @@ dihedral_style class2 improper_style class2 -read_data tiny_nylon.data +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_unreacted.data_template -molecule mol2 rxn1_stp1_reacted.data_template -molecule mol3 rxn1_stp2_unreacted.data_template -molecule mol4 rxn1_stp2_reacted.data_template +molecule mol1 rxn1_stp1_unreacted.molecule_template +molecule mol2 rxn1_stp1_reacted.molecule_template +molecule mol3 rxn1_stp2_unreacted.molecule_template +molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 deleted file mode 100644 index 57455b04f4..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 +++ /dev/null @@ -1,201 +0,0 @@ -LAMMPS (15 Apr 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000385045 secs - read_data CPU = 0.013443 secs - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule template mol1: - 1 molecules - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule template mol2: - 1 molecules - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule template mol3: - 1 molecules - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule template mol4: - 1 molecules - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (src/REACTION/fix_bond_react.cpp:2051) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (src/REACTION/fix_bond_react.cpp:2051) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run ${runsteps} -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:332) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTW3 - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (src/domain.cpp:812) -Per MPI rank memory allocation (min/avg/max) = 33.78 | 33.78 | 33.78 Mbytes -Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 0 0 - 50 262.63913 -492.10749 0.0034851739 0.1 0 1 0 - 100 766.52962 -29.714349 0.0034851739 0.2 0 1 0 - 150 503.86837 50.220304 0.0034851739 0.3 0 1 0 - 200 456.51295 12.312892 0.0034851739 0.4 0 1 0 - 250 391.54928 9.2335844 0.0034851739 0.5 0 1 0 - 300 336.6988 -47.193937 0.0034851739 0.6 0 1 0 - 350 254.06985 -9.2867898 0.0034851739 0.7 0 1 0 - 400 259.41098 -25.657321 0.0034851739 0.8 0 1 0 - 450 258.10364 22.5086 0.0034851739 0.9 0 1 0 - 500 272.13412 -6.5391448 0.0034851739 1 0 1 0 - 550 202.75504 54.658731 0.0034851739 1.1 1 1 1 - 600 344.79887 23.798478 0.0034851739 1.2 1 1 1 - 650 328.44488 -29.908484 0.0034851739 1.3 1 1 1 - 700 280.13593 -8.3223255 0.0034851739 1.4 1 1 1 - 750 300.67624 1.0632669 0.0034851739 1.5 1 1 1 - 800 376.64234 12.488392 0.0034851739 1.6 1 1 1 - 850 321.07642 19.814074 0.0034851739 1.7 1 1 1 - 900 332.23751 30.814079 0.0034851739 1.8 1 1 1 - 950 311.14029 5.7853136 0.0034851739 1.9 1 1 1 - 1000 253.14634 -37.560642 0.0034851739 2 1 1 1 -Loop time of 0.379454 on 1 procs for 1000 steps with 44 atoms - -Performance: 227.696 ns/day, 0.105 hours/ns, 2635.368 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.069723 | 0.069723 | 0.069723 | 0.0 | 18.37 -Bond | 0.14802 | 0.14802 | 0.14802 | 0.0 | 39.01 -Kspace | 0.044252 | 0.044252 | 0.044252 | 0.0 | 11.66 -Neigh | 0.072359 | 0.072359 | 0.072359 | 0.0 | 19.07 -Comm | 0.0044748 | 0.0044748 | 0.0044748 | 0.0 | 1.18 -Output | 0.0022775 | 0.0022775 | 0.0022775 | 0.0 | 0.60 -Modify | 0.036509 | 0.036509 | 0.036509 | 0.0 | 9.62 -Other | | 0.00184 | | | 0.48 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 722 ave 722 max 722 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 722 -Ave neighs/atom = 16.4091 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 deleted file mode 100644 index b6dcdafc54..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 +++ /dev/null @@ -1,201 +0,0 @@ -LAMMPS (15 Apr 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000431282 secs - read_data CPU = 0.0129571 secs - -variable runsteps equal 1000 -variable prob1 equal step/v_runsteps*2 -variable prob2 equal (step/v_runsteps)>0.5 - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule template mol1: - 1 molecules - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule template mol2: - 1 molecules - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule template mol3: - 1 molecules - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule template mol4: - 1 molecules - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (src/REACTION/fix_bond_react.cpp:2051) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (src/REACTION/fix_bond_react.cpp:2051) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined - -fix 1 statted_grp_REACT nvt temp 300 300 100 - -# optionally, you can customize behavior of reacting atoms, -# by using the internally-created 'bond_react_MASTER_group', like so: -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run ${runsteps} -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:332) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTW3 - 3d grid and FFT values/proc = 252 2 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (src/domain.cpp:812) -Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.88 | 34.43 Mbytes -Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 0 0 - 50 266.5092 -90.813802 0.0034851739 0.1 0 1 0 - 100 559.41271 -53.23688 0.0034851739 0.2 0 1 0 - 150 489.90516 31.555817 0.0034851739 0.3 0 1 0 - 200 326.18391 7.7889992 0.0034851739 0.4 0 1 0 - 250 339.78203 2.3919541 0.0034851739 0.5 0 1 0 - 300 370.90263 -32.01673 0.0034851739 0.6 0 1 0 - 350 294.07547 -5.4019813 0.0034851739 0.7 0 1 0 - 400 287.76477 12.254133 0.0034851739 0.8 0 1 0 - 450 293.36482 66.372956 0.0034851739 0.9 0 1 0 - 500 246.84496 26.132317 0.0034851739 1 0 1 0 - 550 253.08778 -15.350262 0.0034851739 1.1 1 1 1 - 600 358.83641 25.007371 0.0034851739 1.2 1 1 1 - 650 320.51492 -32.34823 0.0034851739 1.3 1 1 1 - 700 310.87976 -8.2306669 0.0034851739 1.4 1 1 1 - 750 307.54142 12.025818 0.0034851739 1.5 1 1 1 - 800 272.51724 -22.92823 0.0034851739 1.6 1 1 1 - 850 268.66181 10.069534 0.0034851739 1.7 1 1 1 - 900 265.5531 -10.471377 0.0034851739 1.8 1 1 1 - 950 259.43086 9.4546712 0.0034851739 1.9 1 1 1 - 1000 247.14622 20.250308 0.0034851739 2 1 1 1 -Loop time of 0.357762 on 4 procs for 1000 steps with 44 atoms - -Performance: 241.502 ns/day, 0.099 hours/ns, 2795.157 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0003917 | 0.015545 | 0.033317 | 11.9 | 4.35 -Bond | 0.0010131 | 0.030153 | 0.076975 | 18.2 | 8.43 -Kspace | 0.092857 | 0.1462 | 0.18688 | 10.7 | 40.87 -Neigh | 0.043786 | 0.044014 | 0.044189 | 0.1 | 12.30 -Comm | 0.03636 | 0.038345 | 0.040538 | 0.8 | 10.72 -Output | 0.00091578 | 0.0012541 | 0.0020923 | 1.4 | 0.35 -Modify | 0.075379 | 0.080791 | 0.086052 | 1.8 | 22.58 -Other | | 0.00146 | | | 0.41 - -Nlocal: 11 ave 32 max 0 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 40 ave 51 max 19 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Neighs: 191 ave 529 max 0 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 764 -Ave neighs/atom = 17.3636 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.1 new file mode 100644 index 0000000000..9a2d240ca4 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.1 @@ -0,0 +1,412 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 343 8 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.78 | 33.78 | 33.78 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 283.51963 -47.16359 0.0034851739 1 0 + 100 256.04648 21.778898 0.0034851739 1 1 + 150 450.78138 -11.7887 0.0034851739 1 1 + 200 400.15754 49.489858 0.0034851739 1 1 + 250 347.06066 68.952063 0.0034851739 1 1 + 300 291.89228 -1.5986302 0.0034851739 1 1 + 350 290.25995 17.634558 0.0034851739 1 1 + 400 234.89168 26.36452 0.0034851739 1 1 + 450 305.80709 -28.923896 0.0034851739 1 1 + 500 375.19218 -37.024375 0.0034851739 1 1 + 550 321.86944 -4.6961825 0.0034851739 1 1 + 600 307.2639 -31.393161 0.0034851739 1 1 + 650 255.95833 8.4995589 0.0034851739 1 1 + 700 294.54665 -17.06105 0.0034851739 1 1 + 750 273.08231 -10.7175 0.0034851739 1 1 + 800 249.69175 9.9777683 0.0034851739 1 1 + 850 307.71806 -6.9950048 0.0034851739 1 1 + 900 367.39855 9.9874985 0.0034851739 1 1 + 950 327.57334 -4.7029779 0.0034851739 1 1 + 1000 348.85247 15.763492 0.0034851739 1 1 + 1050 328.94435 -35.031279 0.0034851739 1 1 + 1100 283.23971 -16.937443 0.0034851739 1 1 + 1150 266.69676 42.308482 0.0034851739 1 1 + 1200 244.61493 -8.291143 0.0034851739 1 1 + 1250 206.68495 6.6280168 0.0034851739 1 1 + 1300 257.83339 -7.0826267 0.0034851739 1 1 + 1350 358.0875 -7.6024741 0.0034851739 1 1 + 1400 353.66614 18.091914 0.0034851739 1 1 + 1450 302.27969 13.828755 0.0034851739 1 1 + 1500 262.57851 9.256794 0.0034851739 1 1 + 1550 252.39493 1.2438641 0.0034851739 1 1 + 1600 247.18352 10.008173 0.0034851739 1 1 + 1650 290.30112 -2.1829035 0.0034851739 1 1 + 1700 272.78999 -57.305766 0.0034851739 1 1 + 1750 253.35258 24.729795 0.0034851739 1 1 + 1800 278.67831 -0.95016566 0.0034851739 1 1 + 1850 302.04743 16.002867 0.0034851739 1 1 + 1900 330.67188 -22.034206 0.0034851739 1 1 + 1950 342.64206 8.0076017 0.0034851739 1 1 + 2000 348.74388 -12.159887 0.0034851739 1 1 + 2050 300.48093 36.01054 0.0034851739 1 1 + 2100 275.01699 8.7612261 0.0034851739 1 1 + 2150 303.92758 10.317056 0.0034851739 1 1 + 2200 308.89457 33.245018 0.0034851739 1 1 + 2250 265.74177 35.857118 0.0034851739 1 1 + 2300 273.40088 53.001593 0.0034851739 1 1 + 2350 287.74746 -0.14590128 0.0034851739 1 1 + 2400 278.76055 -8.2080851 0.0034851739 1 1 + 2450 331.88978 39.025208 0.0034851739 1 1 + 2500 280.04045 -21.423616 0.0034851739 1 1 + 2550 388.81531 -12.350023 0.0034851739 1 1 + 2600 311.13452 -13.287102 0.0034851739 1 1 + 2650 325.07681 88.710878 0.0034851739 1 1 + 2700 319.08502 14.118057 0.0034851739 1 1 + 2750 261.72066 26.051675 0.0034851739 1 1 + 2800 281.03508 -21.200833 0.0034851739 1 1 + 2850 312.27359 4.3892078 0.0034851739 1 1 + 2900 274.81147 -12.738114 0.0034851739 1 1 + 2950 281.76969 11.198451 0.0034851739 1 1 + 3000 291.83918 48.595884 0.0034851739 1 1 + 3050 297.40189 -24.91102 0.0034851739 1 1 + 3100 341.47331 13.82699 0.0034851739 1 1 + 3150 347.51825 -10.458257 0.0034851739 1 1 + 3200 301.24666 26.550464 0.0034851739 1 1 + 3250 281.3679 -23.02985 0.0034851739 1 1 + 3300 279.8332 -53.222264 0.0034851739 1 1 + 3350 289.41496 -8.793156 0.0034851739 1 1 + 3400 288.5722 -25.441134 0.0034851739 1 1 + 3450 259.59524 77.884773 0.0034851739 1 1 + 3500 296.00389 30.3654 0.0034851739 1 1 + 3550 302.14443 -5.1101538 0.0034851739 1 1 + 3600 288.98098 -12.688781 0.0034851739 1 1 + 3650 333.83238 -33.121195 0.0034851739 1 1 + 3700 347.7556 -24.693995 0.0034851739 1 1 + 3750 354.42689 6.7030374 0.0034851739 1 1 + 3800 341.24011 -18.775449 0.0034851739 1 1 + 3850 320.50998 35.492418 0.0034851739 1 1 + 3900 326.81918 -49.073015 0.0034851739 1 1 + 3950 299.55145 -19.487946 0.0034851739 1 1 + 4000 308.81019 30.579971 0.0034851739 1 1 + 4050 251.83279 -17.500379 0.0034851739 1 1 + 4100 242.0783 21.228088 0.0034851739 1 1 + 4150 265.59921 -3.9446469 0.0034851739 1 1 + 4200 369.32464 -14.626205 0.0034851739 1 1 + 4250 346.22904 -32.749662 0.0034851739 1 1 + 4300 369.43175 11.916047 0.0034851739 1 1 + 4350 321.17007 -9.3009147 0.0034851739 1 1 + 4400 312.41821 -31.360537 0.0034851739 1 1 + 4450 281.59211 40.338618 0.0034851739 1 1 + 4500 289.10806 -4.2135222 0.0034851739 1 1 + 4550 317.55705 -4.3727576 0.0034851739 1 1 + 4600 310.64469 -14.403478 0.0034851739 1 1 + 4650 284.43433 37.416848 0.0034851739 1 1 + 4700 353.88469 7.7633789 0.0034851739 1 1 + 4750 328.48834 -60.780145 0.0034851739 1 1 + 4800 390.23986 4.2691385 0.0034851739 1 1 + 4850 364.06188 40.18245 0.0034851739 1 1 + 4900 304.64696 6.3557092 0.0034851739 1 1 + 4950 309.12139 -16.598924 0.0034851739 1 1 + 5000 311.03552 14.748037 0.0034851739 1 1 + 5050 320.97847 -26.733755 0.0034851739 1 1 + 5100 275.1237 -29.734972 0.0034851739 1 1 + 5150 287.76954 -2.5726321 0.0034851739 1 1 + 5200 267.72493 -6.6677739 0.0034851739 1 1 + 5250 290.63862 29.209807 0.0034851739 1 1 + 5300 276.51052 -19.746615 0.0034851739 1 1 + 5350 255.69196 25.130356 0.0034851739 1 1 + 5400 313.43108 -18.556701 0.0034851739 1 1 + 5450 327.91785 -16.08265 0.0034851739 1 1 + 5500 342.03301 33.271603 0.0034851739 1 1 + 5550 272.96564 -5.0247163 0.0034851739 1 1 + 5600 315.93807 -16.793394 0.0034851739 1 1 + 5650 294.66353 19.720691 0.0034851739 1 1 + 5700 283.4631 -6.5193772 0.0034851739 1 1 + 5750 261.06436 12.755679 0.0034851739 1 1 + 5800 274.15767 -9.6693117 0.0034851739 1 1 + 5850 271.1371 18.441828 0.0034851739 1 1 + 5900 283.39277 -4.6324708 0.0034851739 1 1 + 5950 326.30497 12.106133 0.0034851739 1 1 + 6000 316.91847 -32.864812 0.0034851739 1 1 + 6050 344.86369 21.226768 0.0034851739 1 1 + 6100 295.85211 -7.3603837 0.0034851739 1 1 + 6150 256.72292 4.6010174 0.0034851739 1 1 + 6200 248.33379 -20.795929 0.0034851739 1 1 + 6250 259.4054 63.590928 0.0034851739 1 1 + 6300 264.16648 2.6570242 0.0034851739 1 1 + 6350 243.22677 -18.621317 0.0034851739 1 1 + 6400 269.96092 53.832036 0.0034851739 1 1 + 6450 252.06358 -26.231052 0.0034851739 1 1 + 6500 275.4825 25.577441 0.0034851739 1 1 + 6550 298.27441 11.17373 0.0034851739 1 1 + 6600 297.29358 -21.382334 0.0034851739 1 1 + 6650 334.78542 38.892678 0.0034851739 1 1 + 6700 299.48699 -20.336163 0.0034851739 1 1 + 6750 315.01936 21.000444 0.0034851739 1 1 + 6800 244.68344 -6.3625659 0.0034851739 1 1 + 6850 251.56543 27.857872 0.0034851739 1 1 + 6900 280.81518 -12.494398 0.0034851739 1 1 + 6950 273.87437 -34.211085 0.0034851739 1 1 + 7000 274.91068 33.483158 0.0034851739 1 1 + 7050 298.56432 -61.821668 0.0034851739 1 1 + 7100 299.08395 10.365875 0.0034851739 1 1 + 7150 317.38233 29.049831 0.0034851739 1 1 + 7200 317.24932 -27.515026 0.0034851739 1 1 + 7250 305.63931 12.732123 0.0034851739 1 1 + 7300 309.44007 -53.922033 0.0034851739 1 1 + 7350 280.35029 45.495031 0.0034851739 1 1 + 7400 228.60929 1.7072084 0.0034851739 1 1 + 7450 276.206 -19.170327 0.0034851739 1 1 + 7500 257.9851 77.105642 0.0034851739 1 1 + 7550 306.46848 -29.189265 0.0034851739 1 1 + 7600 296.84522 -20.83365 0.0034851739 1 1 + 7650 296.5965 -14.890206 0.0034851739 1 1 + 7700 322.80474 44.883023 0.0034851739 1 1 + 7750 293.7355 -48.487658 0.0034851739 1 1 + 7800 358.41838 13.156339 0.0034851739 1 1 + 7850 293.81457 -19.50566 0.0034851739 1 1 + 7900 309.49618 -28.562417 0.0034851739 1 1 + 7950 285.6339 -22.488886 0.0034851739 1 1 + 8000 262.85312 57.125049 0.0034851739 1 1 + 8050 243.28673 -28.082125 0.0034851739 1 1 + 8100 279.71604 10.011975 0.0034851739 1 1 + 8150 344.77027 -56.89744 0.0034851739 1 1 + 8200 366.36063 21.02453 0.0034851739 1 1 + 8250 347.07209 2.7752885 0.0034851739 1 1 + 8300 337.74753 -10.957676 0.0034851739 1 1 + 8350 300.41188 -22.840776 0.0034851739 1 1 + 8400 282.27447 0.32063982 0.0034851739 1 1 + 8450 285.40722 -3.7167264 0.0034851739 1 1 + 8500 321.32722 -21.308158 0.0034851739 1 1 + 8550 293.65903 15.681219 0.0034851739 1 1 + 8600 293.38929 37.727045 0.0034851739 1 1 + 8650 299.55185 -15.004573 0.0034851739 1 1 + 8700 270.7608 14.615287 0.0034851739 1 1 + 8750 306.46813 67.018302 0.0034851739 1 1 + 8800 308.35025 -91.212286 0.0034851739 1 1 + 8850 349.40419 31.906004 0.0034851739 1 1 + 8900 351.32706 -24.901778 0.0034851739 1 1 + 8950 320.84369 18.380221 0.0034851739 1 1 + 9000 289.2862 9.981138 0.0034851739 1 1 + 9050 270.53883 12.028672 0.0034851739 1 1 + 9100 270.63206 -0.87842772 0.0034851739 1 1 + 9150 274.30671 -4.1228725 0.0034851739 1 1 + 9200 343.78546 20.427647 0.0034851739 1 1 + 9250 348.1019 13.339075 0.0034851739 1 1 + 9300 345.11791 -32.515359 0.0034851739 1 1 + 9350 329.8365 12.644587 0.0034851739 1 1 + 9400 286.41337 -28.79111 0.0034851739 1 1 + 9450 321.92318 32.154255 0.0034851739 1 1 + 9500 302.68527 -42.576022 0.0034851739 1 1 + 9550 335.24034 26.675219 0.0034851739 1 1 + 9600 270.62012 17.230138 0.0034851739 1 1 + 9650 273.71088 35.651219 0.0034851739 1 1 + 9700 286.2141 -26.15835 0.0034851739 1 1 + 9750 262.25352 -4.1954047 0.0034851739 1 1 + 9800 314.29455 23.252049 0.0034851739 1 1 + 9850 273.71272 -29.586039 0.0034851739 1 1 + 9900 300.63743 42.595289 0.0034851739 1 1 + 9950 367.68979 -64.582508 0.0034851739 1 1 + 10000 357.17941 31.607766 0.0034851739 1 1 +Loop time of 1.82433 on 1 procs for 10000 steps with 44 atoms + +Performance: 473.599 ns/day, 0.051 hours/ns, 5481.467 timesteps/s, 241.185 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.25039 | 0.25039 | 0.25039 | 0.0 | 13.72 +Bond | 1.0461 | 1.0461 | 1.0461 | 0.0 | 57.34 +Kspace | 0.34339 | 0.34339 | 0.34339 | 0.0 | 18.82 +Neigh | 0.0097352 | 0.0097352 | 0.0097352 | 0.0 | 0.53 +Comm | 0.0047764 | 0.0047764 | 0.0047764 | 0.0 | 0.26 +Output | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 0.17 +Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 8.51 +Other | | 0.01155 | | | 0.63 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 823 ave 823 max 823 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 823 +Ave neighs/atom = 18.704545 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 221 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.4 new file mode 100644 index 0000000000..0a30cd6984 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized.g++.4 @@ -0,0 +1,412 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 252 2 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.88 | 34.43 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 283.51963 -47.16359 0.0034851739 1 0 + 100 256.04648 21.778898 0.0034851739 1 1 + 150 450.78138 -11.7887 0.0034851739 1 1 + 200 400.15754 49.489858 0.0034851739 1 1 + 250 347.06066 68.952063 0.0034851739 1 1 + 300 291.89228 -1.5986302 0.0034851739 1 1 + 350 290.25995 17.634558 0.0034851739 1 1 + 400 234.89168 26.36452 0.0034851739 1 1 + 450 305.80709 -28.923896 0.0034851739 1 1 + 500 375.19218 -37.024375 0.0034851739 1 1 + 550 321.86944 -4.6961825 0.0034851739 1 1 + 600 307.2639 -31.393161 0.0034851739 1 1 + 650 255.95833 8.4995589 0.0034851739 1 1 + 700 294.54665 -17.06105 0.0034851739 1 1 + 750 273.08231 -10.7175 0.0034851739 1 1 + 800 249.69175 9.9777684 0.0034851739 1 1 + 850 307.71806 -6.9950047 0.0034851739 1 1 + 900 367.39855 9.9874984 0.0034851739 1 1 + 950 327.57334 -4.702978 0.0034851739 1 1 + 1000 348.85247 15.763492 0.0034851739 1 1 + 1050 328.94435 -35.031279 0.0034851739 1 1 + 1100 283.23971 -16.937443 0.0034851739 1 1 + 1150 266.69676 42.308482 0.0034851739 1 1 + 1200 244.61493 -8.2911432 0.0034851739 1 1 + 1250 206.68495 6.6280166 0.0034851739 1 1 + 1300 257.83339 -7.0826264 0.0034851739 1 1 + 1350 358.0875 -7.602474 0.0034851739 1 1 + 1400 353.66614 18.091914 0.0034851739 1 1 + 1450 302.27969 13.828755 0.0034851739 1 1 + 1500 262.57851 9.2567956 0.0034851739 1 1 + 1550 252.39492 1.2438631 0.0034851739 1 1 + 1600 247.18352 10.008173 0.0034851739 1 1 + 1650 290.30112 -2.1829055 0.0034851739 1 1 + 1700 272.78999 -57.305766 0.0034851739 1 1 + 1750 253.35258 24.729797 0.0034851739 1 1 + 1800 278.67832 -0.95017071 0.0034851739 1 1 + 1850 302.04743 16.002872 0.0034851739 1 1 + 1900 330.67188 -22.034206 0.0034851739 1 1 + 1950 342.64206 8.0075967 0.0034851739 1 1 + 2000 348.74388 -12.159899 0.0034851739 1 1 + 2050 300.48095 36.010534 0.0034851739 1 1 + 2100 275.017 8.7612294 0.0034851739 1 1 + 2150 303.92758 10.317032 0.0034851739 1 1 + 2200 308.89452 33.245012 0.0034851739 1 1 + 2250 265.74176 35.857111 0.0034851739 1 1 + 2300 273.40086 53.001626 0.0034851739 1 1 + 2350 287.74753 -0.14586562 0.0034851739 1 1 + 2400 278.7606 -8.20812 0.0034851739 1 1 + 2450 331.88979 39.02519 0.0034851739 1 1 + 2500 280.04041 -21.423589 0.0034851739 1 1 + 2550 388.81536 -12.350053 0.0034851739 1 1 + 2600 311.13468 -13.286785 0.0034851739 1 1 + 2650 325.07686 88.710881 0.0034851739 1 1 + 2700 319.08471 14.118288 0.0034851739 1 1 + 2750 261.72067 26.051439 0.0034851739 1 1 + 2800 281.03459 -21.201297 0.0034851739 1 1 + 2850 312.27342 4.3904047 0.0034851739 1 1 + 2900 274.81152 -12.739138 0.0034851739 1 1 + 2950 281.76873 11.199981 0.0034851739 1 1 + 3000 291.8377 48.595661 0.0034851739 1 1 + 3050 297.40212 -24.911752 0.0034851739 1 1 + 3100 341.48252 13.825136 0.0034851739 1 1 + 3150 347.5099 -10.452847 0.0034851739 1 1 + 3200 301.24901 26.553909 0.0034851739 1 1 + 3250 281.35392 -23.028031 0.0034851739 1 1 + 3300 279.82881 -53.225332 0.0034851739 1 1 + 3350 289.41016 -8.7866567 0.0034851739 1 1 + 3400 288.56923 -25.445059 0.0034851739 1 1 + 3450 259.59956 77.88466 0.0034851739 1 1 + 3500 295.99591 30.357393 0.0034851739 1 1 + 3550 302.1675 -5.103997 0.0034851739 1 1 + 3600 289.00244 -12.687621 0.0034851739 1 1 + 3650 333.89968 -33.124064 0.0034851739 1 1 + 3700 347.82328 -24.745583 0.0034851739 1 1 + 3750 354.51391 6.7131611 0.0034851739 1 1 + 3800 341.31124 -18.777474 0.0034851739 1 1 + 3850 320.48132 35.547595 0.0034851739 1 1 + 3900 326.8911 -49.153151 0.0034851739 1 1 + 3950 299.65543 -19.443322 0.0034851739 1 1 + 4000 308.97943 30.368402 0.0034851739 1 1 + 4050 251.46183 -17.518988 0.0034851739 1 1 + 4100 241.50223 22.103347 0.0034851739 1 1 + 4150 265.01178 -4.4952098 0.0034851739 1 1 + 4200 369.78569 -14.603579 0.0034851739 1 1 + 4250 348.20071 -33.060693 0.0034851739 1 1 + 4300 368.11836 11.897676 0.0034851739 1 1 + 4350 321.1145 -9.3124104 0.0034851739 1 1 + 4400 313.95395 -31.940883 0.0034851739 1 1 + 4450 280.50985 41.398853 0.0034851739 1 1 + 4500 289.36914 -2.3915112 0.0034851739 1 1 + 4550 318.52735 -5.0086703 0.0034851739 1 1 + 4600 308.68169 -13.642004 0.0034851739 1 1 + 4650 285.24153 35.314806 0.0034851739 1 1 + 4700 357.15021 8.8271927 0.0034851739 1 1 + 4750 359.11051 -59.672314 0.0034851739 1 1 + 4800 453.11584 0.54316266 0.0034851739 1 1 + 4850 392.52232 46.350736 0.0034851739 1 1 + 4900 310.42864 5.9002223 0.0034851739 1 1 + 4950 285.97355 -19.321724 0.0034851739 1 1 + 5000 309.41828 18.331381 0.0034851739 1 1 + 5050 324.96434 -27.143631 0.0034851739 1 1 + 5100 266.49422 -26.977074 0.0034851739 1 1 + 5150 295.35576 -14.271299 0.0034851739 1 1 + 5200 275.8961 14.057873 0.0034851739 1 1 + 5250 332.75955 26.04747 0.0034851739 1 1 + 5300 296.57102 -20.904181 0.0034851739 1 1 + 5350 264.68808 29.533914 0.0034851739 1 1 + 5400 293.373 -13.579532 0.0034851739 1 1 + 5450 290.55933 9.3458628 0.0034851739 1 1 + 5500 340.54834 8.8308229 0.0034851739 1 1 + 5550 336.08713 -6.9696582 0.0034851739 1 1 + 5600 331.77668 -7.9756709 0.0034851739 1 1 + 5650 307.8419 -10.263349 0.0034851739 1 1 + 5700 262.70119 78.855544 0.0034851739 1 1 + 5750 285.37985 -15.4042 0.0034851739 1 1 + 5800 267.44612 -30.053955 0.0034851739 1 1 + 5850 241.52125 3.2904907 0.0034851739 1 1 + 5900 265.13367 27.69901 0.0034851739 1 1 + 5950 277.95155 18.419031 0.0034851739 1 1 + 6000 309.62777 -20.054029 0.0034851739 1 1 + 6050 363.41588 16.435337 0.0034851739 1 1 + 6100 348.85793 -14.513241 0.0034851739 1 1 + 6150 323.73745 56.990265 0.0034851739 1 1 + 6200 338.66823 -19.93498 0.0034851739 1 1 + 6250 325.41329 -13.824943 0.0034851739 1 1 + 6300 279.82345 -9.0557197 0.0034851739 1 1 + 6350 285.90705 52.434161 0.0034851739 1 1 + 6400 260.34102 -15.766595 0.0034851739 1 1 + 6450 304.65686 7.5058044 0.0034851739 1 1 + 6500 265.02097 1.7203356 0.0034851739 1 1 + 6550 293.35057 1.8896974 0.0034851739 1 1 + 6600 284.06837 -9.3674953 0.0034851739 1 1 + 6650 307.29863 -2.3882614 0.0034851739 1 1 + 6700 336.20676 43.913926 0.0034851739 1 1 + 6750 291.53938 -16.749433 0.0034851739 1 1 + 6800 298.4418 -13.340335 0.0034851739 1 1 + 6850 264.13368 -11.219357 0.0034851739 1 1 + 6900 273.63109 -15.897238 0.0034851739 1 1 + 6950 282.64715 6.8275423 0.0034851739 1 1 + 7000 277.4091 -25.381099 0.0034851739 1 1 + 7050 278.07001 63.552969 0.0034851739 1 1 + 7100 293.33358 22.103462 0.0034851739 1 1 + 7150 308.36447 -27.212203 0.0034851739 1 1 + 7200 251.45077 -40.385347 0.0034851739 1 1 + 7250 317.57808 1.0302048 0.0034851739 1 1 + 7300 348.52627 48.392457 0.0034851739 1 1 + 7350 356.5821 27.933626 0.0034851739 1 1 + 7400 311.29835 -18.899768 0.0034851739 1 1 + 7450 274.24476 -19.41577 0.0034851739 1 1 + 7500 261.38075 1.2110527 0.0034851739 1 1 + 7550 299.78907 -17.64954 0.0034851739 1 1 + 7600 271.36191 25.99439 0.0034851739 1 1 + 7650 287.51241 1.532789 0.0034851739 1 1 + 7700 280.87778 -31.828432 0.0034851739 1 1 + 7750 312.22588 45.320976 0.0034851739 1 1 + 7800 312.73849 4.1022573 0.0034851739 1 1 + 7850 299.18742 50.272069 0.0034851739 1 1 + 7900 312.4916 -34.425195 0.0034851739 1 1 + 7950 284.5205 15.716375 0.0034851739 1 1 + 8000 248.39764 -7.1922339 0.0034851739 1 1 + 8050 242.65659 -32.701773 0.0034851739 1 1 + 8100 228.76112 54.351 0.0034851739 1 1 + 8150 308.67672 -15.835344 0.0034851739 1 1 + 8200 304.26746 -11.106867 0.0034851739 1 1 + 8250 338.67601 44.199636 0.0034851739 1 1 + 8300 308.59612 -9.6487546 0.0034851739 1 1 + 8350 287.08027 11.036122 0.0034851739 1 1 + 8400 319.79578 -78.918735 0.0034851739 1 1 + 8450 320.78978 57.275745 0.0034851739 1 1 + 8500 282.90803 33.716746 0.0034851739 1 1 + 8550 235.23686 -44.587941 0.0034851739 1 1 + 8600 265.62925 45.976855 0.0034851739 1 1 + 8650 260.35429 -9.3951434 0.0034851739 1 1 + 8700 236.16314 19.504695 0.0034851739 1 1 + 8750 291.51087 -13.996885 0.0034851739 1 1 + 8800 357.00246 -26.674845 0.0034851739 1 1 + 8850 327.72543 15.954838 0.0034851739 1 1 + 8900 321.17809 -14.794959 0.0034851739 1 1 + 8950 357.51102 39.861567 0.0034851739 1 1 + 9000 286.68385 -52.799636 0.0034851739 1 1 + 9050 283.96224 13.044025 0.0034851739 1 1 + 9100 304.04431 25.510777 0.0034851739 1 1 + 9150 261.33631 -18.611794 0.0034851739 1 1 + 9200 297.50501 25.733551 0.0034851739 1 1 + 9250 279.85018 -26.91045 0.0034851739 1 1 + 9300 336.07358 35.385228 0.0034851739 1 1 + 9350 326.27961 -36.941794 0.0034851739 1 1 + 9400 400.42857 7.5301492 0.0034851739 1 1 + 9450 296.80174 11.898673 0.0034851739 1 1 + 9500 275.98796 41.303486 0.0034851739 1 1 + 9550 278.56924 31.033397 0.0034851739 1 1 + 9600 260.24476 -11.416595 0.0034851739 1 1 + 9650 281.86065 12.60709 0.0034851739 1 1 + 9700 287.26789 -29.086626 0.0034851739 1 1 + 9750 290.82789 3.2830325 0.0034851739 1 1 + 9800 270.99421 -25.824595 0.0034851739 1 1 + 9850 385.1884 4.1048816 0.0034851739 1 1 + 9900 363.1711 18.815879 0.0034851739 1 1 + 9950 344.93572 17.375158 0.0034851739 1 1 + 10000 335.65852 -0.84087429 0.0034851739 1 1 +Loop time of 1.78856 on 4 procs for 10000 steps with 44 atoms + +Performance: 483.070 ns/day, 0.050 hours/ns, 5591.087 timesteps/s, 246.008 katom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0021174 | 0.066025 | 0.20024 | 31.5 | 3.69 +Bond | 0.0035593 | 0.2715 | 0.74757 | 58.6 | 15.18 +Kspace | 0.50386 | 1.0492 | 1.3455 | 33.6 | 58.66 +Neigh | 0.0079056 | 0.0079463 | 0.0079766 | 0.0 | 0.44 +Comm | 0.044284 | 0.08173 | 0.10388 | 8.1 | 4.57 +Output | 0.0021661 | 0.0024497 | 0.0031314 | 0.8 | 0.14 +Modify | 0.2648 | 0.29459 | 0.33479 | 5.5 | 16.47 +Other | | 0.01514 | | | 0.85 + +Nlocal: 11 ave 41 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 27.5 ave 41 max 0 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 205.75 ave 820 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 823 +Ave neighs/atom = 18.704545 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 225 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.1 new file mode 100644 index 0000000000..ec822e8b3b --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.1 @@ -0,0 +1,237 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2+0.1 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 343 8 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.78 | 33.78 | 33.78 Mbytes + Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0.1 0 0 0 + 50 265.51039 -67.489756 0.0034851739 0.2 0 1 0 + 100 596.03388 -27.815189 0.0034851739 0.3 0 1 0 + 150 500.05269 2.9684972 0.0034851739 0.4 0 1 0 + 200 511.40295 56.791868 0.0034851739 0.5 0 1 0 + 250 375.95679 -4.0587677 0.0034851739 0.6 0 1 0 + 300 371.1629 -60.689059 0.0034851739 0.7 0 1 0 + 350 336.06545 8.6411023 0.0034851739 0.8 0 1 0 + 400 301.41962 50.628044 0.0034851739 0.9 0 1 0 + 450 281.08727 -15.590922 0.0034851739 1 0 1 0 + 500 297.35323 -9.5761786 0.0034851739 1.1 0 1 0 + 550 197.45298 3.6867353 0.0034851739 1.2 1 1 1 + 600 240.1748 -19.889198 0.0034851739 1.3 1 1 1 + 650 231.57018 -13.078808 0.0034851739 1.4 1 1 1 + 700 296.00816 -18.772183 0.0034851739 1.5 1 1 1 + 750 294.94016 15.43915 0.0034851739 1.6 1 1 1 + 800 316.51231 12.070563 0.0034851739 1.7 1 1 1 + 850 348.59373 9.0940092 0.0034851739 1.8 1 1 1 + 900 330.5264 -3.4868175 0.0034851739 1.9 1 1 1 + 950 307.02461 34.643373 0.0034851739 2 1 1 1 + 1000 250.06536 5.8440413 0.0034851739 2.1 1 1 1 +Loop time of 0.202863 on 1 procs for 1000 steps with 44 atoms + +Performance: 425.903 ns/day, 0.056 hours/ns, 4929.437 timesteps/s, 216.895 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.025759 | 0.025759 | 0.025759 | 0.0 | 12.70 +Bond | 0.11024 | 0.11024 | 0.11024 | 0.0 | 54.34 +Kspace | 0.034344 | 0.034344 | 0.034344 | 0.0 | 16.93 +Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.77 +Comm | 0.00045259 | 0.00045259 | 0.00045259 | 0.0 | 0.22 +Output | 0.0004759 | 0.0004759 | 0.0004759 | 0.0 | 0.23 +Modify | 0.028713 | 0.028713 | 0.028713 | 0.0 | 14.15 +Other | | 0.001307 | | | 0.64 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 802 ave 802 max 802 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 802 +Ave neighs/atom = 18.227273 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 32 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.4 new file mode 100644 index 0000000000..d85e7fb474 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.stabilized_variable_probability.g++.4 @@ -0,0 +1,237 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + +variable runsteps equal 1000 +variable prob1 equal step/v_runsteps*2+0.1 +variable prob2 equal (step/v_runsteps)>0.5 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run ${runsteps} +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 252 2 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.88 | 34.43 Mbytes + Step Temp Press Density v_prob1 v_prob2 f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0.1 0 0 0 + 50 275.80938 -29.158908 0.0034851739 0.2 0 1 0 + 100 751.80013 8.8967942 0.0034851739 0.3 0 1 0 + 150 412.82804 61.44542 0.0034851739 0.4 0 1 0 + 200 432.95275 81.052275 0.0034851739 0.5 0 1 0 + 250 338.65702 -39.770422 0.0034851739 0.6 0 1 0 + 300 326.15993 -46.690912 0.0034851739 0.7 0 1 0 + 350 286.66126 51.986782 0.0034851739 0.8 0 1 0 + 400 244.24575 25.460254 0.0034851739 0.9 0 1 0 + 450 294.06274 5.0448726 0.0034851739 1 0 1 0 + 500 280.71089 0.86710712 0.0034851739 1.1 0 1 0 + 550 241.94123 -5.7812057 0.0034851739 1.2 1 1 1 + 600 235.1535 61.669814 0.0034851739 1.3 1 1 1 + 650 359.33618 -22.053171 0.0034851739 1.4 1 1 1 + 700 329.37555 -4.7839581 0.0034851739 1.5 1 1 1 + 750 285.76974 11.553815 0.0034851739 1.6 1 1 1 + 800 303.29561 16.017529 0.0034851739 1.7 1 1 1 + 850 256.86479 8.7487305 0.0034851739 1.8 1 1 1 + 900 292.29316 -11.376211 0.0034851739 1.9 1 1 1 + 950 293.47531 -2.7153276 0.0034851739 2 1 1 1 + 1000 303.66454 -4.8603249 0.0034851739 2.1 1 1 1 +Loop time of 0.195512 on 4 procs for 1000 steps with 44 atoms + +Performance: 441.916 ns/day, 0.054 hours/ns, 5114.771 timesteps/s, 225.050 katom-step/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.000163 | 0.0068784 | 0.016583 | 8.5 | 3.52 +Bond | 0.00040383 | 0.028615 | 0.083462 | 20.0 | 14.64 +Kspace | 0.043566 | 0.10199 | 0.13314 | 11.4 | 52.16 +Neigh | 0.00096634 | 0.00097064 | 0.00097509 | 0.0 | 0.50 +Comm | 0.0052532 | 0.0093802 | 0.014076 | 3.2 | 4.80 +Output | 0.00039802 | 0.00043637 | 0.00050031 | 0.0 | 0.22 +Modify | 0.043549 | 0.045538 | 0.049781 | 1.2 | 23.29 +Other | | 0.001708 | | | 0.87 + +Nlocal: 11 ave 29 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 32.5 ave 45 max 16 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 196.25 ave 448 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 785 +Ave neighs/atom = 17.840909 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 27 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.1 new file mode 100644 index 0000000000..5d696dae45 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.1 @@ -0,0 +1,228 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 343 8 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.72 | 33.72 | 33.72 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 530.51001 -15.418012 0.0034851739 1 0 + 100 677.21327 16.545108 0.0034851739 1 1 + 150 386.79268 -28.445486 0.0034851739 1 1 + 200 380.29074 1.8065066 0.0034851739 1 1 + 250 353.27609 -7.3505628 0.0034851739 1 1 + 300 357.84405 -7.0569 0.0034851739 1 1 + 350 337.65224 54.441683 0.0034851739 1 1 + 400 322.54035 20.338902 0.0034851739 1 1 + 450 316.91217 44.76973 0.0034851739 1 1 + 500 345.40444 -8.2133383 0.0034851739 1 1 + 550 296.22085 -30.331582 0.0034851739 1 1 + 600 263.8024 -36.834323 0.0034851739 1 1 + 650 284.05699 1.2532577 0.0034851739 1 1 + 700 274.86269 4.6881357 0.0034851739 1 1 + 750 298.72284 -18.225831 0.0034851739 1 1 + 800 292.72143 -5.1622029 0.0034851739 1 1 + 850 279.30224 -10.72513 0.0034851739 1 1 + 900 284.97331 30.268801 0.0034851739 1 1 + 950 262.46089 16.98134 0.0034851739 1 1 + 1000 297.55359 28.583097 0.0034851739 1 1 +Loop time of 0.175951 on 1 procs for 1000 steps with 44 atoms + +Performance: 491.045 ns/day, 0.049 hours/ns, 5683.388 timesteps/s, 250.069 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.022992 | 0.022992 | 0.022992 | 0.0 | 13.07 +Bond | 0.1045 | 0.1045 | 0.1045 | 0.0 | 59.39 +Kspace | 0.034057 | 0.034057 | 0.034057 | 0.0 | 19.36 +Neigh | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.77 +Comm | 0.00040677 | 0.00040677 | 0.00040677 | 0.0 | 0.23 +Output | 0.00030929 | 0.00030929 | 0.00030929 | 0.0 | 0.18 +Modify | 0.01121 | 0.01121 | 0.01121 | 0.0 | 6.37 +Other | | 0.001118 | | | 0.64 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 810 ave 810 max 810 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810 +Ave neighs/atom = 18.409091 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 28 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.4 new file mode 100644 index 0000000000..0b022918be --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/log.4Nov2020.tiny_nylon.unstabilized.g++.4 @@ -0,0 +1,228 @@ +LAMMPS (4 Nov 2022) +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds + + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 18 atoms with max type 8 + 16 bonds with max type 10 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 2 impropers with max type 13 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization no react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (../fix_bond_react.cpp:2624) +dynamic group bond_react_MASTER_group defined + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.05345967 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.040225597 + estimated relative force accuracy = 0.00012113819 + using double precision KISS FFT + 3d grid and FFT values/proc = 252 2 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Inconsistent image flags (../domain.cpp:819) +Per MPI rank memory allocation (min/avg/max) = 33.59 | 33.82 | 34.37 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 530.51001 -15.418012 0.0034851739 1 0 + 100 677.21327 16.545108 0.0034851739 1 1 + 150 386.79268 -28.445486 0.0034851739 1 1 + 200 380.29074 1.8065066 0.0034851739 1 1 + 250 353.27609 -7.3505628 0.0034851739 1 1 + 300 357.84405 -7.0569 0.0034851739 1 1 + 350 337.65224 54.441683 0.0034851739 1 1 + 400 322.54035 20.338902 0.0034851739 1 1 + 450 316.91217 44.76973 0.0034851739 1 1 + 500 345.40444 -8.2133383 0.0034851739 1 1 + 550 296.22085 -30.331582 0.0034851739 1 1 + 600 263.8024 -36.834323 0.0034851739 1 1 + 650 284.05699 1.2532577 0.0034851739 1 1 + 700 274.86269 4.6881357 0.0034851739 1 1 + 750 298.72284 -18.225831 0.0034851739 1 1 + 800 292.72143 -5.1622029 0.0034851739 1 1 + 850 279.30224 -10.72513 0.0034851739 1 1 + 900 284.97331 30.268801 0.0034851739 1 1 + 950 262.46089 16.98134 0.0034851739 1 1 + 1000 297.55359 28.583097 0.0034851739 1 1 +Loop time of 0.179911 on 4 procs for 1000 steps with 44 atoms + +Performance: 480.238 ns/day, 0.050 hours/ns, 5558.315 timesteps/s, 244.566 katom-step/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0001131 | 0.0060483 | 0.016546 | 8.7 | 3.36 +Bond | 0.00024262 | 0.027106 | 0.07455 | 18.6 | 15.07 +Kspace | 0.059795 | 0.11105 | 0.13995 | 9.9 | 61.72 +Neigh | 0.0012033 | 0.0012139 | 0.0012228 | 0.0 | 0.67 +Comm | 0.0056243 | 0.0098345 | 0.013482 | 2.9 | 5.47 +Output | 0.00025378 | 0.0002833 | 0.00034961 | 0.0 | 0.16 +Modify | 0.020145 | 0.02287 | 0.027899 | 2.1 | 12.71 +Other | | 0.001506 | | | 0.84 + +Nlocal: 11 ave 41 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 34.5 ave 46 max 8 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 202.5 ave 807 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810 +Ave neighs/atom = 18.409091 +Ave special neighs/atom = 9.9090909 +Neighbor list builds = 28 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 deleted file mode 100644 index de1167c652..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 +++ /dev/null @@ -1,148 +0,0 @@ -LAMMPS (5 Jun 2019) -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000181113 secs - read_data CPU = 0.0251833 secs -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:319) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -WARNING: Inconsistent image flags (../domain.cpp:784) -Per MPI rank memory allocation (min/avg/max) = 34.41 | 34.41 | 34.41 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 293.70542 -52.547388 0.0034851739 1 0 - 100 276.36755 54.81826 0.0034851739 1 1 - 150 448.65869 16.874435 0.0034851739 1 1 - 200 379.84257 11.578545 0.0034851739 1 1 - 250 298.21983 90.656585 0.0034851739 1 1 - 300 333.3111 -30.139607 0.0034851739 1 1 - 350 266.57108 6.4505134 0.0034851739 1 1 - 400 264.05476 10.513204 0.0034851739 1 1 - 450 250.70418 -18.635379 0.0034851739 1 1 - 500 261.21632 10.231013 0.0034851739 1 1 - 550 309.89024 -8.8299506 0.0034851739 1 1 - 600 373.45851 30.368993 0.0034851739 1 1 - 650 338.26242 9.0362267 0.0034851739 1 1 - 700 295.67794 -5.6007538 0.0034851739 1 1 - 750 310.86563 -59.228181 0.0034851739 1 1 - 800 286.22678 -9.9022407 0.0034851739 1 1 - 850 218.42135 27.845352 0.0034851739 1 1 - 900 259.62551 24.216336 0.0034851739 1 1 - 950 250.21307 -14.560985 0.0034851739 1 1 - 1000 274.29245 -0.38768626 0.0034851739 1 1 -Loop time of 0.341061 on 1 procs for 1000 steps with 44 atoms - -Performance: 253.327 ns/day, 0.095 hours/ns, 2932.025 timesteps/s -87.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.031135 | 0.031135 | 0.031135 | 0.0 | 9.13 -Bond | 0.12623 | 0.12623 | 0.12623 | 0.0 | 37.01 -Kspace | 0.036491 | 0.036491 | 0.036491 | 0.0 | 10.70 -Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 13.60 -Comm | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.74 -Output | 0.07775 | 0.07775 | 0.07775 | 0.0 | 22.80 -Modify | 0.019219 | 0.019219 | 0.019219 | 0.0 | 5.64 -Other | | 0.001306 | | | 0.38 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 740 ave 740 max 740 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 740 -Ave neighs/atom = 16.8182 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 deleted file mode 100644 index b9c7a3ba15..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 +++ /dev/null @@ -1,148 +0,0 @@ -LAMMPS (5 Jun 2019) -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000178751 secs - read_data CPU = 0.0385782 secs -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:319) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 252 2 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -WARNING: Inconsistent image flags (../domain.cpp:784) -Per MPI rank memory allocation (min/avg/max) = 34.42 | 34.77 | 35.45 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 293.70542 -52.547388 0.0034851739 1 0 - 100 276.36755 54.81826 0.0034851739 1 1 - 150 448.65869 16.874435 0.0034851739 1 1 - 200 379.84257 11.578545 0.0034851739 1 1 - 250 298.21983 90.656585 0.0034851739 1 1 - 300 333.3111 -30.139607 0.0034851739 1 1 - 350 266.57108 6.4505134 0.0034851739 1 1 - 400 264.05476 10.513204 0.0034851739 1 1 - 450 250.70418 -18.635379 0.0034851739 1 1 - 500 261.21632 10.231013 0.0034851739 1 1 - 550 309.89024 -8.8299506 0.0034851739 1 1 - 600 373.45851 30.368993 0.0034851739 1 1 - 650 338.26242 9.0362267 0.0034851739 1 1 - 700 295.67794 -5.6007538 0.0034851739 1 1 - 750 310.86563 -59.228181 0.0034851739 1 1 - 800 286.22678 -9.9022407 0.0034851739 1 1 - 850 218.42135 27.845352 0.0034851739 1 1 - 900 259.62551 24.216336 0.0034851739 1 1 - 950 250.21307 -14.560985 0.0034851739 1 1 - 1000 274.29245 -0.38768626 0.0034851739 1 1 -Loop time of 0.271242 on 4 procs for 1000 steps with 44 atoms - -Performance: 318.535 ns/day, 0.075 hours/ns, 3686.747 timesteps/s -98.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00023773 | 0.0077322 | 0.016042 | 8.4 | 2.85 -Bond | 0.00073385 | 0.032108 | 0.08446 | 19.4 | 11.84 -Kspace | 0.041659 | 0.098095 | 0.13373 | 12.3 | 36.16 -Neigh | 0.028894 | 0.029247 | 0.029558 | 0.1 | 10.78 -Comm | 0.012367 | 0.013642 | 0.01503 | 0.9 | 5.03 -Output | 0.032475 | 0.040504 | 0.061019 | 5.9 | 14.93 -Modify | 0.032934 | 0.049086 | 0.0577 | 4.3 | 18.10 -Other | | 0.0008281 | | | 0.31 - -Nlocal: 11 ave 21 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 32.5 ave 43 max 23 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 185 ave 376 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 740 -Ave neighs/atom = 16.8182 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 b/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 deleted file mode 100644 index 14cac1dfad..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (5 Jun 2019) -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000217102 secs - read_data CPU = 0.00630778 secs -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) -dynamic group bond_react_MASTER_group defined -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:319) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -WARNING: Inconsistent image flags (../domain.cpp:784) -Per MPI rank memory allocation (min/avg/max) = 34.35 | 34.35 | 34.35 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 416.49412 -20.293038 0.0034851739 1 0 - 100 746.49323 91.912227 0.0034851739 1 1 - 150 515.15907 -1.4024709 0.0034851739 1 1 - 200 441.14572 -19.333087 0.0034851739 1 1 - 250 376.40996 30.717679 0.0034851739 1 1 - 300 326.15127 -3.0433799 0.0034851739 1 1 - 350 326.21116 6.235391 0.0034851739 1 1 - 400 366.48556 3.9807338 0.0034851739 1 1 - 450 313.79097 7.6674629 0.0034851739 1 1 - 500 278.89836 14.102052 0.0034851739 1 1 - 550 267.50214 18.241417 0.0034851739 1 1 - 600 276.28064 7.4649611 0.0034851739 1 1 - 650 255.26713 -8.5258573 0.0034851739 1 1 - 700 258.59752 -5.3341215 0.0034851739 1 1 - 750 263.71264 33.369869 0.0034851739 1 1 - 800 246.22976 -15.349137 0.0034851739 1 1 - 850 255.93887 16.331669 0.0034851739 1 1 - 900 239.72525 -0.20075789 0.0034851739 1 1 - 950 213.73064 12.17619 0.0034851739 1 1 - 1000 218.25094 -9.0955642 0.0034851739 1 1 -Loop time of 0.348252 on 1 procs for 1000 steps with 44 atoms - -Performance: 248.096 ns/day, 0.097 hours/ns, 2871.483 timesteps/s -91.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.031941 | 0.031941 | 0.031941 | 0.0 | 9.17 -Bond | 0.13031 | 0.13031 | 0.13031 | 0.0 | 37.42 -Kspace | 0.037554 | 0.037554 | 0.037554 | 0.0 | 10.78 -Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 13.61 -Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.74 -Output | 0.083526 | 0.083526 | 0.083526 | 0.0 | 23.98 -Modify | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.91 -Other | | 0.001336 | | | 0.38 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 818 ave 818 max 818 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 818 -Ave neighs/atom = 18.5909 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 b/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 deleted file mode 100644 index 6b13dd60d3..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (5 Jun 2019) -Reading data file ... - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - special bonds CPU = 0.000163256 secs - read_data CPU = 0.0244579 secs -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 -WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) -WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) -dynamic group bond_react_MASTER_group defined -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:319) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 252 2 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -WARNING: Inconsistent image flags (../domain.cpp:784) -Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 416.49412 -20.293038 0.0034851739 1 0 - 100 746.49323 91.912227 0.0034851739 1 1 - 150 515.15907 -1.4024709 0.0034851739 1 1 - 200 441.14572 -19.333087 0.0034851739 1 1 - 250 376.40996 30.717679 0.0034851739 1 1 - 300 326.15127 -3.0433799 0.0034851739 1 1 - 350 326.21116 6.235391 0.0034851739 1 1 - 400 366.48556 3.9807338 0.0034851739 1 1 - 450 313.79097 7.6674629 0.0034851739 1 1 - 500 278.89836 14.102052 0.0034851739 1 1 - 550 267.50214 18.241417 0.0034851739 1 1 - 600 276.28064 7.4649611 0.0034851739 1 1 - 650 255.26713 -8.5258573 0.0034851739 1 1 - 700 258.59752 -5.3341215 0.0034851739 1 1 - 750 263.71264 33.369869 0.0034851739 1 1 - 800 246.22976 -15.349137 0.0034851739 1 1 - 850 255.93887 16.331669 0.0034851739 1 1 - 900 239.72525 -0.20075789 0.0034851739 1 1 - 950 213.73064 12.17619 0.0034851739 1 1 - 1000 218.25094 -9.0955642 0.0034851739 1 1 -Loop time of 0.254903 on 4 procs for 1000 steps with 44 atoms - -Performance: 338.952 ns/day, 0.071 hours/ns, 3923.053 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00014252 | 0.0090715 | 0.021332 | 9.6 | 3.56 -Bond | 0.00047028 | 0.037261 | 0.10789 | 22.7 | 14.62 -Kspace | 0.051006 | 0.12756 | 0.1693 | 13.6 | 50.04 -Neigh | 0.035644 | 0.036088 | 0.036523 | 0.2 | 14.16 -Comm | 0.013984 | 0.016074 | 0.018676 | 1.6 | 6.31 -Output | 0.0002816 | 0.00033726 | 0.00044251 | 0.0 | 0.13 -Modify | 0.023697 | 0.027803 | 0.033552 | 2.5 | 10.91 -Other | | 0.0007123 | | | 0.28 - -Nlocal: 11 ave 29 max 0 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 25 ave 31 max 12 min -Histogram: 1 0 0 0 0 0 0 0 2 1 -Neighs: 204.5 ave 443 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 818 -Ave neighs/atom = 18.5909 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 1000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.data_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.data_template deleted file mode 100644 index d7256f43d2..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.data_template +++ /dev/null @@ -1,189 +0,0 @@ -this is a molecule template for: initial nylon crosslink, post-reacting - -18 atoms -17 bonds -31 angles -39 dihedrals -20 impropers - -Types - -1 9 -2 1 -3 1 -4 8 -5 8 -6 4 -7 4 -8 1 -9 1 -10 2 -11 6 -12 3 -13 4 -14 4 -15 5 -16 1 -17 4 -18 4 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 -16 0.000000 -17 0.000000 -18 0.000000 - -Coords - -1 -5.522237 -0.752722 1.631158 -2 -5.170398 -0.545733 0.178130 -3 -6.469695 -0.553072 -0.648889 -4 -6.052076 -1.721152 1.744648 -5 -6.183059 0.071387 1.971497 -6 -4.489340 -1.389197 -0.173156 -7 -4.637591 0.453703 0.051252 -8 -5.618658 0.138919 4.386107 -9 -4.669492 -0.989819 3.943591 -10 -4.270194 -0.766405 2.474102 -11 -3.348470 -1.875393 2.024289 -12 -3.569794 0.564183 2.345995 -13 -5.201079 -1.993301 4.044219 -14 -3.736682 -0.984819 4.598305 -15 -4.255402 1.370923 2.679069 -16 -6.136394 -0.339866 -2.136775 -17 -6.996331 -1.555519 -0.517408 -18 -7.153308 0.284949 -0.289930 - -Bonds - -1 11 1 2 -2 12 1 4 -3 12 1 5 -4 13 1 10 -5 2 2 3 -6 1 2 6 -7 1 2 7 -8 2 3 16 -9 1 3 17 -10 1 3 18 -11 2 8 9 -12 4 9 10 -13 1 9 13 -14 1 9 14 -15 5 10 11 -16 3 10 12 -17 6 12 15 - -Angles - -1 17 2 1 4 -2 17 2 1 5 -3 18 2 1 10 -4 19 4 1 5 -5 20 4 1 10 -6 20 5 1 10 -7 21 1 2 3 -8 22 1 2 6 -9 22 1 2 7 -10 2 3 2 6 -11 2 3 2 7 -12 1 6 2 7 -13 3 2 3 16 -14 2 2 3 17 -15 2 2 3 18 -16 2 16 3 17 -17 2 16 3 18 -18 1 17 3 18 -19 8 8 9 10 -20 2 8 9 13 -21 2 8 9 14 -22 23 13 9 10 -23 23 14 9 10 -24 1 13 9 14 -25 6 9 10 11 -26 4 9 10 12 -27 24 1 10 9 -28 25 11 10 12 -29 26 1 10 11 -30 27 1 10 12 -31 7 10 12 15 - -Dihedrals - -1 19 4 1 2 3 -2 20 4 1 2 6 -3 20 4 1 2 7 -4 19 5 1 2 3 -5 20 5 1 2 6 -6 20 5 1 2 7 -7 21 10 1 2 3 -8 22 10 1 2 6 -9 22 10 1 2 7 -10 23 2 1 10 9 -11 24 2 1 10 11 -12 25 2 1 10 12 -13 26 4 1 10 9 -14 27 4 1 10 11 -15 28 4 1 10 12 -16 26 5 1 10 9 -17 27 5 1 10 11 -18 28 5 1 10 12 -19 29 1 2 3 16 -20 30 1 2 3 17 -21 30 1 2 3 18 -22 4 16 3 2 6 -23 2 6 2 3 17 -24 2 6 2 3 18 -25 4 16 3 2 7 -26 2 7 2 3 17 -27 2 7 2 3 18 -28 10 8 9 10 11 -29 8 8 9 10 12 -30 31 8 9 10 1 -31 11 13 9 10 11 -32 9 13 9 10 12 -33 32 13 9 10 1 -34 11 14 9 10 11 -35 9 14 9 10 12 -36 32 14 9 10 1 -37 6 9 10 12 15 -38 7 11 10 12 15 -39 33 1 10 12 15 - -Impropers - -1 1 2 1 4 5 -2 1 2 1 4 10 -3 1 2 1 5 10 -4 1 4 1 5 10 -5 1 1 2 3 6 -6 1 1 2 3 7 -7 1 1 2 6 7 -8 1 3 2 6 7 -9 1 2 3 16 17 -10 1 2 3 16 18 -11 1 2 3 17 18 -12 1 16 3 17 18 -13 1 8 9 13 10 -14 1 8 9 14 10 -15 1 8 9 13 14 -16 1 13 9 14 10 -17 1 9 10 11 12 -18 1 1 10 9 11 -19 1 1 10 9 12 -20 1 1 10 11 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template new file mode 100644 index 0000000000..40f3aa8276 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template @@ -0,0 +1,187 @@ +this is a molecule template for: initial nylon crosslink, post-reacting + + 18 atoms + 17 bonds + 31 angles + 39 dihedrals + 0 impropers + +Coords + + 1 -5.522237178 -0.752722499 1.631158408 + 2 -5.170398325 -0.545733378 0.178129978 + 3 -6.469694974 -0.553071841 -0.648889109 + 4 -6.052075697 -1.721152483 1.744647858 + 5 -6.183058842 0.071386755 1.971497329 + 6 -4.489339595 -1.389196844 -0.173156276 + 7 -4.637590712 0.453703382 0.051251954 + 8 -5.618657658 0.138918810 4.386106928 + 9 -4.669491736 -0.989818781 3.943591338 + 10 -4.270193542 -0.766405234 2.474102239 + 11 -3.348470373 -1.875393291 2.024289246 + 12 -3.569793683 0.564183226 2.345995471 + 13 -5.201078949 -1.993301389 4.044218837 + 14 -3.736681607 -0.984819193 4.598304847 + 15 -4.255401979 1.370923174 2.679069013 + 16 -6.136393628 -0.339866195 -2.136774990 + 17 -6.996331494 -1.555519161 -0.517408063 + 18 -7.153308038 0.284949373 -0.289930394 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + 16 0.000000 + 17 0.000000 + 18 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 3 16 + 9 c2-hc 3 17 + 10 c2-hc 3 18 + 11 c2-c2 8 9 + 12 c2-c_1 9 10 + 13 c2-hc 9 13 + 14 c2-hc 9 14 + 15 c_1-o_1 10 11 + 16 c_1-o 10 12 + 17 o-ho 12 15 + +Angles + + 1 c2-n-hn 2 1 4 + 2 c2-n-hn 2 1 5 + 3 c2-n-c_1 2 1 10 + 4 hn-n-hn 4 1 5 + 5 hn-n-c_1 4 1 10 + 6 hn-n-c_1 5 1 10 + 7 n-c2-c2 1 2 3 + 8 n-c2-hc 1 2 6 + 9 n-c2-hc 1 2 7 + 10 c2-c2-hc 3 2 6 + 11 c2-c2-hc 3 2 7 + 12 hc-c2-hc 6 2 7 + 13 c2-c2-c2 2 3 16 + 14 c2-c2-hc 2 3 17 + 15 c2-c2-hc 2 3 18 + 16 c2-c2-hc 16 3 17 + 17 c2-c2-hc 16 3 18 + 18 hc-c2-hc 17 3 18 + 19 c2-c2-c_1 8 9 10 + 20 c2-c2-hc 8 9 13 + 21 c2-c2-hc 8 9 14 + 22 hc-c2-c_1 13 9 10 + 23 hc-c2-c_1 14 9 10 + 24 hc-c2-hc 13 9 14 + 25 c2-c_1-o_1 9 10 11 + 26 c2-c_1-o 9 10 12 + 27 n-c_1-c2 1 10 9 + 28 o_1-c_1-o 11 10 12 + 29 n-c_1-o_1 1 10 11 + 30 n-c_1-o 1 10 12 + 31 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 n-c2-c2-c2 1 2 3 16 + 20 n-c2-c2-hc 1 2 3 17 + 21 n-c2-c2-hc 1 2 3 18 + 22 c2-c2-c2-hc 16 3 2 6 + 23 hc-c2-c2-hc 6 2 3 17 + 24 hc-c2-c2-hc 6 2 3 18 + 25 c2-c2-c2-hc 16 3 2 7 + 26 hc-c2-c2-hc 7 2 3 17 + 27 hc-c2-c2-hc 7 2 3 18 + 28 c2-c2-c_1-o_1 8 9 10 11 + 29 c2-c2-c_1-o 8 9 10 12 + 30 c2-c2-c_1-n 8 9 10 1 + 31 hc-c2-c_1-o_1 13 9 10 11 + 32 hc-c2-c_1-o 13 9 10 12 + 33 hc-c2-c_1-n 13 9 10 1 + 34 hc-c2-c_1-o_1 14 9 10 11 + 35 hc-c2-c_1-o 14 9 10 12 + 36 hc-c2-c_1-n 14 9 10 1 + 37 c2-c_1-o-ho 9 10 12 15 + 38 o_1-c_1-o-ho 11 10 12 15 + 39 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.data_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.data_template deleted file mode 100644 index ec3f109d7b..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.data_template +++ /dev/null @@ -1,160 +0,0 @@ -this is a molecule template for: initial nylon crosslink, pre-reacting - -18 atoms -16 bonds -25 angles -23 dihedrals -14 impropers - -Types - -1 7 -2 1 -3 1 -4 8 -5 8 -6 4 -7 4 -8 1 -9 1 -10 2 -11 6 -12 3 -13 4 -14 4 -15 5 -16 1 -17 4 -18 4 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 -16 0.000000 -17 0.000000 -18 0.000000 - -Coords - -1 -4.922858 -0.946982 1.146055 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 -16 -3.964987 2.900602 -1.551341 -17 -4.460694 2.836102 0.668882 -18 -4.828494 3.219656 -0.122111 - -Bonds - -1 14 1 2 -2 10 1 4 -3 10 1 5 -4 2 2 3 -5 1 2 6 -6 1 2 7 -7 2 3 16 -8 1 3 17 -9 1 3 18 -10 2 8 9 -11 4 9 10 -12 1 9 13 -13 1 9 14 -14 5 10 11 -15 3 10 12 -16 6 12 15 - -Angles - -1 15 2 1 4 -2 15 2 1 5 -3 16 4 1 5 -4 28 1 2 3 -5 14 1 2 6 -6 14 1 2 7 -7 2 3 2 6 -8 2 3 2 7 -9 1 6 2 7 -10 3 2 3 16 -11 2 2 3 17 -12 2 2 3 18 -13 2 16 3 17 -14 2 16 3 18 -15 1 17 3 18 -16 8 8 9 10 -17 2 8 9 13 -18 2 8 9 14 -19 23 13 9 10 -20 23 14 9 10 -21 1 13 9 14 -22 6 9 10 11 -23 4 9 10 12 -24 25 11 10 12 -25 7 10 12 15 - -Dihedrals - -1 34 4 1 2 3 -2 35 4 1 2 6 -3 35 4 1 2 7 -4 34 5 1 2 3 -5 35 5 1 2 6 -6 35 5 1 2 7 -7 36 1 2 3 16 -8 12 1 2 3 17 -9 12 1 2 3 18 -10 4 16 3 2 6 -11 2 6 2 3 17 -12 2 6 2 3 18 -13 4 16 3 2 7 -14 2 7 2 3 17 -15 2 7 2 3 18 -16 10 8 9 10 11 -17 8 8 9 10 12 -18 11 13 9 10 11 -19 9 13 9 10 12 -20 11 14 9 10 11 -21 9 14 9 10 12 -22 6 9 10 12 15 -23 7 11 10 12 15 - -Impropers - -1 6 2 1 4 5 -2 11 9 10 11 12 -3 1 1 2 3 6 -4 1 1 2 3 7 -5 1 1 2 6 7 -6 1 3 2 6 7 -7 1 2 3 16 17 -8 1 2 3 16 18 -9 1 2 3 17 18 -10 1 16 3 17 18 -11 1 8 9 13 10 -12 1 8 9 14 10 -13 1 8 9 13 14 -14 1 13 9 14 10 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.molecule_template new file mode 100644 index 0000000000..7de7512f1c --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_unreacted.molecule_template @@ -0,0 +1,169 @@ +this is a molecule template for: initial nylon crosslink, pre-reacting + + 18 atoms + 16 bonds + 25 angles + 23 dihedrals + 2 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + 16 -3.964987378 2.900602044 -1.551341170 + 17 -4.460693773 2.836101897 0.668881952 + 18 -4.828494000 3.219655862 -0.122111278 + +Types + + 1 na + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + 16 c2 + 17 hc + 18 hc + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + 16 0.000000 + 17 0.000000 + 18 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + +Bonds + + 1 na-c2 1 2 + 2 na-hn 1 4 + 3 na-hn 1 5 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 c2-c2 3 16 + 8 c2-hc 3 17 + 9 c2-hc 3 18 + 10 c2-c2 8 9 + 11 c2-c_1 9 10 + 12 c2-hc 9 13 + 13 c2-hc 9 14 + 14 c_1-o_1 10 11 + 15 c_1-o 10 12 + 16 o-ho 12 15 + +Angles + + 1 c2-na-hn 2 1 4 + 2 c2-na-hn 2 1 5 + 3 hn-na-hn 4 1 5 + 4 na-c2-c2 1 2 3 + 5 na-c2-hc 1 2 6 + 6 na-c2-hc 1 2 7 + 7 c2-c2-hc 3 2 6 + 8 c2-c2-hc 3 2 7 + 9 hc-c2-hc 6 2 7 + 10 c2-c2-c2 2 3 16 + 11 c2-c2-hc 2 3 17 + 12 c2-c2-hc 2 3 18 + 13 c2-c2-hc 16 3 17 + 14 c2-c2-hc 16 3 18 + 15 hc-c2-hc 17 3 18 + 16 c2-c2-c_1 8 9 10 + 17 c2-c2-hc 8 9 13 + 18 c2-c2-hc 8 9 14 + 19 hc-c2-c_1 13 9 10 + 20 hc-c2-c_1 14 9 10 + 21 hc-c2-hc 13 9 14 + 22 c2-c_1-o_1 9 10 11 + 23 c2-c_1-o 9 10 12 + 24 o_1-c_1-o 11 10 12 + 25 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-na-c2-c2 4 1 2 3 + 2 hn-na-c2-hc 4 1 2 6 + 3 hn-na-c2-hc 4 1 2 7 + 4 hn-na-c2-c2 5 1 2 3 + 5 hn-na-c2-hc 5 1 2 6 + 6 hn-na-c2-hc 5 1 2 7 + 7 na-c2-c2-c2 1 2 3 16 + 8 na-c2-c2-hc 1 2 3 17 + 9 na-c2-c2-hc 1 2 3 18 + 10 c2-c2-c2-hc 16 3 2 6 + 11 hc-c2-c2-hc 6 2 3 17 + 12 hc-c2-c2-hc 6 2 3 18 + 13 c2-c2-c2-hc 16 3 2 7 + 14 hc-c2-c2-hc 7 2 3 17 + 15 hc-c2-c2-hc 7 2 3 18 + 16 c2-c2-c_1-o_1 8 9 10 11 + 17 c2-c2-c_1-o 8 9 10 12 + 18 hc-c2-c_1-o_1 13 9 10 11 + 19 hc-c2-c_1-o 13 9 10 12 + 20 hc-c2-c_1-o_1 14 9 10 11 + 21 hc-c2-c_1-o 14 9 10 12 + 22 c2-c_1-o-ho 9 10 12 15 + 23 o_1-c_1-o-ho 11 10 12 15 + +Impropers + + 1 c2-na-hn-hn 2 1 4 5 + 2 c2-c_1-o_1-o 9 10 11 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.data_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.data_template deleted file mode 100644 index 7853634646..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.data_template +++ /dev/null @@ -1,131 +0,0 @@ -this is a molecule template for: water condensation, post-reacting - -15 atoms -13 bonds -19 angles -16 dihedrals -10 impropers - -Types - -1 9 -2 1 -3 1 -4 10 -5 8 -6 4 -7 4 -8 1 -9 1 -10 2 -11 6 -12 11 -13 4 -14 4 -15 10 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.410000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 -0.820000 -13 0.000000 -14 0.000000 -15 0.410000 - -Coords - -1 -4.856280 -1.050468 1.432625 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 - -Bonds - -1 11 1 2 -2 12 1 5 -3 13 1 10 -4 2 2 3 -5 1 2 6 -6 1 2 7 -7 15 4 12 -8 2 8 9 -9 4 9 10 -10 1 9 13 -11 1 9 14 -12 5 10 11 -13 15 15 12 - -Angles - -1 17 2 1 5 -2 18 2 1 10 -3 20 5 1 10 -4 21 1 2 3 -5 22 1 2 6 -6 22 1 2 7 -7 2 3 2 6 -8 2 3 2 7 -9 1 6 2 7 -10 8 8 9 10 -11 2 8 9 13 -12 2 8 9 14 -13 23 13 9 10 -14 23 14 9 10 -15 1 13 9 14 -16 6 9 10 11 -17 24 1 10 9 -18 26 1 10 11 -19 29 15 12 4 - -Dihedrals - -1 19 5 1 2 3 -2 20 5 1 2 6 -3 20 5 1 2 7 -4 21 10 1 2 3 -5 22 10 1 2 6 -6 22 10 1 2 7 -7 23 2 1 10 9 -8 24 2 1 10 11 -9 26 5 1 10 9 -10 27 5 1 10 11 -11 10 8 9 10 11 -12 31 8 9 10 1 -13 11 13 9 10 11 -14 32 13 9 10 1 -15 11 14 9 10 11 -16 32 14 9 10 1 - -Impropers - -1 12 2 1 5 10 -2 13 1 10 9 11 -3 1 1 2 3 6 -4 1 1 2 3 7 -5 1 1 2 6 7 -6 1 3 2 6 7 -7 1 8 9 13 10 -8 1 8 9 14 10 -9 1 8 9 13 14 -10 1 13 9 14 10 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template new file mode 100644 index 0000000000..2e91261468 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template @@ -0,0 +1,141 @@ +this is a molecule template for: water condensation, post-reacting + + 15 atoms + 13 bonds + 19 angles + 16 dihedrals + 2 impropers + +Coords + + 1 -4.856280281 -1.050467974 1.432625159 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hw + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o* + 13 hc + 14 hc + 15 hw + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.410000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 -0.820000 + 13 0.000000 + 14 0.000000 + 15 0.410000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 5 + 3 n-c_1 1 10 + 4 c2-c2 2 3 + 5 c2-hc 2 6 + 6 c2-hc 2 7 + 7 hw-o* 4 12 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 hw-o* 15 12 + +Angles + + 1 c2-n-hn 2 1 5 + 2 c2-n-c_1 2 1 10 + 3 hn-n-c_1 5 1 10 + 4 n-c2-c2 1 2 3 + 5 n-c2-hc 1 2 6 + 6 n-c2-hc 1 2 7 + 7 c2-c2-hc 3 2 6 + 8 c2-c2-hc 3 2 7 + 9 hc-c2-hc 6 2 7 + 10 c2-c2-c_1 8 9 10 + 11 c2-c2-hc 8 9 13 + 12 c2-c2-hc 8 9 14 + 13 hc-c2-c_1 13 9 10 + 14 hc-c2-c_1 14 9 10 + 15 hc-c2-hc 13 9 14 + 16 c2-c_1-o_1 9 10 11 + 17 n-c_1-c2 1 10 9 + 18 n-c_1-o_1 1 10 11 + 19 hw-o*-hw 15 12 4 + +Dihedrals + + 1 hn-n-c2-c2 5 1 2 3 + 2 hn-n-c2-hc 5 1 2 6 + 3 hn-n-c2-hc 5 1 2 7 + 4 c_1-n-c2-c2 10 1 2 3 + 5 c_1-n-c2-hc 10 1 2 6 + 6 c_1-n-c2-hc 10 1 2 7 + 7 c2-n-c_1-c2 2 1 10 9 + 8 c2-n-c_1-o_1 2 1 10 11 + 9 hn-n-c_1-c2 5 1 10 9 + 10 hn-n-c_1-o_1 5 1 10 11 + 11 c2-c2-c_1-o_1 8 9 10 11 + 12 c2-c2-c_1-n 8 9 10 1 + 13 hc-c2-c_1-o_1 13 9 10 11 + 14 hc-c2-c_1-n 13 9 10 1 + 15 hc-c2-c_1-o_1 14 9 10 11 + 16 hc-c2-c_1-n 14 9 10 1 + +Impropers + + 1 c2-n-hn-c_1 2 1 5 10 + 2 n-c_1-c2-o_1 1 10 9 11 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.data_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.data_template deleted file mode 100644 index 847f0622e5..0000000000 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.data_template +++ /dev/null @@ -1,158 +0,0 @@ -this is a molecule template for: water condensation, pre-reacting - -15 atoms -14 bonds -25 angles -30 dihedrals -16 impropers - -Types - -1 9 -2 1 -3 1 -4 8 -5 8 -6 4 -7 4 -8 1 -9 1 -10 2 -11 6 -12 3 -13 4 -14 4 -15 5 - -Charges - -1 -0.300000 -2 0.000000 -3 0.000000 -4 0.000000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.300000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 0.000000 - -Coords - -1 -4.922858 -0.946982 1.146055 -2 -5.047195 -0.935267 -0.358173 -3 -6.526281 -0.755366 -0.743523 -4 -5.282604 0.020447 1.552710 -5 -3.860697 -1.095850 1.428305 -6 -4.662382 -1.920900 -0.781524 -7 -4.433977 -0.072765 -0.784071 -8 -5.506279 0.202610 4.825816 -9 -4.449177 -0.844592 4.423366 -10 -4.103916 -0.749629 2.925195 -11 -3.376249 -1.886171 2.245643 -12 -4.493235 0.477214 2.137199 -13 -4.849053 -1.888877 4.663994 -14 -3.491823 -0.662913 5.018510 -15 -5.020777 1.189745 2.805427 - -Bonds - -1 11 1 2 -2 12 1 4 -3 12 1 5 -4 13 1 10 -5 2 2 3 -6 1 2 6 -7 1 2 7 -8 2 8 9 -9 4 9 10 -10 1 9 13 -11 1 9 14 -12 5 10 11 -13 3 10 12 -14 6 12 15 - -Angles - -1 17 2 1 4 -2 17 2 1 5 -3 18 2 1 10 -4 19 4 1 5 -5 20 4 1 10 -6 20 5 1 10 -7 21 1 2 3 -8 22 1 2 6 -9 22 1 2 7 -10 2 3 2 6 -11 2 3 2 7 -12 1 6 2 7 -13 8 8 9 10 -14 2 8 9 13 -15 2 8 9 14 -16 23 13 9 10 -17 23 14 9 10 -18 1 13 9 14 -19 6 9 10 11 -20 4 9 10 12 -21 24 1 10 9 -22 25 11 10 12 -23 26 1 10 11 -24 27 1 10 12 -25 7 10 12 15 - -Dihedrals - -1 19 4 1 2 3 -2 20 4 1 2 6 -3 20 4 1 2 7 -4 19 5 1 2 3 -5 20 5 1 2 6 -6 20 5 1 2 7 -7 21 10 1 2 3 -8 22 10 1 2 6 -9 22 10 1 2 7 -10 23 2 1 10 9 -11 24 2 1 10 11 -12 25 2 1 10 12 -13 26 4 1 10 9 -14 27 4 1 10 11 -15 28 4 1 10 12 -16 26 5 1 10 9 -17 27 5 1 10 11 -18 28 5 1 10 12 -19 10 8 9 10 11 -20 8 8 9 10 12 -21 31 8 9 10 1 -22 11 13 9 10 11 -23 9 13 9 10 12 -24 32 13 9 10 1 -25 11 14 9 10 11 -26 9 14 9 10 12 -27 32 14 9 10 1 -28 6 9 10 12 15 -29 7 11 10 12 15 -30 33 1 10 12 15 - -Impropers - -1 1 2 1 4 5 -2 1 2 1 4 10 -3 1 2 1 5 10 -4 1 4 1 5 10 -5 1 1 2 3 6 -6 1 1 2 3 7 -7 1 1 2 6 7 -8 1 3 2 6 7 -9 1 8 9 13 10 -10 1 8 9 14 10 -11 1 8 9 13 14 -12 1 13 9 14 10 -13 1 9 10 11 12 -14 1 1 10 9 11 -15 1 1 10 9 12 -16 1 1 10 11 12 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.molecule_template new file mode 100644 index 0000000000..86a772634d --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_unreacted.molecule_template @@ -0,0 +1,157 @@ +this is a molecule template for: water condensation, pre-reacting + + 15 atoms + 14 bonds + 25 angles + 30 dihedrals + 0 impropers + +Coords + + 1 -4.922858499 -0.946981747 1.146055346 + 2 -5.047194816 -0.935266843 -0.358172771 + 3 -6.526281447 -0.755365854 -0.743523227 + 4 -5.282604074 0.020446894 1.552710361 + 5 -3.860696509 -1.095850190 1.428304925 + 6 -4.662381862 -1.920899862 -0.781524026 + 7 -4.433976540 -0.072765142 -0.784070641 + 8 -5.506279186 0.202610302 4.825815562 + 9 -4.449176624 -0.844592213 4.423366146 + 10 -4.103915981 -0.749628655 2.925195217 + 11 -3.376248536 -1.886171498 2.245643443 + 12 -4.493235430 0.477213651 2.137199034 + 13 -4.849052953 -1.888876753 4.663993750 + 14 -3.491822950 -0.662913310 5.018510248 + 15 -5.020776528 1.189745133 2.805427194 + +Types + + 1 n + 2 c2 + 3 c2 + 4 hn + 5 hn + 6 hc + 7 hc + 8 c2 + 9 c2 + 10 c_1 + 11 o_1 + 12 o + 13 hc + 14 hc + 15 ho + +Charges + + 1 -0.300000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.300000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + +Bonds + + 1 n-c2 1 2 + 2 n-hn 1 4 + 3 n-hn 1 5 + 4 n-c_1 1 10 + 5 c2-c2 2 3 + 6 c2-hc 2 6 + 7 c2-hc 2 7 + 8 c2-c2 8 9 + 9 c2-c_1 9 10 + 10 c2-hc 9 13 + 11 c2-hc 9 14 + 12 c_1-o_1 10 11 + 13 c_1-o 10 12 + 14 o-ho 12 15 + +Angles + + 1 c2-n-hn 2 1 4 + 2 c2-n-hn 2 1 5 + 3 c2-n-c_1 2 1 10 + 4 hn-n-hn 4 1 5 + 5 hn-n-c_1 4 1 10 + 6 hn-n-c_1 5 1 10 + 7 n-c2-c2 1 2 3 + 8 n-c2-hc 1 2 6 + 9 n-c2-hc 1 2 7 + 10 c2-c2-hc 3 2 6 + 11 c2-c2-hc 3 2 7 + 12 hc-c2-hc 6 2 7 + 13 c2-c2-c_1 8 9 10 + 14 c2-c2-hc 8 9 13 + 15 c2-c2-hc 8 9 14 + 16 hc-c2-c_1 13 9 10 + 17 hc-c2-c_1 14 9 10 + 18 hc-c2-hc 13 9 14 + 19 c2-c_1-o_1 9 10 11 + 20 c2-c_1-o 9 10 12 + 21 n-c_1-c2 1 10 9 + 22 o_1-c_1-o 11 10 12 + 23 n-c_1-o_1 1 10 11 + 24 n-c_1-o 1 10 12 + 25 c_1-o-ho 10 12 15 + +Dihedrals + + 1 hn-n-c2-c2 4 1 2 3 + 2 hn-n-c2-hc 4 1 2 6 + 3 hn-n-c2-hc 4 1 2 7 + 4 hn-n-c2-c2 5 1 2 3 + 5 hn-n-c2-hc 5 1 2 6 + 6 hn-n-c2-hc 5 1 2 7 + 7 c_1-n-c2-c2 10 1 2 3 + 8 c_1-n-c2-hc 10 1 2 6 + 9 c_1-n-c2-hc 10 1 2 7 + 10 c2-n-c_1-c2 2 1 10 9 + 11 c2-n-c_1-o_1 2 1 10 11 + 12 c2-n-c_1-o 2 1 10 12 + 13 hn-n-c_1-c2 4 1 10 9 + 14 hn-n-c_1-o_1 4 1 10 11 + 15 hn-n-c_1-o 4 1 10 12 + 16 hn-n-c_1-c2 5 1 10 9 + 17 hn-n-c_1-o_1 5 1 10 11 + 18 hn-n-c_1-o 5 1 10 12 + 19 c2-c2-c_1-o_1 8 9 10 11 + 20 c2-c2-c_1-o 8 9 10 12 + 21 c2-c2-c_1-n 8 9 10 1 + 22 hc-c2-c_1-o_1 13 9 10 11 + 23 hc-c2-c_1-o 13 9 10 12 + 24 hc-c2-c_1-n 13 9 10 1 + 25 hc-c2-c_1-o_1 14 9 10 11 + 26 hc-c2-c_1-o 14 9 10 12 + 27 hc-c2-c_1-n 14 9 10 1 + 28 c2-c_1-o-ho 9 10 12 15 + 29 o_1-c_1-o-ho 11 10 12 15 + 30 n-c_1-o-ho 1 10 12 15 diff --git a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data index 8466e68ea5..ee8e397956 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data +++ b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data @@ -10,16 +10,130 @@ this is LAMMPS data file containing two nylon monomers 36 dihedral types 44 impropers 13 improper types -5 extra bond per atom -15 extra angle per atom -15 extra dihedral per atom -25 extra improper per atom -25 extra special per atom -25 25 xlo xhi -25 25 ylo yhi -25 25 zlo zhi +Atom Type Labels + +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n +10 hw +11 o* + +Bond Type Labels + +1 c2-hc +2 c2-c2 +3 c_1-o +4 c2-c_1 +5 c_1-o_1 +6 o-ho +7 c2-c2-repeat +8 c2-hc-repeat +9 na-c2 +10 na-hn +11 n-c2 +12 n-hn +13 n-c_1 +14 c2-na +15 hw-o* + +Angle Type Labels + +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-hc-repeat +11 c2-c2-c2-repeat +12 hc-c2-hc-repeat +13 c2-c2-na +14 na-c2-hc +15 c2-na-hn +16 hn-na-hn +17 c2-n-hn +18 c2-n-c_1 +19 hn-n-hn +20 hn-n-c_1 +21 n-c2-c2 +22 n-c2-hc +23 hc-c2-c_1 +24 n-c_1-c2 +25 o_1-c_1-o +26 n-c_1-o_1 +27 n-c_1-o +28 na-c2-c2 +29 hw-o*-hw + +Dihedral Type Labels + +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o +10 c2-c2-c_1-o_1 +11 hc-c2-c_1-o_1 +12 na-c2-c2-hc +13 hc-c2-c2-hc-repeat +14 c2-c2-c2-na +15 c2-c2-c2-hc-repeat +16 c2-c2-c2-c2-repeat +17 c2-c2-na-hn +18 hn-na-c2-hc +19 hn-n-c2-c2 +20 hn-n-c2-hc +21 c_1-n-c2-c2 +22 c_1-n-c2-hc +23 c2-n-c_1-c2 +24 c2-n-c_1-o_1 +25 c2-n-c_1-o +26 hn-n-c_1-c2 +27 hn-n-c_1-o_1 +28 hn-n-c_1-o +29 n-c2-c2-c2 +30 n-c2-c2-hc +31 c2-c2-c_1-n +32 hc-c2-c_1-n +33 n-c_1-o-ho +34 hn-na-c2-c2 +35 hc-c2-na-hn +36 na-c2-c2-c2 + +Improper Type Labels + +1 c2-c_1-o-o_1 +2 c2-na-hn-hn +3 c2-c_1-o_1-o +4 c2-n-hn-c_1 +5 zero5 +6 zero6 +7 zero7 +8 zero8 +9 zero9 +10 zero10 +11 zero11 +12 zero12 +13 n-c_1-c2-o_1 + Masses 1 12.0112 @@ -94,7 +208,7 @@ Angle Coeffs # class2 24 116.926 39.4193 -10.9945 -8.7733 25 118.986 98.6813 -22.2485 10.3673 26 125.542 92.572 -34.48 -11.1871 -27 0 0 0 0 +27 125.542 92.572 -34.48 -11.1871 28 111.91 60.7147 -13.3366 -13.0785 29 103.7 49.84 -11.6 -8 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_reacted.data_template b/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_reacted.data_template deleted file mode 100644 index c4fa646e9f..0000000000 --- a/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_reacted.data_template +++ /dev/null @@ -1,312 +0,0 @@ -2styrene_reacted - -32 atoms -33 bonds -54 angles -79 dihedrals -22 impropers - -Types - -1 1 -2 2 -3 1 -4 5 -5 1 -6 2 -7 1 -8 2 -9 1 -10 2 -11 1 -12 2 -13 2 -14 6 -15 2 -16 2 -17 1 -18 2 -19 1 -20 5 -21 1 -22 2 -23 1 -24 2 -25 1 -26 2 -27 1 -28 2 -29 2 -30 6 -31 2 -32 2 - -Charges - -1 -0.129000 -2 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cp-cp-cp-hc 17 27 25 26 + 79 hc-cp-cp-hc 26 25 27 28 + +Impropers + + 1 cp-cp-cp-hc 3 1 11 2 + 2 cp-cp-cp-c1 1 3 5 4 + 3 cp-cp-cp-hc 3 5 7 6 + 4 cp-cp-cp-hc 5 7 9 8 + 5 cp-cp-cp-hc 7 9 11 10 + 6 cp-cp-cp-hc 1 11 9 12 + 7 hc-c2-hc-c1 15 14 16 4 + 8 cp-cp-cp-hc 19 17 27 18 + 9 cp-cp-cp-c1 17 19 21 20 + 10 cp-c1-hc-c2 19 20 29 30 + 11 cp-cp-cp-hc 19 21 23 22 + 12 cp-cp-cp-hc 21 23 25 24 + 13 cp-cp-cp-hc 23 25 27 26 + 14 cp-cp-cp-hc 17 27 25 28 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_unreacted.data_template b/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_unreacted.data_template deleted file mode 100644 index fc0a893191..0000000000 --- a/examples/PACKAGES/reaction/tiny_polystyrene/2styrene_unreacted.data_template +++ /dev/null @@ -1,284 +0,0 @@ -2styrene_unreacted - -32 atoms -32 bonds -48 angles -64 dihedrals -16 impropers - -Types - -1 1 -2 2 -3 1 -4 3 -5 1 -6 2 -7 1 -8 2 -9 1 -10 2 -11 1 -12 2 -13 2 -14 4 -15 2 -16 2 -17 1 -18 2 -19 1 -20 3 -21 1 -22 2 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20 + 51 cp-c1-c2-c1 19 20 44 34 + 52 cp-c1-c2-hc 19 20 44 45 + 53 cp-c1-c2-hc 19 20 44 46 + 54 hc-c1-c2-c1 29 20 44 34 + 55 hc-c1-c2-hc 29 20 44 45 + 56 hc-c1-c2-hc 29 20 44 46 + 57 c2-c1-c2-c1 30 20 44 34 + 58 c2-c1-c2-hc 30 20 44 45 + 59 c2-c1-c2-hc 30 20 44 46 + 60 cp-cp-cp-hc 19 21 23 24 + 61 cp-cp-cp-cp 19 21 23 25 + 62 hc-cp-cp-hc 22 21 23 24 + 63 cp-cp-cp-hc 25 23 21 22 + 64 cp-cp-cp-hc 21 23 25 26 + 65 cp-cp-cp-cp 21 23 25 27 + 66 hc-cp-cp-hc 24 23 25 26 + 67 cp-cp-cp-hc 27 25 23 24 + 68 cp-cp-cp-cp 23 25 27 17 + 69 cp-cp-cp-hc 23 25 27 28 + 70 cp-cp-cp-hc 17 27 25 26 + 71 hc-cp-cp-hc 26 25 27 28 + 72 hc-cp-cp-c1 32 31 33 34 + 73 cp-cp-cp-hc 35 33 31 32 + 74 cp-cp-cp-c1 41 31 33 34 + 75 cp-cp-cp-cp 41 31 33 35 + 76 cp-cp-cp-hc 39 41 31 32 + 77 hc-cp-cp-hc 32 31 41 42 + 78 cp-cp-cp-cp 33 31 41 39 + 79 cp-cp-cp-hc 33 31 41 42 + 80 cp-cp-c1-hc 31 33 34 43 + 81 cp-cp-c1-c2 31 33 34 44 + 82 cp-cp-c1-hc 35 33 34 43 + 83 cp-cp-c1-c2 35 33 34 44 + 84 cp-cp-cp-hc 31 33 35 36 + 85 cp-cp-cp-cp 31 33 35 37 + 86 hc-cp-cp-c1 36 35 33 34 + 87 cp-cp-cp-c1 37 35 33 34 + 88 cp-c1-c2-c1 33 34 44 20 + 89 cp-c1-c2-hc 33 34 44 45 + 90 cp-c1-c2-hc 33 34 44 46 + 91 hc-c1-c2-c1 43 34 44 20 + 92 hc-c1-c2-hc 43 34 44 45 + 93 hc-c1-c2-hc 43 34 44 46 + 94 cp-cp-cp-hc 33 35 37 38 + 95 cp-cp-cp-cp 33 35 37 39 + 96 hc-cp-cp-hc 36 35 37 38 + 97 cp-cp-cp-hc 39 37 35 36 + 98 cp-cp-cp-hc 35 37 39 40 + 99 cp-cp-cp-cp 35 37 39 41 + 100 hc-cp-cp-hc 38 37 39 40 + 101 cp-cp-cp-hc 41 39 37 38 + 102 cp-cp-cp-cp 37 39 41 31 + 103 cp-cp-cp-hc 37 39 41 42 + 104 cp-cp-cp-hc 31 41 39 40 + 105 hc-cp-cp-hc 40 39 41 42 + +Impropers + + 1 cp-cp-cp-hc 3 1 11 2 + 2 cp-cp-cp-c=1 1 3 5 4 + 3 cp-c=1-hc-c= 3 4 13 14 + 4 cp-cp-cp-hc 3 5 7 6 + 5 cp-cp-cp-hc 5 7 9 8 + 6 cp-cp-cp-hc 7 9 11 10 + 7 cp-cp-cp-hc 1 11 9 12 + 8 hc-c=-hc-c=1 15 14 16 4 + 9 cp-cp-cp-hc 19 17 27 18 + 10 cp-cp-cp-c1 17 19 21 20 + 11 cp-cp-cp-hc 19 21 23 22 + 12 cp-cp-cp-hc 21 23 25 24 + 13 cp-cp-cp-hc 23 25 27 26 + 14 cp-cp-cp-hc 17 27 25 28 + 15 cp-cp-cp-hc 33 31 41 32 + 16 cp-cp-cp-c1 31 33 35 34 + 17 cp-c1-hc-c2 33 34 43 44 + 18 cp-cp-cp-hc 33 35 37 36 + 19 cp-cp-cp-hc 35 37 39 38 + 20 cp-cp-cp-hc 37 39 41 40 + 21 cp-cp-cp-hc 31 41 39 42 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index a711f3eaa9..ab9c012905 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -1,5 +1,5 @@ # 20 styrene molecules -# three reactions defined +# three reactions defined units real @@ -11,9 +11,9 @@ kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 -angle_style class2 +angle_style class2 -bond_style class2 +bond_style class2 dihedral_style class2 @@ -28,12 +28,12 @@ read_data tiny_polystyrene.data & extra/improper/per/atom 25 & extra/special/per/atom 25 -molecule mol1 2styrene_unreacted.data_template -molecule mol2 2styrene_reacted.data_template -molecule mol3 chain_plus_styrene_unreacted.data_template -molecule mol4 chain_plus_styrene_reacted.data_template -molecule mol5 chain_chain_unreacted.data_template -molecule mol6 chain_chain_reacted.data_template +molecule mol1 2styrene_unreacted.molecule_template +molecule mol2 2styrene_reacted.molecule_template +molecule mol3 chain_plus_styrene_unreacted.molecule_template +molecule mol4 chain_plus_styrene_reacted.molecule_template +molecule mol5 chain_chain_unreacted.molecule_template +molecule mol6 chain_chain_reacted.molecule_template thermo 100 @@ -53,4 +53,4 @@ thermo_style custom step temp press density f_rxn1[1] f_rxn1[2] f_rxn1[3] run 10000 # write_restart restart_longrun nofix -# write_data restart_longrun.data +# write_data restart_longrun.data diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 deleted file mode 100644 index 274c72ece9..0000000000 --- a/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.1 +++ /dev/null @@ -1,245 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 320 atoms - reading velocities ... - 320 velocities - scanning bonds ... - 8 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 22 = max dihedrals/atom - scanning impropers ... - 26 = max impropers/atom - reading bonds ... - 320 bonds - reading angles ... - 480 angles - reading dihedrals ... - 640 dihedrals - reading impropers ... - 160 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 3 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 39 = max # of special neighbors - special bonds CPU = 0.000929056 secs - read_data CPU = 0.00930568 secs -Read molecule mol1: - 32 atoms with max type 4 - 32 bonds with max type 6 - 48 angles with max type 8 - 64 dihedrals with max type 9 - 16 impropers with max type 4 -Read molecule mol2: - 32 atoms with max type 6 - 33 bonds with max type 10 - 54 angles with max type 16 - 79 dihedrals with max type 19 - 22 impropers with max type 7 -Read molecule mol3: - 46 atoms with max type 6 - 47 bonds with max type 10 - 75 angles with max type 16 - 105 dihedrals with max type 19 - 29 impropers with max type 7 -Read molecule mol4: - 46 atoms with max type 6 - 48 bonds with max type 13 - 81 angles with max type 22 - 121 dihedrals with max type 36 - 35 impropers with max type 9 -Read molecule mol5: - 50 atoms with max type 6 - 51 bonds with max type 10 - 84 angles with max type 16 - 118 dihedrals with max type 19 - 36 impropers with max type 7 -Read molecule mol6: - 50 atoms with max type 6 - 52 bonds with max type 10 - 90 angles with max type 16 - 135 dihedrals with max type 19 - 42 impropers with max type 5 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304) - using 12-bit tables for long-range coulomb (../kspace.cpp:323) - G vector (1/distance) = 0.255611 - grid = 6 6 6 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00974692 - estimated relative force accuracy = 2.93525e-05 - using double precision FFTs - 3d grid and FFT values/proc = 1331 216 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 4 4 4 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 31.14 | 31.14 | 31.14 Mbytes -Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] - 0 320.13638 -376.0844 0.76796752 0 0 0 - 100 520.00782 3952.7008 0.76796752 8 0 0 - 200 499.9174 2360.8219 0.76796752 8 3 1 - 300 583.93895 2453.7374 0.76796752 8 3 2 - 400 560.65536 -2243.3464 0.76796752 8 3 3 - 500 556.27995 3598.7044 0.76796752 8 3 3 - 600 570.8397 -3340.1826 0.76796752 8 4 4 - 700 456.89894 -1087.8081 0.76796752 8 4 4 - 800 572.91817 -776.19188 0.76796752 8 4 4 - 900 530.13621 -246734.46 0.76796752 8 4 5 - 1000 542.34698 1044.0793 0.76796752 8 4 5 - 1100 562.86339 1207.1715 0.76796752 8 4 5 - 1200 520.1559 2725.6523 0.76796752 8 4 5 - 1300 534.01667 951.0972 0.76796752 8 4 5 - 1400 478.68681 1184.9224 0.76796752 8 4 5 - 1500 509.05445 2020.5224 0.76796752 8 4 5 - 1600 549.5382 810.17577 0.76796752 8 4 5 - 1700 549.46882 -6349.7751 0.76796752 8 4 5 - 1800 496.77334 3953.1043 0.76796752 8 4 5 - 1900 522.28719 -2271.7599 0.76796752 8 4 6 - 2000 569.95975 5633.4352 0.76796752 8 4 6 - 2100 590.8418 2355.8447 0.76796752 8 4 6 - 2200 537.64787 6459.6743 0.76796752 8 4 6 - 2300 548.38487 -1566.3528 0.76796752 8 4 6 - 2400 533.50353 6755.664 0.76796752 8 4 6 - 2500 512.57053 325.30968 0.76796752 8 4 6 - 2600 498.4597 -2468.1165 0.76796752 8 4 6 - 2700 559.03937 2428.3446 0.76796752 8 4 6 - 2800 585.85721 -2896.3607 0.76796752 8 4 6 - 2900 523.18635 1391.254 0.76796752 8 4 6 - 3000 524.62076 375.02973 0.76796752 8 4 6 - 3100 534.65688 -1522.7879 0.76796752 8 4 6 - 3200 499.42665 3725.5476 0.76796752 8 4 6 - 3300 514.36972 1725.8329 0.76796752 8 4 6 - 3400 482.52662 4648.5013 0.76796752 8 4 6 - 3500 495.36836 967.3482 0.76796752 8 4 6 - 3600 583.28736 745.21794 0.76796752 8 4 6 - 3700 531.99717 -804.39572 0.76796752 8 4 6 - 3800 555.08359 -2381.363 0.76796752 8 4 6 - 3900 520.1818 -547.34169 0.76796752 8 4 6 - 4000 444.38804 -2488.7881 0.76796752 8 4 6 - 4100 518.65622 -3135.9573 0.76796752 8 4 6 - 4200 484.15227 -1040.2447 0.76796752 8 4 6 - 4300 514.58006 550.14626 0.76796752 8 4 6 - 4400 579.81405 -849.81454 0.76796752 8 4 6 - 4500 522.8698 5222.654 0.76796752 8 4 6 - 4600 490.78275 3251.2892 0.76796752 8 4 6 - 4700 492.64299 3785.3482 0.76796752 8 4 6 - 4800 500.11059 4441.8978 0.76796752 8 4 6 - 4900 536.80009 965.33724 0.76796752 8 4 6 - 5000 516.98575 -3794.4213 0.76796752 8 4 6 - 5100 516.76648 -3593.9106 0.76796752 8 4 6 - 5200 521.6379 -6532.7773 0.76796752 8 4 6 - 5300 535.64798 2931.412 0.76796752 8 4 6 - 5400 559.83266 7628.1659 0.76796752 8 4 6 - 5500 538.91756 2841.6746 0.76796752 8 4 6 - 5600 539.13999 10445.173 0.76796752 8 4 6 - 5700 501.56603 -2106.3309 0.76796752 8 4 6 - 5800 496.72952 -4831.0565 0.76796752 8 4 6 - 5900 536.12979 -3916.8197 0.76796752 8 4 6 - 6000 553.10092 3142.6871 0.76796752 8 4 6 - 6100 558.09546 3154.584 0.76796752 8 4 6 - 6200 523.48472 9807.0034 0.76796752 8 4 6 - 6300 551.80343 -3608.2078 0.76796752 8 4 6 - 6400 484.28359 2255.4675 0.76796752 8 4 6 - 6500 560.68443 -4826.4868 0.76796752 8 4 6 - 6600 604.50797 402.32183 0.76796752 8 4 6 - 6700 538.84714 -7670.3312 0.76796752 8 4 6 - 6800 528.82853 -380.32058 0.76796752 8 4 6 - 6900 579.30919 4438.4574 0.76796752 8 4 6 - 7000 540.3406 3738.0524 0.76796752 8 4 6 - 7100 519.53645 -1825.5563 0.76796752 8 4 6 - 7200 474.136 1657.3863 0.76796752 8 4 6 - 7300 485.55159 -221.84939 0.76796752 8 4 6 - 7400 527.38494 1037.1777 0.76796752 8 4 6 - 7500 517.14767 -2313.5823 0.76796752 8 4 6 - 7600 517.95967 -4763.4709 0.76796752 8 4 6 - 7700 513.63507 4819.0253 0.76796752 8 4 6 - 7800 503.56828 1295.1212 0.76796752 8 4 6 - 7900 520.87804 1506.9417 0.76796752 8 4 6 - 8000 509.46453 -5800.0971 0.76796752 8 4 6 - 8100 566.67059 6065.4607 0.76796752 8 4 6 - 8200 592.53068 1097.2277 0.76796752 8 4 6 - 8300 529.55235 -580.81757 0.76796752 8 4 6 - 8400 518.22587 560.45589 0.76796752 8 4 6 - 8500 521.94561 5325.9459 0.76796752 8 4 6 - 8600 510.54416 -1929.1967 0.76796752 8 4 6 - 8700 562.71252 -629.90392 0.76796752 8 4 6 - 8800 540.23123 -3484.3893 0.76796752 8 4 6 - 8900 513.82411 -5227.152 0.76796752 8 4 6 - 9000 534.3307 -3299.088 0.76796752 8 4 6 - 9100 509.24467 -5676.2775 0.76796752 8 4 6 - 9200 506.3216 -7043.8493 0.76796752 8 4 7 - 9300 480.37682 2380.4696 0.76796752 8 4 7 - 9400 546.15532 1831.0103 0.76796752 8 4 7 - 9500 567.18341 3839.9843 0.76796752 8 4 7 - 9600 536.14883 4258.5304 0.76796752 8 4 7 - 9700 496.04153 3321.3561 0.76796752 8 4 7 - 9800 531.78927 3124.9156 0.76796752 8 4 7 - 9900 530.91395 38.987859 0.76796752 8 4 7 - 10000 551.22761 1027.5706 0.76796752 8 4 7 -Loop time of 57.7096 on 1 procs for 10000 steps with 320 atoms - -Performance: 14.972 ns/day, 1.603 hours/ns, 173.281 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.621 | 11.621 | 11.621 | 0.0 | 20.14 -Bond | 11.151 | 11.151 | 11.151 | 0.0 | 19.32 -Kspace | 2.2403 | 2.2403 | 2.2403 | 0.0 | 3.88 -Neigh | 25.467 | 25.467 | 25.467 | 0.0 | 44.13 -Comm | 0.90467 | 0.90467 | 0.90467 | 0.0 | 1.57 -Output | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.00 -Modify | 6.2622 | 6.2622 | 6.2622 | 0.0 | 10.85 -Other | | 0.06192 | | | 0.11 - -Nlocal: 320 ave 320 max 320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3240 ave 3240 max 3240 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 54336 ave 54336 max 54336 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 54336 -Ave neighs/atom = 169.8 -Ave special neighs/atom = 11.3063 -Neighbor list builds = 10000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:58 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 deleted file mode 100644 index 29aae1cd0b..0000000000 --- a/examples/PACKAGES/reaction/tiny_polystyrene/log.20Nov19.tiny_polystyrene.stabilized.g++.4 +++ /dev/null @@ -1,255 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 320 atoms - reading velocities ... - 320 velocities - scanning bonds ... - 8 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 22 = max dihedrals/atom - scanning impropers ... - 26 = max impropers/atom - reading bonds ... - 320 bonds - reading angles ... - 480 angles - reading dihedrals ... - 640 dihedrals - reading impropers ... - 160 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 3 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 39 = max # of special neighbors - special bonds CPU = 0.000751222 secs - read_data CPU = 0.0268223 secs -Read molecule mol1: - 32 atoms with max type 4 - 32 bonds with max type 6 - 48 angles with max type 8 - 64 dihedrals with max type 9 - 16 impropers with max type 4 -Read molecule mol2: - 32 atoms with max type 6 - 33 bonds with max type 10 - 54 angles with max type 16 - 79 dihedrals with max type 19 - 22 impropers with max type 7 -Read molecule mol3: - 46 atoms with max type 6 - 47 bonds with max type 10 - 75 angles with max type 16 - 105 dihedrals with max type 19 - 29 impropers with max type 7 -Read molecule mol4: - 46 atoms with max type 6 - 48 bonds with max type 13 - 81 angles with max type 22 - 121 dihedrals with max type 36 - 35 impropers with max type 9 -Read molecule mol5: - 50 atoms with max type 6 - 51 bonds with max type 10 - 84 angles with max type 16 - 118 dihedrals with max type 19 - 36 impropers with max type 7 -Read molecule mol6: - 50 atoms with max type 6 - 52 bonds with max type 10 - 90 angles with max type 16 - 135 dihedrals with max type 19 - 42 impropers with max type 5 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304) - using 12-bit tables for long-range coulomb (../kspace.cpp:323) - G vector (1/distance) = 0.255611 - grid = 6 6 6 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00974692 - estimated relative force accuracy = 2.93525e-05 - using double precision FFTs - 3d grid and FFT values/proc = 704 72 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 4 4 4 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 30.66 | 30.68 | 30.69 Mbytes -Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] - 0 320.13638 -376.0844 0.76796752 0 0 0 - 100 522.71544 6623.0579 0.76796752 8 0 0 - 200 500.86716 -9439.5519 0.76796752 8 3 2 - 300 594.60588 6714.1323 0.76796752 8 3 3 - 400 598.68768 683.70457 0.76796752 8 3 3 - 500 563.1011 3576.6857 0.76796752 8 3 4 - 600 510.29713 -196148.37 0.76796752 8 3 5 - 700 494.14346 -118517.45 0.76796752 8 3 6 - 800 565.62849 7678.1235 0.76796752 8 3 6 - 900 515.74468 554.84571 0.76796752 8 3 6 - 1000 500.64636 450.15932 0.76796752 8 3 6 - 1100 463.34973 6023.8346 0.76796752 8 3 6 - 1200 529.88483 2748.185 0.76796752 8 3 6 - 1300 546.84049 1353.4891 0.76796752 8 3 6 - 1400 552.27356 1446.5807 0.76796752 8 3 6 - 1500 557.70874 -2745.1523 0.76796752 8 3 6 - 1600 572.0005 629.36722 0.76796752 8 3 6 - 1700 503.96569 5937.0231 0.76796752 8 3 6 - 1800 491.34262 -1175.8104 0.76796752 8 3 6 - 1900 538.24798 -81.197397 0.76796752 8 3 6 - 2000 523.89324 2857.2466 0.76796752 8 3 6 - 2100 515.1424 2288.2405 0.76796752 8 3 6 - 2200 546.80854 3807.1038 0.76796752 8 3 6 - 2300 500.31231 -135.33933 0.76796752 8 4 6 - 2400 497.16354 5516.857 0.76796752 8 4 6 - 2500 545.34187 3485.5645 0.76796752 8 4 6 - 2600 522.70122 3114.1284 0.76796752 8 4 6 - 2700 531.76604 6633.5518 0.76796752 8 4 6 - 2800 521.97643 -279.83682 0.76796752 8 4 6 - 2900 497.29575 7052.9409 0.76796752 8 4 6 - 3000 524.5942 2284.8918 0.76796752 8 4 6 - 3100 567.61329 -3667.4557 0.76796752 8 4 6 - 3200 506.82452 -2934.4936 0.76796752 8 4 6 - 3300 510.8521 313.36263 0.76796752 8 4 6 - 3400 516.70206 3671.1899 0.76796752 8 4 6 - 3500 535.12788 2645.2564 0.76796752 8 4 6 - 3600 580.14214 2604.3079 0.76796752 8 4 6 - 3700 529.77869 2684.0812 0.76796752 8 4 6 - 3800 502.93191 2838.6698 0.76796752 8 4 6 - 3900 585.91492 5308.0828 0.76796752 8 4 6 - 4000 548.89917 5262.5775 0.76796752 8 4 6 - 4100 550.7662 -1066.6807 0.76796752 8 4 6 - 4200 519.19198 2777.5276 0.76796752 8 4 6 - 4300 521.46332 -3429.7171 0.76796752 8 4 6 - 4400 532.64173 2301.3135 0.76796752 8 4 6 - 4500 528.96107 1369.0991 0.76796752 8 4 6 - 4600 564.66443 9687.2531 0.76796752 8 4 6 - 4700 558.49446 2322.6085 0.76796752 8 4 6 - 4800 497.78614 -442.45053 0.76796752 8 4 6 - 4900 511.09435 -10251.159 0.76796752 8 4 6 - 5000 525.6642 -1202.0584 0.76796752 8 4 6 - 5100 521.76974 1821.7811 0.76796752 8 4 6 - 5200 555.9859 7256.9632 0.76796752 8 4 6 - 5300 551.51971 -122893.16 0.76796752 8 4 7 - 5400 524.34705 2905.1033 0.76796752 8 4 7 - 5500 567.09396 2896.4824 0.76796752 8 4 7 - 5600 487.57746 1417.1715 0.76796752 8 4 7 - 5700 547.37304 3900.8734 0.76796752 8 4 7 - 5800 536.17647 -4048.7522 0.76796752 8 4 7 - 5900 536.85051 4497.9847 0.76796752 8 4 7 - 6000 548.58212 -4880.4979 0.76796752 8 4 7 - 6100 500.94692 6004.2105 0.76796752 8 4 7 - 6200 486.82494 402.5875 0.76796752 8 4 7 - 6300 478.09381 6600.767 0.76796752 8 4 7 - 6400 559.90398 2868.0805 0.76796752 8 4 7 - 6500 526.01866 -3398.4788 0.76796752 8 4 7 - 6600 539.68471 -1202.0012 0.76796752 8 4 7 - 6700 507.51217 -378.71164 0.76796752 8 4 7 - 6800 526.15958 -4536.9888 0.76796752 8 4 7 - 6900 511.37134 -2522.3553 0.76796752 8 4 7 - 7000 538.86918 -2028.0323 0.76796752 8 4 7 - 7100 523.25566 2911.9962 0.76796752 8 4 7 - 7200 513.28464 -1000.4758 0.76796752 8 4 7 - 7300 510.19826 5181.7976 0.76796752 8 4 7 - 7400 493.46528 -1166.3996 0.76796752 8 4 7 - 7500 491.51305 5669.2213 0.76796752 8 4 7 - 7600 506.72032 -2840.301 0.76796752 8 4 7 - 7700 513.4319 2802.1719 0.76796752 8 4 7 - 7800 543.7658 -7477.3623 0.76796752 8 4 7 - 7900 527.35619 -3182.3155 0.76796752 8 4 7 - 8000 533.50993 613.16561 0.76796752 8 4 7 - 8100 512.44958 -5037.3414 0.76796752 8 4 7 - 8200 494.88981 1799.3513 0.76796752 8 4 7 - 8300 554.81474 -2436.0507 0.76796752 8 4 7 - 8400 523.22917 364.30593 0.76796752 8 4 7 - 8500 515.12395 525.24581 0.76796752 8 4 7 - 8600 511.6321 -1679.8669 0.76796752 8 4 7 - 8700 531.6327 -1168.1215 0.76796752 8 4 7 - 8800 548.14438 -5222.7573 0.76796752 8 4 7 - 8900 517.72579 2073.9695 0.76796752 8 4 7 - 9000 543.11894 -5307.0759 0.76796752 8 4 7 - 9100 521.13747 -5546.8552 0.76796752 8 4 7 - 9200 509.66142 -1584.019 0.76796752 8 4 7 - 9300 488.73821 -277.85847 0.76796752 8 4 7 - 9400 513.67282 989.60653 0.76796752 8 4 7 - 9500 509.98833 -1754.8786 0.76796752 8 4 7 - 9600 558.72497 5616.6969 0.76796752 8 4 7 - 9700 533.74988 811.48871 0.76796752 8 4 7 - 9800 510.94641 -3136.5876 0.76796752 8 4 7 - 9900 517.80127 -1962.0837 0.76796752 8 4 7 - 10000 477.50428 -3768.1653 0.76796752 8 4 7 -Loop time of 20.9963 on 4 procs for 10000 steps with 320 atoms - -Performance: 41.150 ns/day, 0.583 hours/ns, 476.276 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.4968 | 3.0329 | 3.3607 | 18.6 | 14.45 -Bond | 2.3164 | 2.8835 | 3.456 | 26.0 | 13.73 -Kspace | 1.3332 | 2.2082 | 3.285 | 48.0 | 10.52 -Neigh | 7.4831 | 7.4922 | 7.5012 | 0.3 | 35.68 -Comm | 1.2809 | 1.3121 | 1.3297 | 1.6 | 6.25 -Output | 0.0012138 | 0.0013506 | 0.0017552 | 0.6 | 0.01 -Modify | 4.0269 | 4.0301 | 4.0335 | 0.1 | 19.19 -Other | | 0.03583 | | | 0.17 - -Nlocal: 80 ave 94 max 66 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2243.75 ave 2260 max 2221 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 13658.5 ave 17096 max 9421 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 54634 -Ave neighs/atom = 170.731 -Ave special neighs/atom = 11.3063 -Neighbor list builds = 10000 -Dangerous builds = 0 -System init for write_data ... -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:323) - G vector (1/distance) = 0.255611 - grid = 6 6 6 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00974692 - estimated relative force accuracy = 2.93525e-05 - using double precision FFTs - 3d grid and FFT values/proc = 704 72 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:21 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov19.tiny_polystyrene.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov19.tiny_polystyrene.stabilized.g++.4 new file mode 100644 index 0000000000..aaa8b2f190 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov19.tiny_polystyrene.stabilized.g++.4 @@ -0,0 +1,329 @@ +LAMMPS (4 Nov 2022) +# 20 styrene molecules +# three reactions defined + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data tiny_polystyrene.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (1.7426663 1.7426663 1.7426663) to (18.257334 18.257334 18.257334) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 320 atoms + reading velocities ... + 320 velocities + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 22 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 320 bonds + reading angles ... + 480 angles + reading dihedrals ... + 640 dihedrals + reading impropers ... + 160 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.018 seconds + +molecule mol1 2styrene_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 32 atoms with max type 4 + 32 bonds with max type 11 + 48 angles with max type 19 + 64 dihedrals with max type 21 + 16 impropers with max type 8 +molecule mol2 2styrene_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 32 atoms with max type 6 + 33 bonds with max type 13 + 54 angles with max type 22 + 79 dihedrals with max type 19 + 14 impropers with max type 7 +molecule mol3 chain_plus_styrene_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 46 atoms with max type 6 + 47 bonds with max type 13 + 75 angles with max type 22 + 105 dihedrals with max type 21 + 21 impropers with max type 8 +molecule mol4 chain_plus_styrene_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 46 atoms with max type 6 + 48 bonds with max type 13 + 81 angles with max type 22 + 121 dihedrals with max type 19 + 19 impropers with max type 7 +molecule mol5 chain_chain_unreacted.molecule_template +Read molecule template mol5: + 1 molecules + 0 fragments + 50 atoms with max type 6 + 51 bonds with max type 13 + 84 angles with max type 22 + 118 dihedrals with max type 19 + 20 impropers with max type 7 +molecule mol6 chain_chain_reacted.molecule_template +Read molecule template mol6: + 1 molecules + 0 fragments + 50 atoms with max type 6 + 52 bonds with max type 13 + 90 angles with max type 22 + 135 dihedrals with max type 19 + 18 impropers with max type 2 + +thermo 100 + +# dump 1 all xyz 5 test_vis.xyz + +fix rxn1 all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 react rxn2 all 1 0 3.0 mol3 mol4 chain_plus_styrene_map stabilize_steps 100 react rxn3 all 1 0 5.0 mol5 mol6 chain_chain_map stabilize_steps 100 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp $T $T 100 +fix 1 statted_grp_REACT nvt temp 530 $T 100 +fix 1 statted_grp_REACT nvt temp 530 530 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 530 1 1 + +thermo_style custom step temp press density f_rxn1[1] f_rxn1[2] f_rxn1[3] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:327) + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25561147 + grid = 6 6 6 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0097469157 + estimated relative force accuracy = 2.9352547e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 704 72 +Generated 21 of 21 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 31.03 | 31.05 | 31.06 Mbytes + Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] + 0 320.13638 -376.0844 0.76796752 0 0 0 + 100 342.22237 -3489.4495 0.76796752 0 0 0 + 200 412.23828 -1367.104 0.76796752 0 0 0 + 300 467.98145 4841.002 0.76796752 0 0 0 + 400 505.39864 2213.0509 0.76796752 1 0 0 + 500 519.63371 -28223.513 0.76796752 2 0 0 + 600 526.40655 8701.2728 0.76796752 2 0 0 + 700 579.91953 2507.5868 0.76796752 2 0 0 + 800 517.29593 5558.2895 0.76796752 2 0 0 + 900 503.38392 -5027.1154 0.76796752 2 0 0 + 1000 509.30767 3979.0529 0.76796752 2 0 0 + 1100 551.34763 5119.0848 0.76796752 2 0 0 + 1200 562.5176 -2867.8688 0.76796752 2 0 0 + 1300 552.90918 2090.7508 0.76796752 2 0 0 + 1400 516.10716 3374.2169 0.76796752 2 0 0 + 1500 518.70418 471.99711 0.76796752 2 0 0 + 1600 559.49915 5450.8774 0.76796752 2 0 0 + 1700 531.50638 4525.5892 0.76796752 2 0 0 + 1800 529.18331 -3566.9245 0.76796752 2 0 0 + 1900 517.79846 -2364.8287 0.76796752 2 0 0 + 2000 495.0983 -488.99696 0.76796752 2 0 0 + 2100 567.80521 2050.9596 0.76796752 3 0 0 + 2200 553.24434 5665.0753 0.76796752 3 0 0 + 2300 561.08278 2879.1572 0.76796752 3 0 0 + 2400 461.3712 3185.6091 0.76796752 3 0 0 + 2500 500.95595 565.81792 0.76796752 4 0 0 + 2600 538.3865 463.58228 0.76796752 4 0 0 + 2700 525.95739 2011.1914 0.76796752 4 0 0 + 2800 533.4197 157.38106 0.76796752 4 0 0 + 2900 526.27036 1331.5115 0.76796752 5 1 0 + 3000 502.65015 -93.915921 0.76796752 5 1 0 + 3100 505.4224 -1314.224 0.76796752 5 1 0 + 3200 538.52692 10420.644 0.76796752 5 1 0 + 3300 518.32801 5933.553 0.76796752 5 2 0 + 3400 540.04815 741.54438 0.76796752 6 2 1 + 3500 554.07567 5778.8913 0.76796752 6 2 1 + 3600 546.90828 4751.5437 0.76796752 6 2 1 + 3700 529.75739 432.20829 0.76796752 6 2 1 + 3800 542.806 -380.00399 0.76796752 6 2 1 + 3900 521.55789 -1224.1912 0.76796752 6 2 2 + 4000 519.73935 2792.996 0.76796752 6 2 2 + 4100 535.06314 -1926.8692 0.76796752 6 2 2 + 4200 549.75482 2852.5521 0.76796752 6 2 2 + 4300 510.71949 6581.1729 0.76796752 7 2 2 + 4400 485.93403 -695.24007 0.76796752 7 2 2 + 4500 535.3677 2519.2711 0.76796752 7 2 2 + 4600 504.87216 533.16619 0.76796752 7 2 2 + 4700 495.68939 5502.1672 0.76796752 7 2 2 + 4800 534.13893 -1187.1228 0.76796752 7 2 2 + 4900 512.56394 1731.3856 0.76796752 7 2 2 + 5000 508.63054 2467.0387 0.76796752 7 2 2 + 5100 501.65027 3403.8111 0.76796752 7 2 2 + 5200 556.68281 4310.0492 0.76796752 7 2 2 + 5300 506.86652 -773630.77 0.76796752 7 2 3 + 5400 570.01783 11663.867 0.76796752 7 2 3 + 5500 538.08785 6391.6546 0.76796752 7 2 3 + 5600 502.48456 44.409604 0.76796752 7 2 3 + 5700 545.75445 1558.6373 0.76796752 7 2 3 + 5800 517.5076 -166.52488 0.76796752 7 2 3 + 5900 558.64383 1528.1198 0.76796752 7 2 3 + 6000 557.8358 442.21273 0.76796752 7 2 3 + 6100 483.13771 5201.4489 0.76796752 8 2 3 + 6200 533.42675 5112.0828 0.76796752 8 2 3 + 6300 576.32772 269.77058 0.76796752 8 2 3 + 6400 492.79331 565.35222 0.76796752 8 2 4 + 6500 514.5727 6233.7568 0.76796752 8 2 4 + 6600 509.86906 -943.58621 0.76796752 8 2 4 + 6700 546.62752 -323284.04 0.76796752 8 2 5 + 6800 541.19749 1306.3182 0.76796752 8 2 5 + 6900 497.72333 -1792.483 0.76796752 8 2 5 + 7000 516.02636 2028.3813 0.76796752 8 2 5 + 7100 486.54013 6153.9142 0.76796752 8 2 5 + 7200 553.33698 4352.3987 0.76796752 8 2 5 + 7300 519.23896 6536.766 0.76796752 8 2 5 + 7400 486.74787 -1744.8351 0.76796752 8 2 5 + 7500 516.71935 -315.43649 0.76796752 8 2 5 + 7600 513.62572 -1100.1363 0.76796752 8 2 5 + 7700 531.11296 1727.7113 0.76796752 8 2 5 + 7800 530.82809 9566.2386 0.76796752 8 2 5 + 7900 513.09884 8545.6728 0.76796752 8 2 5 + 8000 511.38714 2995.8438 0.76796752 8 2 5 + 8100 527.76731 709.63649 0.76796752 8 2 5 + 8200 514.09092 2103.8591 0.76796752 8 2 5 + 8300 534.90612 7707.3378 0.76796752 8 2 5 + 8400 547.40716 660.54641 0.76796752 8 2 5 + 8500 518.75522 -872.69754 0.76796752 8 2 5 + 8600 511.70922 6645.6264 0.76796752 8 2 5 + 8700 480.70739 -640.57939 0.76796752 8 2 5 + 8800 527.35475 6944.8472 0.76796752 8 2 5 + 8900 554.26477 -2311.6153 0.76796752 8 2 5 + 9000 520.48502 1469.4805 0.76796752 8 2 5 + 9100 522.0619 -4159.697 0.76796752 8 2 5 + 9200 501.34664 7486.8266 0.76796752 8 2 5 + 9300 524.96422 6158.2524 0.76796752 8 2 5 + 9400 564.30456 -2964.7187 0.76796752 8 2 6 + 9500 569.02736 5765.8856 0.76796752 8 2 6 + 9600 554.31532 2805.5671 0.76796752 8 2 6 + 9700 521.3957 -924.74562 0.76796752 8 2 6 + 9800 518.45356 -2440.5266 0.76796752 8 2 6 + 9900 512.03787 -834.07647 0.76796752 8 2 6 + 10000 573.10576 4372.5769 0.76796752 8 2 6 +Loop time of 11.2088 on 4 procs for 10000 steps with 320 atoms + +Performance: 77.082 ns/day, 0.311 hours/ns, 892.155 timesteps/s, 285.490 katom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6217 | 2.8126 | 3.0128 | 9.5 | 25.09 +Bond | 2.0439 | 2.1734 | 2.3326 | 7.0 | 19.39 +Kspace | 1.4277 | 1.7772 | 2.0148 | 17.9 | 15.86 +Neigh | 0.32002 | 0.3201 | 0.3202 | 0.0 | 2.86 +Comm | 0.42382 | 0.43347 | 0.4412 | 1.1 | 3.87 +Output | 0.0013461 | 0.0015202 | 0.0020328 | 0.8 | 0.01 +Modify | 3.6386 | 3.6396 | 3.6408 | 0.0 | 32.47 +Other | | 0.05092 | | | 0.45 + +Nlocal: 80 ave 93 max 71 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 2184.75 ave 2276 max 2092 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 13678.5 ave 15576 max 11682 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 54714 +Ave neighs/atom = 170.98125 +Ave special neighs/atom = 10.9125 +Neighbor list builds = 471 +Dangerous builds = 0 + +# write_restart restart_longrun nofix +# write_data restart_longrun.data +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov2020.tiny_polystyrene.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov2020.tiny_polystyrene.stabilized.g++.1 new file mode 100644 index 0000000000..be40e6b0de --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_polystyrene/log.4Nov2020.tiny_polystyrene.stabilized.g++.1 @@ -0,0 +1,329 @@ +LAMMPS (4 Nov 2022) +# 20 styrene molecules +# three reactions defined + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data tiny_polystyrene.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (1.7426663 1.7426663 1.7426663) to (18.257334 18.257334 18.257334) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 320 atoms + reading velocities ... + 320 velocities + scanning bonds ... + 8 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 22 = max dihedrals/atom + scanning impropers ... + 26 = max impropers/atom + reading bonds ... + 320 bonds + reading angles ... + 480 angles + reading dihedrals ... + 640 dihedrals + reading impropers ... + 160 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 3 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 39 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds + +molecule mol1 2styrene_unreacted.molecule_template +Read molecule template mol1: + 1 molecules + 0 fragments + 32 atoms with max type 4 + 32 bonds with max type 11 + 48 angles with max type 19 + 64 dihedrals with max type 21 + 16 impropers with max type 8 +molecule mol2 2styrene_reacted.molecule_template +Read molecule template mol2: + 1 molecules + 0 fragments + 32 atoms with max type 6 + 33 bonds with max type 13 + 54 angles with max type 22 + 79 dihedrals with max type 19 + 14 impropers with max type 7 +molecule mol3 chain_plus_styrene_unreacted.molecule_template +Read molecule template mol3: + 1 molecules + 0 fragments + 46 atoms with max type 6 + 47 bonds with max type 13 + 75 angles with max type 22 + 105 dihedrals with max type 21 + 21 impropers with max type 8 +molecule mol4 chain_plus_styrene_reacted.molecule_template +Read molecule template mol4: + 1 molecules + 0 fragments + 46 atoms with max type 6 + 48 bonds with max type 13 + 81 angles with max type 22 + 121 dihedrals with max type 19 + 19 impropers with max type 7 +molecule mol5 chain_chain_unreacted.molecule_template +Read molecule template mol5: + 1 molecules + 0 fragments + 50 atoms with max type 6 + 51 bonds with max type 13 + 84 angles with max type 22 + 118 dihedrals with max type 19 + 20 impropers with max type 7 +molecule mol6 chain_chain_reacted.molecule_template +Read molecule template mol6: + 1 molecules + 0 fragments + 50 atoms with max type 6 + 52 bonds with max type 13 + 90 angles with max type 22 + 135 dihedrals with max type 19 + 18 impropers with max type 2 + +thermo 100 + +# dump 1 all xyz 5 test_vis.xyz + +fix rxn1 all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 react rxn2 all 1 0 3.0 mol3 mol4 chain_plus_styrene_map stabilize_steps 100 react rxn3 all 1 0 5.0 mol5 mol6 chain_chain_map stabilize_steps 100 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp $T $T 100 +fix 1 statted_grp_REACT nvt temp 530 $T 100 +fix 1 statted_grp_REACT nvt temp 530 530 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 $T 1 1 +fix 4 bond_react_MASTER_group temp/rescale 1 530 530 1 1 + +thermo_style custom step temp press density f_rxn1[1] f_rxn1[2] f_rxn1[3] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:327) + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25561147 + grid = 6 6 6 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0097469157 + estimated relative force accuracy = 2.9352547e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 1331 216 +Generated 21 of 21 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 31.51 | 31.51 | 31.51 Mbytes + Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] + 0 320.13638 -376.0844 0.76796752 0 0 0 + 100 342.22237 -3489.4495 0.76796752 0 0 0 + 200 412.23828 -1367.104 0.76796752 0 0 0 + 300 467.98145 4841.002 0.76796752 0 0 0 + 400 505.39864 2213.0509 0.76796752 1 0 0 + 500 519.63371 -28223.513 0.76796752 2 0 0 + 600 526.40655 8701.2728 0.76796752 2 0 0 + 700 579.91953 2507.5868 0.76796752 2 0 0 + 800 517.29593 5558.2894 0.76796752 2 0 0 + 900 503.38392 -5027.1155 0.76796752 2 0 0 + 1000 509.30766 3979.0526 0.76796752 2 0 0 + 1100 551.34763 5119.0854 0.76796752 2 0 0 + 1200 562.51766 -2867.8721 0.76796752 2 0 0 + 1300 552.90947 2090.7196 0.76796752 2 0 0 + 1400 516.10667 3374.3471 0.76796752 2 0 0 + 1500 518.70363 472.0237 0.76796752 2 0 0 + 1600 559.50145 5451.1908 0.76796752 2 0 0 + 1700 531.49515 4526.9547 0.76796752 2 0 0 + 1800 529.18545 -3566.8838 0.76796752 2 0 0 + 1900 517.52577 -2390.6662 0.76796752 2 0 0 + 2000 495.24246 -485.62368 0.76796752 2 0 0 + 2100 567.90338 2009.3507 0.76796752 3 0 0 + 2200 553.05006 5694.0307 0.76796752 3 0 0 + 2300 561.22521 2944.2766 0.76796752 3 0 0 + 2400 460.05535 3058.3944 0.76796752 3 0 0 + 2500 501.01426 365.04418 0.76796752 4 0 0 + 2600 543.94728 267.33298 0.76796752 4 0 0 + 2700 539.40536 4258.9345 0.76796752 4 0 0 + 2800 557.67853 -2732.3135 0.76796752 4 0 0 + 2900 539.85456 3987.7331 0.76796752 4 1 0 + 3000 501.3125 3280.3821 0.76796752 4 1 0 + 3100 537.77092 -5290.371 0.76796752 4 1 0 + 3200 528.20744 11690.902 0.76796752 4 1 0 + 3300 548.56721 2464.6039 0.76796752 4 1 0 + 3400 542.73725 -27951.173 0.76796752 4 1 1 + 3500 547.63988 7925.1202 0.76796752 4 1 1 + 3600 502.69726 7875.8308 0.76796752 4 1 1 + 3700 495.26614 -1907.7215 0.76796752 4 1 1 + 3800 526.91826 -4267.1784 0.76796752 4 1 1 + 3900 538.8248 6811.7446 0.76796752 4 1 1 + 4000 531.42158 5031.2992 0.76796752 4 1 1 + 4100 539.69772 6278.9861 0.76796752 4 1 1 + 4200 519.11497 9206.6513 0.76796752 4 1 1 + 4300 518.08237 -63.769046 0.76796752 4 1 1 + 4400 582.43352 4189.0234 0.76796752 4 1 1 + 4500 541.87979 -2072.4133 0.76796752 4 1 1 + 4600 514.7508 7502.1057 0.76796752 4 1 1 + 4700 530.22173 51.50674 0.76796752 4 1 1 + 4800 507.14885 5148.7797 0.76796752 4 1 1 + 4900 516.05055 9110.3072 0.76796752 4 1 1 + 5000 552.55865 7310.0399 0.76796752 4 1 1 + 5100 581.79588 3282.8939 0.76796752 4 1 1 + 5200 523.07607 -1312.6111 0.76796752 4 1 1 + 5300 528.44235 -2242.0268 0.76796752 4 1 1 + 5400 537.63408 4599.5474 0.76796752 4 1 1 + 5500 526.75093 5551.7841 0.76796752 4 1 1 + 5600 562.74766 2764.4556 0.76796752 4 1 1 + 5700 545.12259 -3139.3468 0.76796752 4 1 1 + 5800 563.77404 4261.7786 0.76796752 4 1 1 + 5900 514.07804 4057.43 0.76796752 4 1 1 + 6000 548.42605 -2814.3308 0.76796752 4 1 1 + 6100 525.16391 -2902.5409 0.76796752 4 1 1 + 6200 504.92542 -706.19923 0.76796752 4 1 2 + 6300 531.55271 1217.7795 0.76796752 4 1 2 + 6400 537.29797 264.24006 0.76796752 4 1 2 + 6500 581.8752 2228.1037 0.76796752 4 1 2 + 6600 536.95487 -10318.365 0.76796752 4 2 2 + 6700 498.26961 5005.4587 0.76796752 5 2 2 + 6800 526.00873 -2678.0327 0.76796752 5 2 2 + 6900 542.74619 -1567.8558 0.76796752 5 2 2 + 7000 549.02037 8321.4935 0.76796752 5 2 2 + 7100 542.28295 -1513.6114 0.76796752 5 2 2 + 7200 474.70347 2120.9699 0.76796752 5 2 2 + 7300 506.58637 2588.8837 0.76796752 5 2 2 + 7400 512.45393 -2101371.7 0.76796752 5 2 3 + 7500 546.20285 -2458.3002 0.76796752 5 2 3 + 7600 551.57132 3148.9131 0.76796752 5 2 3 + 7700 544.3684 -775.59686 0.76796752 5 2 3 + 7800 511.32529 2353.0343 0.76796752 5 2 3 + 7900 520.30502 10726.007 0.76796752 5 2 3 + 8000 561.81009 12476.296 0.76796752 5 2 3 + 8100 588.85859 5905.4979 0.76796752 5 2 3 + 8200 490.1071 1132.5027 0.76796752 5 2 3 + 8300 537.65085 -1445.0979 0.76796752 5 2 3 + 8400 523.60343 -589.18012 0.76796752 5 2 3 + 8500 538.90848 -300.32152 0.76796752 5 2 3 + 8600 573.63835 5912.9027 0.76796752 5 2 3 + 8700 557.82593 2585.6634 0.76796752 5 2 3 + 8800 562.5277 -1843272.8 0.76796752 5 2 4 + 8900 564.26894 -1396.8521 0.76796752 5 2 4 + 9000 576.4382 5029.6995 0.76796752 5 2 4 + 9100 514.83258 -935.9015 0.76796752 5 2 4 + 9200 536.33755 -1671.9254 0.76796752 5 2 4 + 9300 494.49553 582.08687 0.76796752 5 2 4 + 9400 532.12156 -6991.3223 0.76796752 6 2 4 + 9500 528.87489 4587.7048 0.76796752 6 2 4 + 9600 555.92299 -3688.5966 0.76796752 6 2 4 + 9700 510.09341 1545.1276 0.76796752 6 2 4 + 9800 505.94984 -4677.2879 0.76796752 6 2 4 + 9900 531.38104 4891.0352 0.76796752 6 2 4 + 10000 517.59995 4299.0553 0.76796752 6 2 4 +Loop time of 29.4182 on 1 procs for 10000 steps with 320 atoms + +Performance: 29.370 ns/day, 0.817 hours/ns, 339.926 timesteps/s, 108.776 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.883 | 10.883 | 10.883 | 0.0 | 36.99 +Bond | 8.0953 | 8.0953 | 8.0953 | 0.0 | 27.52 +Kspace | 2.6136 | 2.6136 | 2.6136 | 0.0 | 8.88 +Neigh | 1.0863 | 1.0863 | 1.0863 | 0.0 | 3.69 +Comm | 0.2095 | 0.2095 | 0.2095 | 0.0 | 0.71 +Output | 0.0019263 | 0.0019263 | 0.0019263 | 0.0 | 0.01 +Modify | 6.4695 | 6.4695 | 6.4695 | 0.0 | 21.99 +Other | | 0.05924 | | | 0.20 + +Nlocal: 320 ave 320 max 320 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3425 ave 3425 max 3425 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 54783 ave 54783 max 54783 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54783 +Ave neighs/atom = 171.19688 +Ave special neighs/atom = 10.3375 +Neighbor list builds = 460 +Dangerous builds = 0 + +# write_restart restart_longrun nofix +# write_data restart_longrun.data +Total wall time: 0:00:29 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/tiny_polystyrene.data b/examples/PACKAGES/reaction/tiny_polystyrene/tiny_polystyrene.data index 5f0ed4cfa6..ab12e8d4b1 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/tiny_polystyrene.data +++ b/examples/PACKAGES/reaction/tiny_polystyrene/tiny_polystyrene.data @@ -15,6 +15,108 @@ LAMMPS data file via write_data, version 20 Nov 2019, timestep = 25000 1.7426663385337786e+00 1.8257333661465619e+01 ylo yhi 1.7426663385337786e+00 1.8257333661465619e+01 zlo zhi +Atom Type Labels + +1 cp +2 hc +3 c=1 +4 c= +5 c1 +6 c2 +7 c3 + +Bond Type Labels + +1 cp-hc +2 cp-cp +3 cp-c1 +4 hc-c=1 +5 c=1-c= +6 hc-c= +7 cp-c3 +8 hc-c3 +9 c3-c2 +10 hc-c2 +11 cp-c=1 +12 hc-c1 +13 c1-c2 + +Angle Type Labels + +1 cp-cp-hc +2 cp-cp-cp +3 cp-cp-c1 +4 cp-c1-hc +5 cp-c1-c2 +6 hc-c=1-c= +7 hc-c=-c=1 +8 hc-c=-hc +9 cp-cp-c3 +10 cp-c3-hc +11 cp-c3-c2 +12 hc-c3-c2 +13 c3-c2-c1 +14 hc-c2-c3 +15 hc-c2-hc +16 c1-c2-c1 +17 cp-cp-c=1 +18 cp-c=1-hc +19 cp-c=1-c= +20 hc-c2-c1 +21 hc-c1-c2 +22 c2-c1-c2 + +Dihedral Type Labels + +1 hc-cp-cp-c1 +2 cp-cp-cp-hc +3 cp-cp-cp-c1 +4 cp-cp-cp-cp +5 hc-cp-cp-hc +6 cp-cp-c=1-hc +7 cp-cp-c=1-c= +8 cp-c=1-c=-hc +9 hc-c=1-c=-hc +10 hc-cp-cp-c3 +11 cp-cp-cp-c3 +12 cp-cp-c1-hc +13 cp-cp-c1-c2 +14 cp-c1-c2-hc +15 hc-c1-c2-hc +16 c2-c1-c2-hc +17 cp-c1-c2-c1 +18 hc-c1-c2-c1 +19 c2-c1-c2-c1 +20 hc-cp-cp-c=1 +21 cp-cp-cp-c=1 +22 cp-cp-c3-hc +23 cp-cp-c3-c2 +24 cp-c3-c2-hc +25 cp-c3-c2-c1 +26 hc-c3-c2-hc +27 hc-c3-c2-c1 +28 c3-c2-c1-cp +29 c3-c2-c1-hc +30 c3-c2-c1-c2 +31 hc-c2-c1-cp +32 hc-c2-c1-hc +33 hc-c2-c1-c2 +34 c1-c2-c1-cp +35 c1-c2-c1-hc +36 c1-c2-c1-c2 + +Improper Type Labels + +1 cp-cp-cp-hc +2 cp-cp-cp-c1 +3 cp-c=1-hc-c= +4 hc-c=-hc-c=1 +5 cp-cp-cp-c3 +6 hc-c2-hc-c1 +7 cp-c1-hc-c2 +8 cp-cp-cp-c=1 +9 cp-c3-hc-c2 + Masses 1 12.0112 diff --git a/examples/README b/examples/README index b563fd818e..c1c1c7dcd5 100644 --- a/examples/README +++ b/examples/README @@ -78,6 +78,7 @@ flow: Couette and Poiseuille flow in a 2d channel friction: frictional contact of spherical asperities between 2d surfaces gjf: use of fix langevin Gronbech-Jensen/Farago option granregion: use of fix wall/region/gran as boundary on granular particles +grid use of commands which overlay grids on the simulation domain hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid diff --git a/examples/grid/README b/examples/grid/README new file mode 100644 index 0000000000..4d65325308 --- /dev/null +++ b/examples/grid/README @@ -0,0 +1,23 @@ +These input scripts illustrate the use of several commands that +overlay grids on the simulation domain. + +fix ave/grid +compute property/grid +dump grid +dump grid/vtk + +The in.grid.2d and in.grid.3d scripts model simple Lennard Jones +liquids. The in.sph script models SPH water flowing over a dam. All +the scripts use dynamic load balancing to illustrate that the grid +cells can be dynamically partitioned across processors similar to how +particles are. + +To produce output dump files and image files, you will need to +uncomment the various "dump" commands that produce them. The images +show processor subdomains as well as the background grid, colored by +particle counts in each grid cell. + + + + + diff --git a/examples/grid/data.sph b/examples/grid/data.sph new file mode 100644 index 0000000000..9a78b60348 --- /dev/null +++ b/examples/grid/data.sph @@ -0,0 +1,31424 @@ +LAMMPS data file from restart file: timestep = 0, procs = 4 + +15702 atoms + +2 atom types + +0.0000000000000000e+00 4.0010000000000003e+00 xlo xhi +0.0000000000000000e+00 8.0009999999999994e+00 ylo yhi +-1.0000000000000000e-03 1.0000000000000000e-03 zlo zhi + +Masses + +1 0.2 +2 0.1 + +Atoms + +1 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +2 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 7.0710678118654753e-03 7.0710678118654753e-03 0.0000000000000000e+00 0 0 0 +3 2 1.0000000000000000e+03 0.0000000000000000e+00 1.0000000000000000e+00 1.4142135623730951e-02 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tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d & +# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type & +# zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 & +# subbox yes 0.01 + +# run + +thermo 100 + +run 500 diff --git a/examples/grid/in.grid.3d b/examples/grid/in.grid.3d new file mode 100644 index 0000000000..dc67f64cb5 --- /dev/null +++ b/examples/grid/in.grid.3d @@ -0,0 +1,50 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d & +# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type & +# grid f_ave:grid:count view 60 -30 shiny 0.0 & +# subbox yes 0.01 + +# run + +thermo 100 + +run 500 diff --git a/examples/grid/in.sph b/examples/grid/in.sph new file mode 100644 index 0000000000..172b5be7d6 --- /dev/null +++ b/examples/grid/in.sph @@ -0,0 +1,112 @@ +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable nrun equal 15.0/${dt} + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +group water type 1 + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff 1 1 sph/rhosum ${h} + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump & +# id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type & +# adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 & +# center d 0.5 0.5 0.5 size 1024 768 box no 0.0 & +# grid f_ave:grid:count +#variable colors string & +# "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +neighbor ${skin} bin + +run 6000 + diff --git a/examples/grid/log.1Dec22.grid.2d.g++.1 b/examples/grid/log.1Dec22.grid.2d.g++.1 new file mode 100644 index 0000000000..174225b1b9 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.1 @@ -0,0 +1,104 @@ +LAMMPS (3 Nov 2022) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.6 | 2.6 | 2.6 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804688 0 0.44137713 -0.58692862 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.0605938 on 1 procs for 500 steps with 2500 atoms + +Performance: 3564723.496 tau/day, 8251.675 timesteps/s, 20.629 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.042252 | 0.042252 | 0.042252 | 0.0 | 69.73 +Neigh | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 13.30 +Comm | 0.00092699 | 0.00092699 | 0.00092699 | 0.0 | 1.53 +Output | 5.6077e-05 | 5.6077e-05 | 5.6077e-05 | 0.0 | 0.09 +Modify | 0.0087579 | 0.0087579 | 0.0087579 | 0.0 | 14.45 +Other | | 0.000544 | | | 0.90 + +Nlocal: 2500 ave 2500 max 2500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 405 ave 405 max 405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14487 ave 14487 max 14487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.2d.g++.12 b/examples/grid/log.1Dec22.grid.2d.g++.12 new file mode 100644 index 0000000000..0e9892e327 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.12 @@ -0,0 +1,105 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 4 by 3 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.546 | 2.573 | 2.595 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804687 0 0.44137713 -0.58692863 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.0234746 on 12 procs for 500 steps with 2500 atoms + +Performance: 9201451.891 tau/day, 21299.657 timesteps/s, 53.249 Matom-step/s +99.2% CPU use with 12 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0037768 | 0.006317 | 0.0074702 | 1.7 | 26.91 +Neigh | 0.0010967 | 0.0013082 | 0.0014397 | 0.3 | 5.57 +Comm | 0.0096964 | 0.011159 | 0.0145 | 1.7 | 47.54 +Output | 9.5604e-05 | 0.00012067 | 0.00016341 | 0.0 | 0.51 +Modify | 0.0034389 | 0.0039338 | 0.0041602 | 0.4 | 16.76 +Other | | 0.0006358 | | | 2.71 + +Nlocal: 208.333 ave 210 max 207 min +Histogram: 2 0 0 6 0 0 2 0 0 2 +Nghost: 137.333 ave 155 max 121 min +Histogram: 1 1 2 1 3 1 0 0 1 2 +Neighs: 1207.25 ave 1253 max 1169 min +Histogram: 2 1 2 0 3 1 0 0 1 2 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.2d.g++.4 b/examples/grid/log.1Dec22.grid.2d.g++.4 new file mode 100644 index 0000000000..06e17d7bb1 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.2d.g++.4 @@ -0,0 +1,105 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 2d Lennard-Jones melt + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.5 +Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 2500 atoms + using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve +fix 2 all enforce2d + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 10 10 1 vx vy + +# dump grid + +compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] + +#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 51 51 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.555 | 2.556 | 2.557 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -0.99804687 0 0.44137712 -0.58692863 5000 + 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 + 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 + 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 + 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 + 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 +Loop time of 0.031365 on 4 procs for 500 steps with 2500 atoms + +Performance: 6886659.462 tau/day, 15941.341 timesteps/s, 39.853 Matom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0098202 | 0.01197 | 0.018294 | 3.3 | 38.16 +Neigh | 0.0023502 | 0.0025479 | 0.0030895 | 0.6 | 8.12 +Comm | 0.0046956 | 0.012744 | 0.015481 | 4.1 | 40.63 +Output | 5.6153e-05 | 6.3163e-05 | 7.3849e-05 | 0.0 | 0.20 +Modify | 0.0032687 | 0.0036046 | 0.0046066 | 1.0 | 11.49 +Other | | 0.0004358 | | | 1.39 + +Nlocal: 625 ave 627 max 623 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 212 ave 216 max 207 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 3621.75 ave 3673 max 3585 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 14487 +Ave neighs/atom = 5.7948 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.1 b/examples/grid/log.1Dec22.grid.3d.g++.1 new file mode 100644 index 0000000000..603189c013 --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (3 Nov 2022) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.072 | 3.072 | 3.072 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.531792 on 1 procs for 500 steps with 4000 atoms + +Performance: 406174.160 tau/day, 940.218 timesteps/s, 3.761 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.42996 | 0.42996 | 0.42996 | 0.0 | 80.85 +Neigh | 0.082407 | 0.082407 | 0.082407 | 0.0 | 15.50 +Comm | 0.007947 | 0.007947 | 0.007947 | 0.0 | 1.49 +Output | 8.9375e-05 | 8.9375e-05 | 8.9375e-05 | 0.0 | 0.02 +Modify | 0.009507 | 0.009507 | 0.009507 | 0.0 | 1.79 +Other | | 0.001879 | | | 0.35 + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5657 ave 5657 max 5657 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 149883 ave 149883 max 149883 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.10 b/examples/grid/log.1Dec22.grid.3d.g++.10 new file mode 100644 index 0000000000..816db23d5d --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.10 @@ -0,0 +1,103 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 2 by 5 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.613 | 2.651 | 2.686 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.192284 on 10 procs for 500 steps with 4000 atoms + +Performance: 1123340.176 tau/day, 2600.324 timesteps/s, 10.401 Matom-step/s +94.0% CPU use with 10 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.059331 | 0.090145 | 0.11296 | 7.8 | 46.88 +Neigh | 0.0129 | 0.016371 | 0.019414 | 2.1 | 8.51 +Comm | 0.048952 | 0.07696 | 0.1131 | 9.9 | 40.02 +Output | 0.00012204 | 0.00013855 | 0.00019358 | 0.0 | 0.07 +Modify | 0.0053527 | 0.0062584 | 0.0070699 | 0.9 | 3.25 +Other | | 0.00241 | | | 1.25 + +Nlocal: 400 ave 402 max 398 min +Histogram: 2 0 1 0 0 3 0 3 0 1 +Nghost: 1709.1 ave 1774 max 1663 min +Histogram: 1 2 4 0 0 0 0 0 1 2 +Neighs: 14988.3 ave 15609 max 14496 min +Histogram: 3 1 0 0 1 1 1 2 0 1 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.grid.3d.g++.4 b/examples/grid/log.1Dec22.grid.3d.g++.4 new file mode 100644 index 0000000000..d302d9ab2e --- /dev/null +++ b/examples/grid/log.1Dec22.grid.3d.g++.4 @@ -0,0 +1,103 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 10 10 100 5 5 5 vx vy vz + +# dump grid + +compute ave all property/grid 5 5 5 id ix iy +#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] +#dump_modify ave sort 1 + +#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count + +#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] + +#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 + +# run + +thermo 100 + +run 500 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.748 | 2.797 | 2.844 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 + 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 + 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 + 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 + 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 + 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 +Loop time of 0.198482 on 4 procs for 500 steps with 4000 atoms + +Performance: 1088259.442 tau/day, 2519.119 timesteps/s, 10.076 Matom-step/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13322 | 0.13586 | 0.13838 | 0.5 | 68.45 +Neigh | 0.027201 | 0.027464 | 0.027811 | 0.1 | 13.84 +Comm | 0.025899 | 0.028681 | 0.031618 | 1.4 | 14.45 +Output | 7.6799e-05 | 8.8378e-05 | 0.00011635 | 0.0 | 0.04 +Modify | 0.0050217 | 0.0051246 | 0.0053789 | 0.2 | 2.58 +Other | | 0.001269 | | | 0.64 + +Nlocal: 1000 ave 1002 max 998 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2797.75 ave 2810 max 2790 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 37470.8 ave 38366 max 36995 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 149883 +Ave neighs/atom = 37.47075 +Neighbor list builds = 25 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/grid/log.1Dec22.sph.g++.1 b/examples/grid/log.1Dec22.sph.g++.1 new file mode 100644 index 0000000000..a0d2f4260d --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (3 Nov 2022) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.037 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.755 | 6.755 | 6.755 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 22.4589 on 1 procs for 6000 steps with 12528 atoms + +Performance: 1919.324 tau/day, 267.155 timesteps/s, 3.347 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.365 | 15.365 | 15.365 | 0.0 | 68.41 +Neigh | 5.2774 | 5.2774 | 5.2774 | 0.0 | 23.50 +Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.10 +Output | 0.0011944 | 0.0011944 | 0.0011944 | 0.0 | 0.01 +Modify | 1.6991 | 1.6991 | 1.6991 | 0.0 | 7.57 +Other | | 0.09478 | | | 0.42 + +Nlocal: 12528 ave 12528 max 12528 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 153317 ave 153317 max 153317 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:22 diff --git a/examples/grid/log.1Dec22.sph.g++.12 b/examples/grid/log.1Dec22.sph.g++.12 new file mode 100644 index 0000000000..b2890cee3b --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.12 @@ -0,0 +1,194 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 3 by 4 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.075 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.06 | 5.302 | 6.72 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 5.47224 on 12 procs for 6000 steps with 12528 atoms + +Performance: 7877.181 tau/day, 1096.443 timesteps/s, 13.736 Matom-step/s +99.2% CPU use with 12 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8469 | 3.1632 | 3.4316 | 11.3 | 57.80 +Neigh | 0.56431 | 0.78494 | 0.95346 | 14.2 | 14.34 +Comm | 0.4559 | 0.89439 | 1.4747 | 35.4 | 16.34 +Output | 0.0005864 | 0.00060563 | 0.00074071 | 0.0 | 0.01 +Modify | 0.51006 | 0.57563 | 0.65636 | 4.9 | 10.52 +Other | | 0.05352 | | | 0.98 + +Nlocal: 1044 ave 1046 max 1043 min +Histogram: 2 0 0 9 0 0 0 0 0 1 +Nghost: 244.75 ave 320 max 120 min +Histogram: 2 1 0 1 0 0 1 1 1 5 +Neighs: 12776.4 ave 16885 max 9467 min +Histogram: 1 1 1 2 3 1 0 2 0 1 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:05 diff --git a/examples/grid/log.1Dec22.sph.g++.4 b/examples/grid/log.1Dec22.sph.g++.4 new file mode 100644 index 0000000000..621249ed3a --- /dev/null +++ b/examples/grid/log.1Dec22.sph.g++.4 @@ -0,0 +1,194 @@ +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) +# SPH water over dam + +atom_style sph +dimension 2 +newton on +boundary s s p +units lj + +read_data data.sph +Reading data file ... + orthogonal box = (0 0 -0.001) to (4.001 8.001 0.001) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 15702 atoms + reading velocities ... + 15702 velocities + read_data CPU = 0.043 seconds + +# upper limit of timestep based on CFL-like criterion +# roughly estimate number of timesteps needed for 7.5 seconds + +variable h equal 0.03 +variable c equal 10.0 # soundspeed for Tait's EOS +variable dt equal 0.1*${h}/${c} +variable dt equal 0.1*0.03/${c} +variable dt equal 0.1*0.03/10 +variable nrun equal 15.0/${dt} +variable nrun equal 15.0/0.0003 + +# assign group name "bc" to boundary particles (type 2) +# assign group name "water" to water particles (type 1) + +group bc type 2 +6000 atoms in group bc +group water type 1 +9702 atoms in group water + +# use hybrid pairstyle which does density summation +# with cutoff ${h} every timestep (1) +# use target density of 1000, soundspeed ${c} for Tait's EOS + +pair_style hybrid/overlay sph/rhosum 1 sph/taitwater +pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 ${h} +pair_coeff * * sph/taitwater 1000.0 10 1.0 0.03 +pair_coeff 1 1 sph/rhosum ${h} +pair_coeff 1 1 sph/rhosum 0.03 + +# add gravity. This fix also computes potential energy of mass in gravity field + +fix gfix water gravity -9.81 vector 0 1 0 +fix 2d_fix all enforce2d + +compute rho_peratom all sph/rho/atom +compute e_peratom all sph/e/atom +compute esph all reduce sum c_e_peratom +compute ke all ke +variable etot equal c_esph+c_ke+f_gfix +compute ke_peratom all ke/atom + +# adjust nevery | min. allowed dt | max. allowed dt | +# max. travel distance per dt +# ${dt} ~= CFL criterion 0.1*h/c + +# remove top atoms + +region cut block INF INF 2.5 INF INF INF +delete_atoms region cut +Deleted 3174 atoms, new total = 12528 + +# use a variable timestep + +fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box +fix dtfix all dt/reset 1 NULL 0.0003 0.0005 units box + +# time-integrate position, velocities, +# internal energy and density of water particles + +fix integrate_water_fix water sph + +# time-integrate only internal energy and density of boundary particles + +fix integrate_bc_fix bc sph/stationary + +thermo 500 +thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix +thermo_modify norm no + +# load balancing + +comm_style tiled +fix 100 all balance 100 0.9 rcb + +# fix ave/grid + +fix ave all ave/grid 50 5 250 10 10 1 vx vy + +# dump particles + +#dump dump_id all custom 100 tmp.dump # id type x y z c_ke_peratom +#dump_modify dump_id first yes + +# dump grid + +#compute ave all property/grid 10 10 1 id ix iy +#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*] +#dump_modify ave sort 1 + +# dump image + +#compute 1 all property/atom proc +#variable p atom c_1%10 + +#dump 3 all image 500 tmp.*.png c_ke_peratom type # adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 # center d 0.5 0.5 0.5 size 1024 768 box no 0.0 # grid f_ave:grid:count +#variable colors string # "min blue 0.25 green 0.5 orange 0.75 yellow max red" +#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors} + +# run + +neigh_modify every 5 delay 0 check no +variable skin equal 0.3*${h} +variable skin equal 0.3*0.03 +neighbor ${skin} bin +neighbor 0.009 bin + +run 6000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.039 + ghost atom cutoff = 0.039 + binsize = 0.0195, bins = 205 411 1 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair sph/rhosum, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sph/taitwater, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.607 | 5.957 | 6.474 Mbytes + Step KinEng c_esph v_etot f_gfix Press Time f_dtfix + 0 0 0 19320.854 19320.854 -3.624517 0 0 + 500 1274.8192 226.44643 19320.367 17819.101 754.35811 0.14057754 500 + 1000 2793.9358 410.18897 19320.367 16116.242 1184.8364 0.21912692 1000 + 1500 4227.2566 547.60309 19320.367 14545.508 1290.9567 0.27943572 1500 + 2000 5515.6545 763.42902 19320.367 13041.284 1468.5449 0.33279685 2000 + 2500 6595.5906 1087.0212 19320.368 11637.756 1878.9882 0.38198106 2500 + 3000 7053.147 1574.0538 19320.369 10693.168 2250.759 0.41605101 3000 + 3500 7396.4079 2058.4224 19320.369 9865.539 2517.1665 0.45034972 3500 + 4000 7690.0468 2419.389 19320.369 9210.9336 2615.8142 0.48685712 4000 + 4500 7986.5331 2529.7094 19320.369 8804.1268 2453.9595 0.52464306 4500 + 5000 8206.3658 2497.1242 19320.369 8616.879 1998.6296 0.56308208 5000 + 5500 8264.0602 2487.5778 19320.369 8568.7309 1614.3683 0.60225589 5500 + 6000 8185.7128 2570.3178 19320.369 8564.3383 1463.8307 0.64295437 6000 +Loop time of 8.44486 on 4 procs for 6000 steps with 12528 atoms + +Performance: 5104.390 tau/day, 710.492 timesteps/s, 8.901 Matom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.3618 | 5.4752 | 5.5857 | 3.5 | 64.83 +Neigh | 1.607 | 1.7333 | 1.8496 | 6.6 | 20.53 +Comm | 0.36438 | 0.60163 | 0.70886 | 18.0 | 7.12 +Output | 0.00062026 | 0.00064412 | 0.00071499 | 0.0 | 0.01 +Modify | 0.57676 | 0.59785 | 0.60941 | 1.6 | 7.08 +Other | | 0.03618 | | | 0.43 + +Nlocal: 3132 ave 3134 max 3131 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 248.25 ave 333 max 165 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 38329.2 ave 41127 max 35425 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 153317 +Ave neighs/atom = 12.237947 +Neighbor list builds = 1200 +Dangerous builds not checked + +Total wall time: 0:00:08 diff --git a/examples/mc/FeCu.pasianot.eamfs b/examples/mc/FeCu.pasianot.eamfs new file mode 100644 index 0000000000..a5633bacaf --- /dev/null +++ b/examples/mc/FeCu.pasianot.eamfs @@ -0,0 +1,9007 @@ +Fe-Cu potential by Pasianot and Malerba, JNM 360, 118 (2007) +Fe potential by Mendelev, Cu potential by Mishin +PE, 05/27/2009 +2 Fe Cu +5000 0.3000000000E-02 5000 0.1101358000E-02 5.506790000 +26 55.847 2.8553 BCC + 0.000000000000000e+00 -2.502338715878852e-01 -3.915852477615788e-01 -4.541520341263603e-01 -5.270235795086948e-01 + -5.820137813191907e-01 -6.334511319245772e-01 -6.793141998726575e-01 -7.215324706414761e-01 -7.606131975312557e-01 + -7.970827725223445e-01 -8.313329919387222e-01 -8.636549303943222e-01 -8.942886450128376e-01 -9.234251076248214e-01 + -9.512229825062409e-01 -9.778144791806214e-01 -1.003311523498760e+00 -1.027809755065672e+00 -1.051391697497198e+00 + -1.074129154477209e+00 -1.096085058497037e+00 -1.117314932647117e+00 -1.137868055905411e+00 -1.157788403784776e+00 + -1.177115413961566e+00 -1.195884611609660e+00 -1.214128134799185e+00 -1.231875173682360e+00 -1.249152335150178e+00 + 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3.831619054451844e-06 3.526171867329301e-06 3.239191795736605e-06 + 2.969937588951011e-06 2.717681500741784e-06 2.481709407466100e-06 2.261320925180209e-06 2.055829525795500e-06 + 1.864562652302898e-06 1.686861833089476e-06 1.522082795376040e-06 1.369595577795470e-06 1.228784642139583e-06 + 1.099048984296453e-06 9.798022444005176e-07 8.704728162202638e-07 7.705039558045239e-07 6.793538894085495e-07 + 5.964959207232716e-07 5.214185374261972e-07 4.536255170762997e-07 3.926360323718992e-07 3.379847557905782e-07 + 2.892219636309980e-07 2.459136394743678e-07 2.076415770831476e-07 1.740034827551796e-07 1.446130771489680e-07 + 1.191001965971448e-07 9.711089392338240e-08 7.830753877772406e-08 6.236891750520262e-08 4.899033256143233e-08 + 3.788370148843949e-08 2.877765546375461e-08 2.141763743456902e-08 1.556599984873186e-08 1.100210199335999e-08 + 7.522406951322013e-09 4.940578185333285e-09 3.087575758547594e-09 1.811752200079959e-09 9.789480231116246e-10 + 4.725869026137805e-10 1.937705190701948e-10 6.137307387111768e-11 1.213548138731746e-11 7.592420426160233e-13 diff --git a/examples/mc/in.sgcmc.eam b/examples/mc/in.sgcmc.eam new file mode 100644 index 0000000000..c649da8e8f --- /dev/null +++ b/examples/mc/in.sgcmc.eam @@ -0,0 +1,48 @@ +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +create_box 2 box +create_atoms 1 box +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +velocity all create ${double_temp} 428459 dist gaussian + +# what and how to run +fix integrate all npt & + temp ${temperature} ${temperature} 1.7 & + aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} & + randseed 324234 & + variance ${kappa} ${target_concentration} + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press & + lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 diff --git a/examples/mc/log.13Dec22.sgcmc.eam.g++.1 b/examples/mc/log.13Dec22.sgcmc.eam.g++.1 new file mode 100644 index 0000000000..4c242f266a --- /dev/null +++ b/examples/mc/log.13Dec22.sgcmc.eam.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) + using 1 OpenMP thread(s) per MPI task +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable temperature_mc equal 700 +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +Lattice spacing in x,y,z = 2.88 2.88 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +region box block 0 20 0 ${size} 0 ${size} +region box block 0 20 0 20 0 ${size} +region box block 0 20 0 20 0 20 +create_box 2 box +Created orthogonal box = (0 0 0) to (57.6 57.6 57.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 16000 atoms + using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6) + create_atoms CPU = 0.001 seconds +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +variable double_temp equal 700*2 +velocity all create ${double_temp} 428459 dist gaussian +velocity all create 1400 428459 dist gaussian + +# what and how to run +fix integrate all npt temp ${temperature} ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 700 1.7 aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 0.02 + SGC - Number of MD timesteps: 100 + SGC - Fraction of swap atoms: 0.2 + SGC - Temperature: %f + SGC - Chemical potential of species 2: -0.7 + SGC - Random number seed: 324234 + SGC - Kappa: 1000 + SGC - Target concentration of species 2: 0.02 + SGC - Target concentration of species 1: 0.98 + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 + SGC - Interaction radius: 5.50679 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 16 16 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix sgcmc, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes + Step Temp Atoms PotEng Press Lx Ly Lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] + 0 1400 16000 -65889.786 -28854.541 57.6 57.6 57.6 0 0 1 0 + 100 734.32713 16000 -64514.143 5439.4277 57.327173 57.322333 57.318848 12 3188 0.99925 0.00075 + 200 678.63428 16000 -64386.224 -920.7819 57.423954 57.409111 57.412727 22 3178 0.997875 0.002125 + 300 683.24749 16000 -64370.598 -1609.0429 57.427441 57.424568 57.426831 20 3180 0.996625 0.003375 + 400 689.28007 16000 -64359.115 2489.3933 57.376537 57.379856 57.372895 27 3173 0.9949375 0.0050625 + 500 693.85333 16000 -64337.222 -1935.9815 57.435754 57.43493 57.427453 18 3182 0.9938125 0.0061875 + 600 693.52855 16000 -64314.465 380.8264 57.410314 57.397604 57.408337 21 3179 0.9925 0.0075 + 700 690.62721 16000 -64284.369 208.21986 57.412407 57.407285 57.410684 31 3169 0.9905625 0.0094375 + 800 687.08129 16000 -64244.443 -936.31731 57.425765 57.438983 57.421321 31 3169 0.988625 0.011375 + 900 696.07347 16000 -64230.523 932.65537 57.414588 57.413865 57.402817 27 3173 0.9869375 0.0130625 + 1000 691.70667 16000 -64194.151 -690.02055 57.429033 57.420053 57.443245 23 3177 0.9855 0.0145 + 1100 691.21797 16000 -64169.016 -86.623524 57.42147 57.424262 57.436841 35 3165 0.9833125 0.0166875 + 1200 691.27155 16000 -64134.443 411.68129 57.425111 57.432481 57.4118 42 3158 0.9806875 0.0193125 + 1300 693.76194 16000 -64098.615 -943.9013 57.446704 57.448382 57.440727 64 3136 0.9800625 0.0199375 + 1400 691.16411 16000 -64080.423 1248.7921 57.417118 57.409651 57.435099 104 3096 0.9799375 0.0200625 + 1500 694.49681 16000 -64084.428 -179.5269 57.440533 57.432581 57.434409 68 3132 0.9799375 0.0200625 + 1600 697.58329 16000 -64089.682 -761.14401 57.450616 57.450654 57.422293 97 3103 0.98 0.02 + 1700 697.57549 16000 -64090.2 1370.3938 57.399319 57.423969 57.426788 85 3115 0.9801875 0.0198125 + 1800 694.18435 16000 -64083.812 -1381.5398 57.446114 57.438096 57.475109 84 3116 0.9799375 0.0200625 + 1900 702.82577 16000 -64096.005 918.83968 57.452789 57.404638 57.408161 70 3130 0.9799375 0.0200625 + 2000 696.02963 16000 -64080.059 276.99031 57.443085 57.452012 57.403928 81 3119 0.980125 0.019875 +Loop time of 48.793 on 1 procs for 2000 steps with 16000 atoms + +Performance: 8.854 ns/day, 2.711 hours/ns, 40.989 timesteps/s, 655.831 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 47.46 | 47.46 | 47.46 | 0.0 | 97.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.27 +Output | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.00 +Modify | 1.0996 | 1.0996 | 1.0996 | 0.0 | 2.25 +Other | | 0.0993 | | | 0.20 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17201 ave 17201 max 17201 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.344e+06 ave 1.344e+06 max 1.344e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.688e+06 ave 2.688e+06 max 2.688e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2688000 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:48 diff --git a/examples/mc/log.13Dec22.sgcmc.eam.g++.4 b/examples/mc/log.13Dec22.sgcmc.eam.g++.4 new file mode 100644 index 0000000000..403a40ebae --- /dev/null +++ b/examples/mc/log.13Dec22.sgcmc.eam.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (3 Nov 2022) + using 1 OpenMP thread(s) per MPI task +# general variables +variable temperature equal 700 +variable size equal 20 + +# variables for 'fix sgcmc' +variable nsteps_mc equal 100 +variable swap_fraction equal 0.2 +variable temperature_mc equal ${temperature} +variable temperature_mc equal 700 +variable deltamu equal -0.70 +variable target_concentration equal 0.02 +variable kappa equal 1e3 + +# general settings +units metal +atom_style atomic + +# set up structure +boundary p p p +lattice bcc 2.88 +Lattice spacing in x,y,z = 2.88 2.88 2.88 +region box block 0 ${size} 0 ${size} 0 ${size} +region box block 0 20 0 ${size} 0 ${size} +region box block 0 20 0 20 0 ${size} +region box block 0 20 0 20 0 20 +create_box 2 box +Created orthogonal box = (0 0 0) to (57.6 57.6 57.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 16000 atoms + using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6) + create_atoms CPU = 0.001 seconds +reset_timestep 0 +timestep 0.0025 + +# set up interaction +pair_style eam/fs +pair_coeff * * FeCu.pasianot.eamfs Fe Cu + +# initialize velocities +variable double_temp equal ${temperature}*2 +variable double_temp equal 700*2 +velocity all create ${double_temp} 428459 dist gaussian +velocity all create 1400 428459 dist gaussian + +# what and how to run +fix integrate all npt temp ${temperature} ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 ${temperature} 1.7 aniso 0.0 0.0 1.5 +fix integrate all npt temp 700 700 1.7 aniso 0.0 0.0 1.5 +fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 ${deltamu} randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance ${kappa} ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 ${target_concentration} +fix mc all sgcmc 100 0.2 700 -0.7 randseed 324234 variance 1000 0.02 + SGC - Number of MD timesteps: 100 + SGC - Fraction of swap atoms: 0.2 + SGC - Temperature: %f + SGC - Chemical potential of species 2: -0.7 + SGC - Random number seed: 324234 + SGC - Kappa: 1000 + SGC - Target concentration of species 2: 0.02 + SGC - Target concentration of species 1: 0.98 + +# set up output +thermo 100 +thermo_style custom step temp atoms pe press lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] +#dump 1 all custom 200 mc.*.dump id type x y z + +run 2000 + SGC - Interaction radius: 5.50679 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 16 16 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix sgcmc, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.809 | 7.809 | 7.809 Mbytes + Step Temp Atoms PotEng Press Lx Ly Lz f_mc[1] f_mc[2] f_mc[3] f_mc[4] + 0 1400 16000 -65889.786 -28854.541 57.6 57.6 57.6 0 0 1 0 + 100 741.39222 16000 -64528.923 5317.2919 57.324639 57.32318 57.314928 19 3181 0.9988125 0.0011875 + 200 691.21024 16000 -64405.429 -1238.5107 57.421346 57.415516 57.412006 16 3184 0.9978125 0.0021875 + 300 686.85178 16000 -64377.312 -1816.799 57.424469 57.424335 57.425065 25 3175 0.996375 0.003625 + 400 690.93203 16000 -64358.609 2211.7763 57.376246 57.38185 57.381742 16 3184 0.995375 0.004625 + 500 696.77972 16000 -64350.3 -1583.8383 57.432929 57.426928 57.425935 22 3178 0.994125 0.005875 + 600 694.13567 16000 -64320.831 144.2514 57.420097 57.403531 57.401394 19 3181 0.9930625 0.0069375 + 700 691.79625 16000 -64295.155 384.47869 57.410637 57.412957 57.40707 25 3175 0.991625 0.008375 + 800 692.12887 16000 -64270.053 -764.91901 57.415576 57.43037 57.428708 21 3179 0.9903125 0.0096875 + 900 693.26555 16000 -64249.904 666.65335 57.408245 57.407059 57.417437 34 3166 0.9885625 0.0114375 + 1000 697.97016 16000 -64230.234 -562.91022 57.432317 57.424316 57.423668 28 3172 0.9868125 0.0131875 + 1100 686.52149 16000 -64177.536 -267.21801 57.429 57.434594 57.419878 35 3165 0.984875 0.015125 + 1200 691.55047 16000 -64156.268 810.17844 57.422282 57.413529 57.422883 37 3163 0.9828125 0.0171875 + 1300 691.91944 16000 -64124.602 -1012.7184 57.441793 57.433848 57.446947 32 3168 0.9810625 0.0189375 + 1400 701.78807 16000 -64116.475 180.93518 57.425156 57.438679 57.419575 76 3124 0.9799375 0.0200625 + 1500 692.75501 16000 -64080.481 176.96902 57.429275 57.442405 57.426519 81 3119 0.980125 0.019875 + 1600 694.11818 16000 -64083.435 -785.49617 57.442143 57.432114 57.458304 86 3114 0.98 0.02 + 1700 697.72576 16000 -64088.874 1227.5194 57.423225 57.408678 57.427056 75 3125 0.9800625 0.0199375 + 1800 697.24171 16000 -64086.742 -1166.4832 57.447168 57.47416 57.425229 67 3133 0.98025 0.01975 + 1900 699.53558 16000 -64092.97 214.99908 57.425459 57.437864 57.431139 86 3114 0.98025 0.01975 + 2000 699.00277 16000 -64089.117 978.69672 57.429266 57.39107 57.448289 81 3119 0.9798125 0.0201875 +Loop time of 15.2907 on 4 procs for 2000 steps with 16000 atoms + +Performance: 28.252 ns/day, 0.849 hours/ns, 130.798 timesteps/s, 2.093 Matom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.31 | 14.404 | 14.479 | 1.6 | 94.20 +Neigh | 0.090756 | 0.091006 | 0.091258 | 0.1 | 0.60 +Comm | 0.27623 | 0.35113 | 0.44457 | 10.4 | 2.30 +Output | 0.0006002 | 0.0013338 | 0.0035331 | 3.5 | 0.01 +Modify | 0.38023 | 0.38128 | 0.38228 | 0.2 | 2.49 +Other | | 0.06148 | | | 0.40 + +Nlocal: 4000 ave 4017 max 3970 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 8274.75 ave 8305 max 8257 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 311257 ave 313506 max 308273 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +FullNghs: 622514 ave 626251 max 616896 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 2490056 +Ave neighs/atom = 155.6285 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/mliap/mliap_pytorch_Ta06A_kokkos.py b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py new file mode 100644 index 0000000000..da0d3fcaff --- /dev/null +++ b/examples/mliap/mliap_pytorch_Ta06A_kokkos.py @@ -0,0 +1,104 @@ +# Demonstrate how to load a model from the python side. +# This is essentially the same as in.mliap.pytorch.Ta06A +# except that python is the driving program, and lammps +# is in library mode. + +before_loading =\ +"""# Demonstrate MLIAP/PyTorch interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +mliap model mliappy LATER & +descriptor sna Ta06A.mliap.descriptor +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff * * mliap Ta +""" +after_loading =\ +""" + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +""" + +import lammps + +lmp = lammps.lammps(cmdargs=['-k', 'on', 'g', '1', '-sf', 'kk', '-pk', 'kokkos', 'neigh', 'full', 'newton', 'on', '-echo', 'both']) + +# Before defining the pair style, one must do the following: +import lammps.mliap +lammps.mliap.activate_mliappy_kokkos(lmp) +# Otherwise, when running lammps in library mode, +# you will get an error: +# "ERROR: Loading MLIAPPY coupling module failure." + +# Setup the simulation and declare an empty model +# by specifying model filename as "LATER" +lmp.commands_string(before_loading) + +# Define the model however you like. In this example +# we load it from disk: +import torch +model = torch.load('Ta06A.mliap.pytorch.model.pt') + +# Connect the PyTorch model to the mliap pair style. +lammps.mliap.load_model_kokkos(model) + +# run the simulation with the mliap pair style +lmp.commands_string(after_loading) diff --git a/examples/ttm/in.ttm.grid b/examples/ttm/in.ttm.grid index 2e3c622823..5c3b9c41fb 100644 --- a/examples/ttm/in.ttm.grid +++ b/examples/ttm/in.ttm.grid @@ -40,4 +40,22 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave & +# c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.1 b/examples/ttm/log.1Dec22.ttm.grid.g++.1 similarity index 53% rename from examples/ttm/log.26Aug21.ttm.grid.g++.1 rename to examples/ttm/log.1Dec22.ttm.grid.g++.1 index a576583557..9d4a91cf55 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.1 +++ b/examples/ttm/log.1Dec22.ttm.grid.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Jul 2021) +LAMMPS (3 Nov 2022) units metal atom_style atomic boundary p p p @@ -6,7 +6,7 @@ boundary p p p variable latc equal 2.87 lattice bcc ${latc} lattice bcc 2.87 -Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000 +Lattice spacing in x,y,z = 2.87 2.87 2.87 variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 @@ -22,7 +22,7 @@ region sim_box block -10 10 -10 10 ${zmin} ${zmax} units latti region sim_box block -10 10 -10 10 -10 ${zmax} units lattice region sim_box block -10 10 -10 10 -10 10 units lattice create_box 1 sim_box -Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) +Created orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) 1 by 1 by 1 MPI processor grid region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice @@ -33,14 +33,14 @@ region atom_box block -10 10 -10 10 -10 ${zmax} units lattice region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms - using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) - create_atoms CPU = 0.005 seconds + using lattice units in orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) + create_atoms CPU = 0.002 seconds mass 1 55.845 -include pot_iron.mod pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe +Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes @@ -58,9 +58,26 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 Neighbor list info ... - update every 5 steps, delay 0 steps, check yes + update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.524 ghost atom cutoff = 6.524 @@ -72,42 +89,42 @@ Neighbor list info ... stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes -Step Temp TotEng f_twotemp[1] f_twotemp[2] - 0 0 -68483.52254543516 371.9188105082105 0 - 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 - 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 - 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 - 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 - 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 - 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 - 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 - 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 - 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 - 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 -Loop time of 14.8767 on 1 procs for 1000 steps with 16000 atoms + Step Temp TotEng f_twotemp[1] f_twotemp[2] + 0 0 -68483.52254543516 371.9188105082105 0 + 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 + 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 + 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 + 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 + 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 + 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 + 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 + 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 + 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 + 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 +Loop time of 5.99191 on 1 procs for 1000 steps with 16000 atoms -Performance: 0.581 ns/day, 41.324 hours/ns, 67.219 timesteps/s +Performance: 1.442 ns/day, 16.644 hours/ns, 166.892 timesteps/s, 2.670 Matom-step/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.759 | 13.759 | 13.759 | 0.0 | 92.49 +Pair | 5.3136 | 5.3136 | 5.3136 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.59 -Output | 0.00063941 | 0.00063941 | 0.00063941 | 0.0 | 0.00 -Modify | 0.98561 | 0.98561 | 0.98561 | 0.0 | 6.63 -Other | | 0.04396 | | | 0.30 +Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.60 +Output | 0.00049119 | 0.00049119 | 0.00049119 | 0.0 | 0.01 +Modify | 0.62365 | 0.62365 | 0.62365 | 0.0 | 10.41 +Other | | 0.01844 | | | 0.31 -Nlocal: 16000.0 ave 16000 max 16000 min +Nlocal: 16000 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 13449.0 ave 13449 max 13449 min +Nghost: 13449 ave 13449 max 13449 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 896000.0 ave 896000 max 896000 min +Neighs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 -Ave neighs/atom = 56.000000 +Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:14 +Total wall time: 0:00:06 diff --git a/examples/ttm/log.26Aug21.ttm.grid.g++.4 b/examples/ttm/log.1Dec22.ttm.grid.g++.4 similarity index 51% rename from examples/ttm/log.26Aug21.ttm.grid.g++.4 rename to examples/ttm/log.1Dec22.ttm.grid.g++.4 index b603c66df9..4bcce5365e 100644 --- a/examples/ttm/log.26Aug21.ttm.grid.g++.4 +++ b/examples/ttm/log.1Dec22.ttm.grid.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (30 Jul 2021) +LAMMPS (3 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) units metal atom_style atomic boundary p p p @@ -6,7 +7,7 @@ boundary p p p variable latc equal 2.87 lattice bcc ${latc} lattice bcc 2.87 -Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000 +Lattice spacing in x,y,z = 2.87 2.87 2.87 variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 @@ -22,7 +23,7 @@ region sim_box block -10 10 -10 10 ${zmin} ${zmax} units latti region sim_box block -10 10 -10 10 -10 ${zmax} units lattice region sim_box block -10 10 -10 10 -10 10 units lattice create_box 1 sim_box -Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) +Created orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) 1 by 2 by 2 MPI processor grid region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice @@ -33,14 +34,14 @@ region atom_box block -10 10 -10 10 -10 ${zmax} units lattice region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms - using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) - create_atoms CPU = 0.002 seconds + using lattice units in orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) + create_atoms CPU = 0.001 seconds mass 1 55.845 -include pot_iron.mod pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe +Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes @@ -58,9 +59,26 @@ thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" +# dump output + +#compute 1 all property/grid 10 10 10 id ix iy iz +#dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data +#dump_modify 1 sort 1 + +#compute 10 all property/grid 10 10 10 id xc yc zc +#fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data + +#dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data +#dump_modify ave sort id + +#dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data +#dump_modify vtk sort id buffer no + +# run simulation + run 1000 Neighbor list info ... - update every 5 steps, delay 0 steps, check yes + update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.524 ghost atom cutoff = 6.524 @@ -72,42 +90,42 @@ Neighbor list info ... stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.843 | 4.843 | 4.843 Mbytes -Step Temp TotEng f_twotemp[1] f_twotemp[2] - 0 0 -68483.52254530673 371.9188105082186 0 - 100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087 - 200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593 - 300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804 - 400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003 - 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578 - 600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884 - 700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855 - 800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265 - 900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941 - 1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343 -Loop time of 4.95173 on 4 procs for 1000 steps with 16000 atoms + Step Temp TotEng f_twotemp[1] f_twotemp[2] + 0 0 -68483.52254530673 371.9188105082186 0 + 100 16.95536995775684 -68446.64765713879 334.7745598327931 0.3602932995006087 + 200 27.82619298359641 -68413.48663012494 301.6568409464847 0.2922875754523593 + 300 32.28660976355901 -68383.41369945828 271.6030085280586 0.26987388247804 + 400 33.33119316198579 -68356.74598240001 244.9747750036311 0.2061586600914003 + 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794578 + 600 39.58922469808521 -68311.03191758461 199.2602622784512 0.2310303196166884 + 700 45.34652315787151 -68291.65247941404 179.9297699858464 0.1438135463248855 + 800 49.66707856481075 -68274.98092841901 163.2540575286425 0.1600890300738265 + 900 52.17692450487317 -68259.8031091165 148.1017576370548 0.1177316234407941 + 1000 54.24228199265479 -68245.58589458198 133.8816957314364 0.1314999893461343 +Loop time of 2.16917 on 4 procs for 1000 steps with 16000 atoms -Performance: 1.745 ns/day, 13.755 hours/ns, 201.949 timesteps/s -98.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.983 ns/day, 6.025 hours/ns, 461.006 timesteps/s, 7.376 Matom-step/s +97.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.1159 | 4.2665 | 4.4446 | 7.1 | 86.16 +Pair | 1.8638 | 1.8826 | 1.9014 | 1.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.14618 | 0.32518 | 0.47663 | 25.8 | 6.57 -Output | 0.00030633 | 0.00034695 | 0.00044693 | 0.0 | 0.01 -Modify | 0.33258 | 0.3333 | 0.33402 | 0.1 | 6.73 -Other | | 0.0264 | | | 0.53 +Comm | 0.057938 | 0.076258 | 0.094755 | 4.8 | 3.52 +Output | 0.00020722 | 0.00022911 | 0.00029186 | 0.0 | 0.01 +Modify | 0.20222 | 0.20238 | 0.20256 | 0.0 | 9.33 +Other | | 0.007738 | | | 0.36 -Nlocal: 4000.00 ave 4000 max 4000 min +Nlocal: 4000 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6329.00 ave 6329 max 6329 min +Nghost: 6329 ave 6329 max 6329 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 224000.0 ave 227436 max 220450 min +Neighs: 224000 ave 227436 max 220450 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 896000 -Ave neighs/atom = 56.000000 +Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:02 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 3ab7a26d25..de25200d87 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -35,7 +35,7 @@ MODULE LIBLAMMPS USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, C_ASSOCIATED, & C_LOC, c_int, c_int64_t, c_char, c_null_char, c_double, c_size_t, & - C_F_POINTER + C_F_POINTER, c_funptr, C_FUNLOC IMPLICIT NONE PRIVATE @@ -55,7 +55,7 @@ MODULE LIBLAMMPS LAMMPS_DOUBLE_2D = 3, & ! two-dimensional 64-bit double array LAMMPS_INT64 = 4, & ! 64-bit integer (or array) LAMMPS_INT64_2D = 5, & ! two-dimensional 64-bit integer array - LAMMPS_STRING = 6, & ! C-String + LAMMPS_STRING = 6, & ! string LMP_STYLE_GLOBAL = 0, & ! request global compute/fix/etc. data LMP_STYLE_ATOM = 1, & ! request per-atom compute/fix/etc. data LMP_STYLE_LOCAL = 2, & ! request local compute/fix/etc. data @@ -64,7 +64,7 @@ MODULE LIBLAMMPS LMP_TYPE_ARRAY = 2, & ! request array LMP_SIZE_VECTOR = 3, & ! request size of vector LMP_SIZE_ROWS = 4, & ! request rows (actually columns) - LMP_SIZE_COLS = 5, & ! request colums (actually rows) + LMP_SIZE_COLS = 5, & ! request columns (actually rows) LMP_ERROR_WARNING = 0, & ! call Error::warning() LMP_ERROR_ONE = 1, & ! call Error::one() (from this MPI rank) LMP_ERROR_ALL = 2, & ! call Error::all() (from all MPI ranks) @@ -75,6 +75,9 @@ MODULE LIBLAMMPS LMP_VAR_VECTOR = 2, & ! vector variables LMP_VAR_STRING = 3 ! string variables (everything else) + ! Constants we set once (in the constructor) and never need to check again + INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT + ! "Constants" to use with extract_compute and friends TYPE lammps_style INTEGER(c_int) :: global, atom, local @@ -132,7 +135,24 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_gather_bonds_big GENERIC :: gather_bonds => lmp_gather_bonds_small, & lmp_gather_bonds_big -! + PROCEDURE, PRIVATE :: lmp_gather_int + PROCEDURE, PRIVATE :: lmp_gather_double + GENERIC :: gather => lmp_gather_int, lmp_gather_double + PROCEDURE, PRIVATE :: lmp_gather_concat_int + PROCEDURE, PRIVATE :: lmp_gather_concat_double + GENERIC :: gather_concat => lmp_gather_concat_int, & + lmp_gather_concat_double + PROCEDURE, PRIVATE :: lmp_gather_subset_int + PROCEDURE, PRIVATE :: lmp_gather_subset_double + GENERIC :: gather_subset => lmp_gather_subset_int, & + lmp_gather_subset_double + PROCEDURE, PRIVATE :: lmp_scatter_int + PROCEDURE, PRIVATE :: lmp_scatter_double + GENERIC :: scatter => lmp_scatter_int, lmp_scatter_double + PROCEDURE, PRIVATE :: lmp_scatter_subset_int + PROCEDURE, PRIVATE :: lmp_scatter_subset_double + GENERIC :: scatter_subset => lmp_scatter_subset_int, & + lmp_scatter_subset_double PROCEDURE, PRIVATE :: lmp_create_atoms_int PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig GENERIC :: create_atoms => lmp_create_atoms_int, & @@ -171,7 +191,19 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_decode_image_flags_bigbig GENERIC :: decode_image_flags => lmp_decode_image_flags, & lmp_decode_image_flags_bigbig -! + PROCEDURE :: set_fix_external_callback => lmp_set_fix_external_callback + PROCEDURE :: fix_external_get_force => lmp_fix_external_get_force + PROCEDURE :: fix_external_set_energy_global & + => lmp_fix_external_set_energy_global + PROCEDURE :: fix_external_set_virial_global & + => lmp_fix_external_set_virial_global + PROCEDURE :: fix_external_set_energy_peratom & + => lmp_fix_external_set_energy_peratom + PROCEDURE :: fix_external_set_virial_peratom & + => lmp_fix_external_set_virial_peratom + PROCEDURE :: fix_external_set_vector_length & + => lmp_fix_external_set_vector_length + PROCEDURE :: fix_external_set_vector => lmp_fix_external_set_vector PROCEDURE :: flush_buffers => lmp_flush_buffers PROCEDURE :: is_running => lmp_is_running PROCEDURE :: force_timeout => lmp_force_timeout @@ -261,6 +293,54 @@ MODULE LIBLAMMPS assign_int64_to_lammps_image_data END INTERFACE + ! Interface templates for fix external callbacks + ABSTRACT INTERFACE + SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal) + IMPORT :: c_int, c_double + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int), INTENT(IN) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_smallsmall + SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal) + IMPORT :: c_int, c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int64_t), INTENT(IN) :: timestep + INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_smallbig + SUBROUTINE external_callback_bigbig(caller, timestep, ids, x, fexternal) + IMPORT :: c_double, c_int64_t + CLASS(*), INTENT(INOUT) :: caller + INTEGER(c_int64_t), INTENT(IN) :: timestep + INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: ids + REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x + REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal + END SUBROUTINE external_callback_bigbig + END INTERFACE + + ! Derived type for fix external callback data + TYPE fix_external_data + CHARACTER(LEN=:), ALLOCATABLE :: id + PROCEDURE(external_callback_smallsmall), NOPASS, POINTER :: & + callback_smallsmall => NULL() + PROCEDURE(external_callback_smallbig), NOPASS, POINTER :: & + callback_smallbig => NULL() + PROCEDURE(external_callback_bigbig), NOPASS, POINTER :: & + callback_bigbig => NULL() + CLASS(*), POINTER :: caller => NULL() + CLASS(lammps), POINTER :: lammps_instance => NULL() + END TYPE fix_external_data + ! constructor to make Fortran 2003 compilers happy (F2008 should be OK) + INTERFACE fix_external_data + MODULE PROCEDURE construct_fix_external_data + END INTERFACE fix_external_data + + ! Array used to store Fortran-facing callback functions for fix external + TYPE(fix_external_data), DIMENSION(:), ALLOCATABLE, TARGET, SAVE :: ext_data + ! interface definitions for calling functions in library.cpp INTERFACE FUNCTION lammps_open(argc, argv, comm) BIND(C,name='lammps_open_fortran') @@ -493,13 +573,42 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: handle, data END SUBROUTINE lammps_gather_bonds - !SUBROUTINE lammps_gather + SUBROUTINE lammps_gather(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_gather - !SUBROUTINE lammps_gather_concat + SUBROUTINE lammps_gather_concat(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_gather_concat - !SUBROUTINE lammps_gather_subset + SUBROUTINE lammps_gather_subset(handle, name, type, count, ndata, ids, & + data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, ids, data + INTEGER(c_int), VALUE :: type, count, ndata + END SUBROUTINE lammps_gather_subset - !SUBROUTINE lammps_scatter_subset + SUBROUTINE lammps_scatter(handle, name, type, count, data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, data + INTEGER(c_int), VALUE :: type, count + END SUBROUTINE lammps_scatter + + SUBROUTINE lammps_scatter_subset(handle, name, type, count, ndata, ids, & + data) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, name, ids, data + INTEGER(c_int), VALUE :: count, ndata, type + END SUBROUTINE lammps_scatter_subset FUNCTION lammps_create_atoms(handle, n, id, type, x, v, image, bexpand) & BIND(C) @@ -705,15 +814,55 @@ MODULE LIBLAMMPS ! It is re-written in Fortran below. It was easier to do the same for ! lammps_decode_image_flags's equivalent. - !SUBROUTINE lammps_set_fix_external_callback ! may have trouble.... - !FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:) + SUBROUTINE lammps_set_fix_external_callback(handle, id, funcptr, ptr) & + BIND(C) + IMPORT :: c_ptr, c_funptr + TYPE(c_ptr), VALUE :: handle, id, ptr + TYPE(c_funptr), VALUE :: funcptr + END SUBROUTINE lammps_set_fix_external_callback - !SUBROUTINE lammps_fix_external_set_energy_global - !SUBROUTINE lammps_fix_external_set_energy_peratom - !SUBROUTINE lammps_fix_external_set_virial_global - !SUBROUTINE lammps_fix_external_set_virial_peratom - !SUBROUTINE lammps_fix_external_set_vector_length - !SUBROUTINE lammps_fix_external_set_vector + FUNCTION lammps_fix_external_get_force(handle, id) BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id + TYPE(c_ptr) :: lammps_fix_external_get_force + END FUNCTION lammps_fix_external_get_force + + SUBROUTINE lammps_fix_external_set_energy_global(handle, id, eng) BIND(C) + IMPORT :: c_ptr, c_double + TYPE(c_ptr), VALUE :: handle, id + REAL(c_double), VALUE :: eng + END SUBROUTINE lammps_fix_external_set_energy_global + + SUBROUTINE lammps_fix_external_set_virial_global(handle, id, virial) & + BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, virial + END SUBROUTINE lammps_fix_external_set_virial_global + + SUBROUTINE lammps_fix_external_set_energy_peratom(handle, id, eng) BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, eng + END SUBROUTINE lammps_fix_external_set_energy_peratom + + SUBROUTINE lammps_fix_external_set_virial_peratom(handle, id, virial) & + BIND(C) + IMPORT :: c_ptr + TYPE(c_ptr), VALUE :: handle, id, virial + END SUBROUTINE lammps_fix_external_set_virial_peratom + + SUBROUTINE lammps_fix_external_set_vector_length(handle, id, length) & + BIND(C) + IMPORT :: c_ptr, c_int + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: length + END SUBROUTINE lammps_fix_external_set_vector_length + + SUBROUTINE lammps_fix_external_set_vector(handle, id, idx, val) BIND(C) + IMPORT :: c_ptr, c_int, c_double + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: idx + REAL(c_double), VALUE :: val + END SUBROUTINE lammps_fix_external_set_vector SUBROUTINE lammps_flush_buffers(handle) BIND(C) IMPORT :: c_ptr @@ -784,28 +933,28 @@ CONTAINS INTEGER(c_int) :: i, c_comm, argc IF (PRESENT(args)) THEN - ! convert fortran argument list to c style - argc = SIZE(args) - ALLOCATE(argv(argc)) - DO i=1, argc - argv(i) = f2c_string(args(i)) - END DO + ! convert fortran argument list to c style + argc = SIZE(args) + ALLOCATE(argv(argc)) + DO i=1, argc + argv(i) = f2c_string(args(i)) + END DO ELSE - argc = 1 - ALLOCATE(argv(1)) - argv(1) = f2c_string("liblammps") + argc = 1 + ALLOCATE(argv(1)) + argv(1) = f2c_string("liblammps") ENDIF IF (PRESENT(comm)) THEN - c_comm = comm - lmp_open%handle = lammps_open(argc, argv, c_comm) + c_comm = comm + lmp_open%handle = lammps_open(argc, argv, c_comm) ELSE - lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr) + lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr) END IF ! Clean up allocated memory DO i=1, argc - CALL lammps_free(argv(i)) + CALL lammps_free(argv(i)) END DO DEALLOCATE(argv) @@ -816,6 +965,11 @@ CONTAINS lmp_open%type%scalar = LMP_TYPE_SCALAR lmp_open%type%vector = LMP_TYPE_VECTOR lmp_open%type%array = LMP_TYPE_ARRAY + + ! Assign constants for bigint and tagint for use elsewhere + SIZE_TAGINT = lmp_extract_setting(lmp_open, 'tagint') + SIZE_BIGINT = lmp_extract_setting(lmp_open, 'bigint') + SIZE_IMAGEINT = lmp_extract_setting(lmp_open, 'imageint') END FUNCTION lmp_open ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() @@ -826,10 +980,10 @@ CONTAINS CALL lammps_close(self%handle) IF (PRESENT(finalize)) THEN - IF (finalize) THEN - CALL lammps_kokkos_finalize() - CALL lammps_mpi_finalize() - END IF + IF (finalize) THEN + CALL lammps_kokkos_finalize() + CALL lammps_mpi_finalize() + END IF END IF END SUBROUTINE lmp_close @@ -997,7 +1151,7 @@ CONTAINS length = 3 CASE DEFAULT length = 1 - ! string cases doesn't use "length" + ! string cases do not use "length" END SELECT Cname = f2c_string(name) @@ -1100,9 +1254,9 @@ CONTAINS CALL C_F_POINTER(Catomptr(1), peratom_data%r64_mat, [nrows,ncols]) CASE (-1) CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'per-atom property ' // name // 'not found in extract_setting') + 'per-atom property ' // name // ' not found in extract_setting') CASE DEFAULT - error_msg = '' + error_msg = ' ' WRITE(error_msg,'(A,I0,A)') 'return value ', datatype, & ' from lammps_extract_atom_datatype not known [Fortran/extract_atom]' CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) @@ -1518,7 +1672,7 @@ CONTAINS IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & - &[Fortran/gather_atoms]') + &[Fortran/gather_atoms_subset]') END IF ndata = SIZE(ids, KIND=c_int) @@ -1548,7 +1702,7 @@ CONTAINS IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & - &[Fortran/gather_atoms]') + &[Fortran/gather_atoms_subset]') END IF ndata = SIZE(ids, KIND=c_int) @@ -1642,7 +1796,8 @@ CONTAINS Ccount = SIZE(data, KIND=c_int) / Cndata IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'scatter_atoms_subset requires either 1 or 3 data per atom') + 'scatter_atoms_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_atoms_subset]') END IF Cname = f2c_string(name) @@ -1667,7 +1822,8 @@ CONTAINS Ccount = SIZE(data, KIND=c_int) / Cndata IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'scatter_atoms_subset requires either 1 or 3 data per atom') + 'scatter_atoms_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_atoms_subset]') END IF Cname = f2c_string(name) @@ -1682,19 +1838,16 @@ CONTAINS SUBROUTINE lmp_gather_bonds_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data - INTEGER(c_int) :: size_tagint, size_bigint INTEGER(c_int), POINTER :: nbonds_small INTEGER(c_int64_t), POINTER :: nbonds_big TYPE(c_ptr) :: Cdata - size_tagint = lmp_extract_setting(self, 'tagint') - IF (size_tagint /= 4_c_int) THEN + IF (SIZE_TAGINT /= 4_c_int) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'Incompatible integer kind in gather_bonds [Fortran API]') + 'Incompatible integer kind in gather_bonds [Fortran/gather_bonds]') END IF IF (ALLOCATED(data)) DEALLOCATE(data) - size_bigint = lmp_extract_setting(self, 'bigint') - IF (size_bigint == 4_c_int) THEN + IF (SIZE_BIGINT == 4_c_int) THEN nbonds_small = lmp_extract_global(self, 'nbonds') ALLOCATE(data(3*nbonds_small)) ELSE @@ -1709,14 +1862,12 @@ CONTAINS SUBROUTINE lmp_gather_bonds_big(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data - INTEGER(c_int) :: size_tagint INTEGER(c_int64_t), POINTER :: nbonds TYPE(c_ptr) :: Cdata - size_tagint = lmp_extract_setting(self, 'tagint') - IF (size_tagint /= 8_c_int) THEN + IF (SIZE_TAGINT /= 8_c_int) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'Incompatible integer kind in gather_bonds [Fortran API]') + 'Incompatible integer kind in gather_bonds [Fortran/gather_bonds]') END IF nbonds = lmp_extract_global(self, 'nbonds') IF (ALLOCATED(data)) DEALLOCATE(data) @@ -1725,6 +1876,314 @@ CONTAINS CALL lammps_gather_bonds(self%handle, Cdata) END SUBROUTINE lmp_gather_bonds_big + ! equivalent function to lammps_gather (for int data) + SUBROUTINE lmp_gather_int(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather requires "count" to be 1 or 3 [Fortran/gather]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_int + + ! equivalent function to lammps_gather_atoms (for doubles) + SUBROUTINE lmp_gather_double(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather requires "count" to be 1 or 3 [Fortran/gather]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_double + + ! equivalent function to lammps_gather_concat (for ints) + SUBROUTINE lmp_gather_concat_int(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_concat requires "count" to be 1 or 3 [Fortran/gather_concat]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather_concat with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather_concat]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather_concat(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_concat_int + + ! equivalent function to lammps_gather_concat (for doubles) + SUBROUTINE lmp_gather_concat_double(self, name, count, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + TYPE(c_ptr) :: Cdata, Cname + INTEGER(c_int) :: natoms + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_concat requires "count" to be 1 or 3 [Fortran/gather_concat]') + END IF + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function gather_concat with more than', & + HUGE(0_c_int), 'atoms [Fortran/gather_concat]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(natoms*count)) + Cdata = C_LOC(data(1)) + CALL lammps_gather_concat(self%handle, Cname, Ctype, count, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_concat_double + + ! equivalent function to lammps_gather_subset (for integers) + SUBROUTINE lmp_gather_subset_int(self, name, count, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), TARGET, INTENT(IN) :: ids + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: ndata + TYPE(c_ptr) :: Cdata, Cname, Cids + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_subset requires "count" to be 1 or 3 [Fortran/gather_subset]') + END IF + + ndata = SIZE(ids, KIND=c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(ndata*count)) + data = -1_c_int + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_gather_subset(self%handle, Cname, Ctype, count, & + ndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_subset_int + + ! equivalent function to lammps_gather_subset (for doubles) + SUBROUTINE lmp_gather_subset_double(self, name, count, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), INTENT(IN) :: count + INTEGER(c_int), DIMENSION(:), TARGET, INTENT(IN) :: ids + REAL(c_double), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: ndata + TYPE(c_ptr) :: Cdata, Cname, Cids + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + + IF (count /= 1 .AND. count /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'gather_subset requires "count" to be 1 or 3 [Fortran/gather_subset]') + END IF + + ndata = SIZE(ids, KIND=c_int) + + Cname = f2c_string(name) + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(ndata*count)) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_gather_subset(self%handle, Cname, Ctype, count, & + ndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_gather_subset_double + + ! equivalent function to lammps_scatter (for integers) + SUBROUTINE lmp_scatter_int(self, name, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: data + INTEGER(c_int) :: natoms, Ccount + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + TYPE(c_ptr) :: Cname, Cdata + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function scatter with more than', & + HUGE(0_c_int), 'atoms [Fortran/scatter]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Ccount = SIZE(data) / natoms + + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'lammps_scatter requires either 1 or 3 data per atom') + END IF + CALL lammps_scatter(self%handle, Cname, Ctype, Ccount, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_int + + ! equivalent function to lammps_scatter (for doubles) + SUBROUTINE lmp_scatter_double(self, name, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + REAL(c_double), DIMENSION(:), TARGET :: data + INTEGER(c_int) :: natoms, Ccount + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + TYPE(c_ptr) :: Cname, Cdata + REAL(c_double) :: dnatoms + CHARACTER(LEN=100) :: error_msg + + dnatoms = lmp_get_natoms(self) + IF (dnatoms > HUGE(1_c_int)) THEN + WRITE(error_msg,'(A,1X,I0,1X,A)') & + 'Cannot use library function scatter with more than', & + HUGE(0_c_int), 'atoms [Fortran/scatter]' + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) + END IF + natoms = NINT(dnatoms, c_int) + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Ccount = SIZE(data) / natoms + + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter requires either 1 or 3 data per atom [Fortran/scatter]') + END IF + CALL lammps_scatter(self%handle, Cname, Ctype, Ccount, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_double + + ! equivalent function to lammps_scatter_subset (for integers) + SUBROUTINE lmp_scatter_subset_int(self, name, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: ids + INTEGER(c_int), DIMENSION(:), TARGET :: data + INTEGER(c_int), PARAMETER :: Ctype = 0_c_int + INTEGER(c_int) :: Cndata, Ccount + TYPE(c_ptr) :: Cdata, Cname, Cids + + Cndata = SIZE(ids, KIND=c_int) + Ccount = SIZE(data, KIND=c_int) / Cndata + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter_subset requires either 1 or 3 data per atom & + &[Fortran/scatter_subset]') + END IF + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_scatter_subset(self%handle, Cname, Ctype, Ccount, & + Cndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_subset_int + + ! equivalent function to lammps_scatter_subset (for doubles) + SUBROUTINE lmp_scatter_subset_double(self, name, ids, data) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: name + INTEGER(c_int), DIMENSION(:), TARGET :: ids + REAL(c_double), DIMENSION(:), TARGET :: data + INTEGER(c_int), PARAMETER :: Ctype = 1_c_int + INTEGER(c_int) :: Cndata, Ccount + TYPE(c_ptr) :: Cdata, Cname, Cids + + Cndata = SIZE(ids, KIND=c_int) + Ccount = SIZE(data, KIND=c_int) / Cndata + IF (Ccount /= 1 .AND. Ccount /= 3) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'scatter_subset requires either 1 or 3 data per atom') + END IF + + Cname = f2c_string(name) + Cdata = C_LOC(data(1)) + Cids = C_LOC(ids(1)) + CALL lammps_scatter_subset(self%handle, Cname, Ctype, Ccount, & + Cndata, Cids, Cdata) + CALL lammps_free(Cname) + END SUBROUTINE lmp_scatter_subset_double + ! equivalent function to lammps_create_atoms (int ids or id absent) SUBROUTINE lmp_create_atoms_int(self, id, type, x, v, image, bexpand) CLASS(lammps), INTENT(IN) :: self @@ -1951,7 +2410,12 @@ CONTAINS CALL lammps_neighlist_element_neighbors(self%handle, idx, element, iatom, & numneigh, Cneighbors) - CALL C_F_POINTER(Cneighbors, neighbors, [numneigh]) + IF (C_ASSOCIATED(Cneighbors)) THEN + CALL C_F_POINTER(Cneighbors, neighbors, [numneigh]) + ELSE + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Pointer returned from lammps_neighlist_element_neighbors is NULL') + END IF END SUBROUTINE lmp_neighlist_element_neighbors ! equivalent function to lammps_version @@ -1968,7 +2432,7 @@ CONTAINS CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: ptr - buffer = '' + buffer = ' ' buf_size = LEN(buffer, KIND=c_int) + 1_c_int ptr = C_LOC(Cbuffer(1)) CALL lammps_get_os_info(ptr, INT(buf_size, KIND=c_int)) @@ -2047,7 +2511,7 @@ CONTAINS Cidx = idx - 1 Cptr = C_LOC(Cbuffer(1)) Csuccess = lammps_config_package_name(Cidx, Cptr, LEN(buffer)+1) - buffer = '' + buffer = ' ' IF (Csuccess /= 0_c_int) THEN buffer = array2string(Cbuffer) ELSE @@ -2106,7 +2570,7 @@ CONTAINS CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: Cptr - buffer = '' + buffer = ' ' buf_size = LEN(buffer) + 1 Cptr = C_LOC(Cbuffer) CALL lammps_get_gpu_device_info(Cptr, buf_size) @@ -2149,7 +2613,7 @@ CONTAINS CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: Ccategory, Cptr - buffer = '' + buffer = ' ' buf_size = LEN(buffer, KIND=c_int) + 1_c_int Ccategory = f2c_string(category) Cptr = C_LOC(Cbuffer) @@ -2200,7 +2664,7 @@ CONTAINS TYPE(c_ptr) :: Ccategory, Cptr CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer - buffer = '' + buffer = ' ' Ccategory = f2c_string(category) buf_size = LEN(buffer, KIND=c_int) Cptr = C_LOC(Cbuffer(1)) @@ -2230,8 +2694,8 @@ CONTAINS stylebuf = c2f_string(Cstylebuf) namebuf = c2f_string(Cnamebuf) ELSE - stylebuf = '' - namebuf = '' + stylebuf = ' ' + namebuf = ' ' CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & 'call to lammps_plugin_name failed [Fortran/plugin_name]') END IF @@ -2326,6 +2790,312 @@ CONTAINS END IF END SUBROUTINE lmp_decode_image_flags_bigbig + ! constructor for fix_external_data that avoids a warning with Fortran 2003 + ! compilers + TYPE(fix_external_data) FUNCTION construct_fix_external_data() + construct_fix_external_data%id = ' ' + END FUNCTION construct_fix_external_data + + ! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL + ! note that "caller" is wrapped into a fix_external_data derived type along + ! with the fix id and the Fortran calling function. + SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller) + CLASS(lammps), TARGET, INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + EXTERNAL :: callback + CLASS(*), INTENT(IN), TARGET, OPTIONAL :: caller + TYPE(c_ptr) :: c_id, c_caller + TYPE(c_funptr) :: c_callback + INTEGER :: i, this_fix + + c_id = f2c_string(id) + IF (ALLOCATED(ext_data)) THEN + this_fix = SIZE(ext_data) + 1 + DO i = 1, SIZE(ext_data) + IF (ext_data(i)%id == id) THEN + this_fix = i + EXIT + END IF + END DO + IF (this_fix > SIZE(ext_data)) THEN + ! reallocates ext_data; this requires us to re-bind "caller" on the C + ! side to the new data structure, which likely moved to a new address + ext_data = [ext_data, fix_external_data()] ! extends ext_data by 1 + CALL rebind_external_callback_data() + END IF + ELSE + ALLOCATE(ext_data(1)) + this_fix = 1 + END IF + ext_data(this_fix)%id = id + ext_data(this_fix)%lammps_instance => self + + IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN + ! -DSMALLSMALL + c_callback = C_FUNLOC(callback_wrapper_smallsmall) + CALL set_fix_external_callback_smallsmall(this_fix, callback) + ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + ! -DBIGBIG + c_callback = C_FUNLOC(callback_wrapper_bigbig) + CALL set_fix_external_callback_bigbig(this_fix, callback) + ELSE + ! -DSMALLBIG + c_callback = C_FUNLOC(callback_wrapper_smallbig) + CALL set_fix_external_callback_smallbig(this_fix, callback) + END IF + + IF (PRESENT(caller)) THEN + ext_data(this_fix)%caller => caller + ELSE + NULLIFY(ext_data(this_fix)%caller) + END IF + c_caller = C_LOC(ext_data(this_fix)) + CALL lammps_set_fix_external_callback(self%handle, c_id, c_callback, & + c_caller) + CALL lammps_free(c_id) + END SUBROUTINE lmp_set_fix_external_callback + + ! Wrappers to assign callback pointers with explicit interfaces + SUBROUTINE set_fix_external_callback_smallsmall(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_smallsmall) :: callback + + ext_data(id)%callback_smallsmall => callback + END SUBROUTINE set_fix_external_callback_smallsmall + + SUBROUTINE set_fix_external_callback_smallbig(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_smallbig) :: callback + + ext_data(id)%callback_smallbig => callback + END SUBROUTINE set_fix_external_callback_smallbig + + SUBROUTINE set_fix_external_callback_bigbig(id, callback) + INTEGER, INTENT(IN) :: id + PROCEDURE(external_callback_bigbig) :: callback + + ext_data(id)%callback_bigbig => callback + END SUBROUTINE set_fix_external_callback_bigbig + + ! subroutine that re-binds all external callback data after a reallocation + SUBROUTINE rebind_external_callback_data() + INTEGER :: i + TYPE(c_ptr) :: c_id, c_caller + TYPE(c_funptr) :: c_callback + + DO i = 1, SIZE(ext_data) - 1 + c_id = f2c_string(ext_data(i)%id) + c_caller = C_LOC(ext_data(i)) + IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN + c_callback = C_FUNLOC(callback_wrapper_smallsmall) + ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + c_callback = C_FUNLOC(callback_wrapper_bigbig) + ELSE + c_callback = C_FUNLOC(callback_wrapper_smallbig) + END IF + CALL lammps_set_fix_external_callback( & + ext_data(i)%lammps_instance%handle, c_id, c_callback, c_caller) + CALL lammps_free(c_id) + END DO + END SUBROUTINE rebind_external_callback_data + + ! companions to lmp_set_fix_external_callback to change interface + SUBROUTINE callback_wrapper_smallsmall(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_smallsmall(f_caller%caller, timestep, f_ids, & + f_x, f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_smallsmall + + SUBROUTINE callback_wrapper_smallbig(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int64_t), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_smallbig(f_caller%caller, timestep, f_ids, f_x, & + f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_smallbig + + SUBROUTINE callback_wrapper_bigbig(caller, timestep, nlocal, ids, x, & + fexternal) BIND(C) + TYPE(c_ptr), INTENT(IN), VALUE :: caller + INTEGER(c_int64_t), INTENT(IN), VALUE :: timestep + INTEGER(c_int), INTENT(IN), VALUE :: nlocal + TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal + TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 + INTEGER(c_int64_t), DIMENSION(:), POINTER :: f_ids => NULL() + REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & + f_fexternal => NULL() + TYPE(fix_external_data), POINTER :: f_caller => NULL() + + CALL C_F_POINTER(ids, f_ids, [nlocal]) + CALL C_F_POINTER(x, x0, [nlocal]) + CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) + CALL C_F_POINTER(fexternal, f0, [nlocal]) + CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) + IF (C_ASSOCIATED(caller)) THEN + CALL C_F_POINTER(caller, f_caller) + CALL f_caller%callback_bigbig(f_caller%caller, timestep, f_ids, f_x, & + f_fexternal) + ELSE + CALL lmp_error(f_caller%lammps_instance, & + LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Got null pointer from "caller"; this should never happen;& + & please report a bug') + END IF + END SUBROUTINE callback_wrapper_bigbig + + ! equivalent function to lammps_fix_external_get_force + FUNCTION lmp_fix_external_get_force(self, id) RESULT(fexternal) + CLASS(lammps), TARGET, INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + TYPE(lammps_fix_data) :: fexternal + TYPE(c_ptr) :: ptr, Cid + TYPE(c_ptr), DIMENSION(:), POINTER :: f + INTEGER(c_int) :: nmax + + Cid = f2c_string(id) + ptr = lammps_fix_external_get_force(self%handle, Cid) + nmax = lmp_extract_setting(self, 'nmax') + CALL C_F_POINTER(ptr, f, [nmax]) + fexternal%datatype = DATA_DOUBLE_2D + fexternal%lammps_instance => self + CALL C_F_POINTER(f(1), fexternal%r64_mat, [3, nmax]) + CALL lammps_free(Cid) + END FUNCTION lmp_fix_external_get_force + + SUBROUTINE lmp_fix_external_set_energy_global(self, id, eng) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), INTENT(IN) :: eng + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_energy_global(self%handle, Cid, eng) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_energy_global + + SUBROUTINE lmp_fix_external_set_virial_global(self, id, virial) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(6), TARGET, INTENT(IN) :: virial + TYPE(c_ptr) :: Cid, Cvirial + + Cid = f2c_string(id) + Cvirial = C_LOC(virial(1)) + CALL lammps_fix_external_set_virial_global(self%handle, Cid, Cvirial) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_virial_global + + SUBROUTINE lmp_fix_external_set_energy_peratom(self, id, eng) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(:), TARGET, INTENT(IN) :: eng + TYPE(c_ptr) :: Cid, Ceng + INTEGER(c_int) :: nlocal + + nlocal = lmp_extract_setting(self, 'nlocal') + IF (SIZE(eng) < nlocal) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Array "eng" should be length nlocal or greater & + &[Fortran/fix_external_set_energy_peratom]') + END IF + Cid = f2c_string(id) + Ceng = C_LOC(eng(1)) + CALL lammps_fix_external_set_energy_peratom(self%handle, Cid, Ceng) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_energy_peratom + + SUBROUTINE lmp_fix_external_set_virial_peratom(self, id, virial) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + REAL(c_double), DIMENSION(:,:), TARGET, INTENT(IN) :: virial + TYPE(c_ptr) :: Cid, Cvirial + TYPE(c_ptr), DIMENSION(:), ALLOCATABLE, TARGET :: Cptr + INTEGER(c_int) :: nlocal, i + + nlocal = lmp_extract_setting(self, 'nlocal') + IF (SIZE(virial,2) < nlocal .OR. SIZE(virial,1) /= 6) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Array "virial" should be size 6 x nlocal or greater & + &[Fortran/fix_external_set_energy_peratom]') + END IF + Cid = f2c_string(id) + ALLOCATE(Cptr(nlocal)) + DO i = 1, nlocal + Cptr(i) = C_LOC(virial(1,i)) + END DO + Cvirial = C_LOC(Cptr(1)) + CALL lammps_fix_external_set_virial_peratom(self%handle, Cid, Cvirial) + CALL lammps_free(Cid) + DEALLOCATE(Cptr) + END SUBROUTINE lmp_fix_external_set_virial_peratom + + SUBROUTINE lmp_fix_external_set_vector_length(self, id, length) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN) :: length + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_vector_length(self%handle, Cid, length) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_vector_length + + SUBROUTINE lmp_fix_external_set_vector(self, id, idx, val) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN) :: idx + REAL(c_double), INTENT(IN) :: val + TYPE(c_ptr) :: Cid + + Cid = f2c_string(id) + CALL lammps_fix_external_set_vector(self%handle, Cid, idx, val) + CALL lammps_free(Cid) + END SUBROUTINE lmp_fix_external_set_vector + ! equivalent function to lammps_flush_buffers SUBROUTINE lmp_flush_buffers(self) CLASS(lammps), INTENT(IN) :: self @@ -2365,7 +3135,7 @@ CONTAINS CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: Cptr - buffer = '' + buffer = ' ' IF (lmp_has_error(self)) THEN buflen = LEN(buffer, KIND=c_int) + 1_c_int Cptr = C_LOC(Cbuffer(1)) @@ -2375,7 +3145,7 @@ CONTAINS status = Cstatus END IF ELSE - buffer = '' + buffer = ' ' IF (PRESENT(status)) THEN status = 0 END IF @@ -2641,7 +3411,7 @@ CONTAINS INTEGER :: n IF (.NOT. C_ASSOCIATED(ptr)) THEN - f_string = '' + f_string = ' ' ELSE n = INT(c_strlen(ptr), KIND=KIND(n)) CALL C_F_POINTER(ptr, c_string, [n+1]) diff --git a/lib/README b/lib/README index ab71e6763c..255077bb1b 100644 --- a/lib/README +++ b/lib/README @@ -33,6 +33,8 @@ kim hooks to the KIM library, used by KIM package from Ryan Elliott and Ellad Tadmor (U Minn) kokkos Kokkos package for GPU and many-core acceleration from Kokkos development team (Sandia) +lepton Lepton library for fast evaluation of mathematical + expressions from a string. Imported from OpenMM. linalg set of BLAS and LAPACK routines needed by ATC package from Axel Kohlmeyer (Temple U) mdi hooks to the MDI library, used by MDI package diff --git a/lib/atc/Makefile.lammps.linalg b/lib/atc/Makefile.lammps.linalg index 930ee6357b..ddbab36648 100644 --- a/lib/atc/Makefile.lammps.linalg +++ b/lib/atc/Makefile.lammps.linalg @@ -1,6 +1,6 @@ # Settings that the LAMMPS build will import when this package library is used atc_SYSINC = -atc_SYSLIB = -llinalg -lgfortran +atc_SYSLIB = -llinalg atc_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/awpmd/Makefile.lammps.linalg b/lib/awpmd/Makefile.lammps.linalg index 1d986da5d7..ce10c3ffa0 100644 --- a/lib/awpmd/Makefile.lammps.linalg +++ b/lib/awpmd/Makefile.lammps.linalg @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used awpmd_SYSINC = -awpmd_SYSLIB = -llinalg -lgfortran +awpmd_SYSLIB = -llinalg awpmd_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/awpmd/ivutils/include/erf.h b/lib/awpmd/ivutils/include/erf.h deleted file mode 100644 index b1cdbcb9dc..0000000000 --- a/lib/awpmd/ivutils/include/erf.h +++ /dev/null @@ -1,19 +0,0 @@ -# ifndef ERF_H -# define ERF_H - -# ifdef _WIN32 - -# ifdef __cplusplus -extern "C" { -# endif - -double erf(double x); -double erfc(double x); - -# ifdef __cplusplus -} -# endif - -# endif - -# endif diff --git a/lib/awpmd/ivutils/include/lapack_inter.h b/lib/awpmd/ivutils/include/lapack_inter.h index ac3e062b5b..a48ea5d821 100644 --- a/lib/awpmd/ivutils/include/lapack_inter.h +++ b/lib/awpmd/ivutils/include/lapack_inter.h @@ -1,53 +1,36 @@ // Interface for LAPACK function -# ifndef LAPACK_INTER_H -# define LAPACK_INTER_H +#ifndef LAPACK_INTER_H +#define LAPACK_INTER_H #include typedef int lapack_int; typedef complex lapack_complex_float; typedef complex lapack_complex_double; -#if defined(_WIN32) && !defined(__MINGW32__) +#define DGETRF dgetrf_ +#define DGETRS dgetrs_ +#define DGETRI dgetri_ +#define ZPPTRF zpptrf_ +#define ZPPTRI zpptri_ - //#define MKL_Complex8 lapack_complex_float - //#define MKL_Complex16 lapack_complex_double - #include "mkl.h" - - inline void ZPPTRF( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ) { - ZPPTRF(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info); - } - inline void ZPPTRI( char* uplo, const lapack_int* n, lapack_complex_double* ap, lapack_int* info ){ - ZPPTRI(uplo, (int*)n, (MKL_Complex16*)ap, (int*)info); - } - -#else - - #define DGETRF dgetrf_ - #define DGETRS dgetrs_ - #define DGETRI dgetri_ - #define ZPPTRF zpptrf_ - #define ZPPTRI zpptri_ - - #ifdef __cplusplus - extern "C" { - #endif /* __cplusplus */ - void dgetrf_( const lapack_int* m, const lapack_int* n, double* a, const lapack_int* lda, - lapack_int* ipiv, lapack_int* info ); - void dgetrs_( const char* trans, const lapack_int* n, const lapack_int* nrhs, - const double* a, const lapack_int* lda, const lapack_int* ipiv, - double* b, const lapack_int* ldb, lapack_int* info ); - void dgetri_( const lapack_int* n, double* a, const lapack_int* lda, - const lapack_int* ipiv, double* work, const lapack_int* lwork, - lapack_int* info ); - void zpptrf_( const char* uplo, const lapack_int* n, lapack_complex_double* ap, - lapack_int* info ); - void zpptri_( const char* uplo, const lapack_int* n, lapack_complex_double* ap, - lapack_int* info ); - #ifdef __cplusplus - } - #endif /* __cplusplus */ - -#endif +#ifdef __cplusplus +extern "C" { +#endif /* __cplusplus */ +void dgetrf_(const lapack_int *m, const lapack_int *n, double *a, + const lapack_int *lda, lapack_int *ipiv, lapack_int *info); +void dgetrs_(const char *trans, const lapack_int *n, const lapack_int *nrhs, + const double *a, const lapack_int *lda, const lapack_int *ipiv, + double *b, const lapack_int *ldb, lapack_int *info); +void dgetri_(const lapack_int *n, double *a, const lapack_int *lda, + const lapack_int *ipiv, double *work, const lapack_int *lwork, + lapack_int *info); +void zpptrf_(const char *uplo, const lapack_int *n, lapack_complex_double *ap, + lapack_int *info); +void zpptri_(const char *uplo, const lapack_int *n, lapack_complex_double *ap, + lapack_int *info); +#ifdef __cplusplus +} +#endif /* __cplusplus */ #endif /* lapack_intER_H */ diff --git a/lib/awpmd/systems/interact/TCP/wpmd.h b/lib/awpmd/systems/interact/TCP/wpmd.h index 4c65440014..06ac5886c3 100644 --- a/lib/awpmd/systems/interact/TCP/wpmd.h +++ b/lib/awpmd/systems/interact/TCP/wpmd.h @@ -149,10 +149,8 @@ # include "pairhash.h" # include "TCP/tcpdefs.h" # include "wavepacket.h" -# include "erf.h" # include "cerf.h" - using namespace std; # include "lapack_inter.h" diff --git a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp index f85b1ebf59..46a5776fef 100644 --- a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp +++ b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp @@ -1,6 +1,4 @@ # include "wpmd_split.h" -//# include "erf.h" - void AWPMD_split::resize(int flag){ for(int s=0;s<2;s++){ diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index 31a93652ae..356a7f4a91 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -61,29 +61,25 @@ COLVARS_SRCS = \ colvarvalue.cpp \ colvar_neuralnetworkcompute.cpp -LEPTON_SRCS = \ - lepton/src/CompiledExpression.cpp \ - lepton/src/CompiledVectorExpression.cpp \ - lepton/src/ExpressionProgram.cpp \ - lepton/src/ExpressionTreeNode.cpp \ - lepton/src/Operation.cpp \ - lepton/src/ParsedExpression.cpp \ - lepton/src/Parser.cpp - # Allow to selectively turn off Lepton ifeq ($(COLVARS_LEPTON),no) -LEPTON_INCFLAGS = -COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) + +LEPTON_INCFLAGS = + else -LEPTON_INCFLAGS = -Ilepton/include -DLEPTON -COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_SRCS:.cpp=.o) + +LEPTON_DIR = ../lepton +include $(LEPTON_DIR)/Settings.mk +LEPTON_INCFLAGS = $(LEPTON_INC) $(LEPTON_DEF) + endif +COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) %.o: %.cpp $(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) -c -o $@ $< -$(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS) +$(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS) $(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) @@ -97,12 +93,3 @@ Makefile.deps: $(COLVARS_SRCS) include Makefile.deps -Makefile.lepton.deps: $(LEPTON_SRCS) - @echo > $@ - @for src in $^ ; do \ - obj=`basename $$src .cpp`.o ; \ - $(CXX) $(CXXFLAGS) -MM $(LEPTON_INCFLAGS) \ - -MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \ - done - -include Makefile.lepton.deps diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index d26df41995..6619653af0 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -5,327 +5,367 @@ $(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \ colvaratoms.h colvardeps.h $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \ colvars_version.h colvar.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarbias_abf.h colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvarbias.h colvargrid.h colvar_UIestimator.h + colvarparams.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarbias_abf.h colvarproxy.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarbias.h colvargrid.h \ + colvar_UIestimator.h $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \ colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \ - colvarparse.h colvarparams.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarbias_alb.h + colvarparse.h colvarparams.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarbias_alb.h $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ colvarproxy_tcl.h colvarproxy_volmaps.h colvarbias.h colvar.h \ - colvarparse.h colvarparams.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvargrid.h + colvarparse.h colvarparams.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvargrid.h $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ colvarvalue.h colvarproxy_tcl.h colvarproxy_volmaps.h colvar.h \ - colvarparse.h colvarparams.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarbias_histogram.h colvarbias.h colvargrid.h + colvarparse.h colvarparams.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarbias_histogram.h colvarbias.h \ + colvargrid.h $(COLVARS_OBJ_DIR)colvarbias_histogram_reweight_amd.o: \ colvarbias_histogram_reweight_amd.cpp \ colvarbias_histogram_reweight_amd.h colvarbias_histogram.h colvarbias.h \ colvar.h colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ - 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colvarparams.h colvar.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + colvarparams.h colvar.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ colvartypes.h colvarparams.h colvaratoms.h colvarproxy.h \ colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h colvar.h \ - 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lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - 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lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_volmaps.o: colvarcomp_volmaps.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ - colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h \ - colvarscript.h colvarbias.h colvarscript_commands.h \ - colvarscript_commands_colvar.h colvarscript_commands_bias.h + colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h colvarscript.h \ + colvarbias.h colvarscript_commands.h colvarscript_commands_colvar.h \ + colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h colvarparse.h \ colvarparams.h $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ - colvarparams.h colvar.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_tcl.h \ - colvarproxy_volmaps.h colvar_arithmeticpath.h colvar_geometricpath.h \ - colvargrid.h + colvarparams.h colvar.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ + colvar_arithmeticpath.h colvar_geometricpath.h colvargrid.h $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ colvarparams.h colvarproxy.h colvarproxy_tcl.h colvarproxy_volmaps.h \ - colvar.h colvardeps.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \ - colvarbias_alb.h colvarbias_histogram.h \ - colvarbias_histogram_reweight_amd.h colvarbias_meta.h \ - colvarbias_restraint.h colvarscript.h colvarscript_commands.h \ - colvarscript_commands_colvar.h colvarscript_commands_bias.h \ - colvaratoms.h colvarcomp.h colvar_arithmeticpath.h \ - colvar_geometricpath.h colvarmodule_refs.h + colvar.h colvardeps.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarbias.h colvarbias_abf.h \ + colvargrid.h colvar_UIestimator.h colvarbias_alb.h \ + colvarbias_histogram.h colvarbias_histogram_reweight_amd.h \ + colvarbias_meta.h colvarbias_restraint.h colvarscript.h \ + colvarscript_commands.h colvarscript_commands_colvar.h \ + colvarscript_commands_bias.h colvaratoms.h colvarcomp.h \ + colvar_arithmeticpath.h colvar_geometricpath.h colvarmodule_refs.h $(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparams.h $(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ @@ -335,17 +375,19 @@ $(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h \ colvarproxy_tcl.h colvarproxy_volmaps.h colvarscript.h colvarbias.h \ colvar.h colvarparse.h colvarparams.h colvardeps.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h colvaratoms.h colvarmodule_utils.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h \ + colvaratoms.h colvarmodule_utils.h $(COLVARS_OBJ_DIR)colvarproxy_replicas.o: colvarproxy_replicas.cpp \ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ colvarvalue.h colvarproxy_tcl.h colvarproxy_volmaps.h @@ -360,64 +402,68 @@ $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarproxy.h \ colvarmodule.h colvars_version.h colvartypes.h colvarvalue.h \ colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h colvarparse.h \ colvarparams.h colvarscript.h colvarbias.h colvar.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands.o: colvarscript_commands.cpp \ colvarproxy.h colvarmodule.h colvars_version.h colvartypes.h \ colvarvalue.h colvarproxy_tcl.h colvarproxy_volmaps.h colvardeps.h \ colvarparse.h colvarparams.h colvarscript.h colvarbias.h colvar.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands_bias.o: \ colvarscript_commands_bias.cpp colvarproxy.h colvarmodule.h \ colvars_version.h colvartypes.h colvarvalue.h colvarproxy_tcl.h \ colvarproxy_volmaps.h colvardeps.h colvarparse.h colvarparams.h \ - colvarscript.h colvarbias.h colvar.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + colvarscript.h colvarbias.h colvar.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvarscript_commands_colvar.o: \ colvarscript_commands_colvar.cpp colvarproxy.h colvarmodule.h \ colvars_version.h colvartypes.h colvarvalue.h colvarproxy_tcl.h \ colvarproxy_volmaps.h colvardeps.h colvarparse.h colvarparams.h \ - colvarscript.h colvarbias.h colvar.h lepton/include/Lepton.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarscript_commands.h colvarscript_commands_colvar.h \ - colvarscript_commands_bias.h + colvarscript.h colvarbias.h colvar.h ../lepton/include/Lepton.h \ + ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarscript_commands.h \ + colvarscript_commands_colvar.h colvarscript_commands_bias.h $(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \ colvars_version.h colvartypes.h colvarparse.h colvarvalue.h \ colvarparams.h ../../src/math_eigen_impl.h @@ -425,14 +471,15 @@ $(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h $(COLVARS_OBJ_DIR)colvar_neuralnetworkcompute.o: \ colvar_neuralnetworkcompute.cpp colvar_neuralnetworkcompute.h \ - lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \ - colvarparse.h colvarmodule.h colvars_version.h colvarvalue.h \ - colvartypes.h colvarparams.h + ../lepton/include/Lepton.h ../lepton/include/lepton/CompiledExpression.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/windowsIncludes.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/ExpressionProgram.h \ + ../lepton/include/lepton/ExpressionTreeNode.h \ + ../lepton/include/lepton/Operation.h \ + ../lepton/include/lepton/CustomFunction.h \ + ../lepton/include/lepton/Exception.h \ + ../lepton/include/lepton/ParsedExpression.h \ + ../lepton/include/lepton/Parser.h colvarparse.h colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparams.h diff --git a/lib/colvars/Makefile.lepton.deps b/lib/colvars/Makefile.lepton.deps deleted file mode 100644 index 4546339de6..0000000000 --- a/lib/colvars/Makefile.lepton.deps +++ /dev/null @@ -1,50 +0,0 @@ - -$(COLVARS_OBJ_DIR)CompiledExpression.o: lepton/src/CompiledExpression.cpp \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h -$(COLVARS_OBJ_DIR)CompiledVectorExpression.o: \ - lepton/src/CompiledVectorExpression.cpp \ - lepton/include/lepton/CompiledVectorExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h -$(COLVARS_OBJ_DIR)ExpressionProgram.o: lepton/src/ExpressionProgram.cpp \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h -$(COLVARS_OBJ_DIR)ExpressionTreeNode.o: lepton/src/ExpressionTreeNode.cpp \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/Exception.h lepton/include/lepton/Operation.h \ - lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h -$(COLVARS_OBJ_DIR)Operation.o: lepton/src/Operation.cpp \ - lepton/include/lepton/Operation.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ - lepton/include/lepton/ExpressionTreeNode.h lepton/src/MSVC_erfc.h -$(COLVARS_OBJ_DIR)ParsedExpression.o: lepton/src/ParsedExpression.cpp \ - lepton/include/lepton/ParsedExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CompiledExpression.h \ - lepton/include/lepton/CompiledVectorExpression.h \ - lepton/include/lepton/ExpressionProgram.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h -$(COLVARS_OBJ_DIR)Parser.o: lepton/src/Parser.cpp \ - lepton/include/lepton/Parser.h lepton/include/lepton/windowsIncludes.h \ - lepton/include/lepton/CustomFunction.h lepton/include/lepton/Exception.h \ - lepton/include/lepton/ExpressionTreeNode.h \ - lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \ - lepton/include/lepton/Exception.h \ - lepton/include/lepton/ParsedExpression.h \ - lepton/include/lepton/ExpressionTreeNode.h diff --git a/lib/colvars/README b/lib/colvars/README index eeba557ce3..cd1e08b6de 100644 --- a/lib/colvars/README +++ b/lib/colvars/README @@ -35,39 +35,32 @@ The reference article is: The Colvars library can be built for the most part with all major versions of the C++ language. -A few of the most recent features require C++11 support. In particular, the -library is optionally built together with the -"Lepton"_https://simtk.org/projects/lepton library, a copy of which is also -included in the LAMMPS distribution. Lepton implements the -"customFunction"_http://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html#colvar|customFunction -feature, and requires C++11 support. - -See "here"_https://colvars.github.io/README-c++11.html for a detailed list of -C++11-only features. - +A few of the most recent features require C++11 support, which is also required +by LAMMPS, so no additional notes are needed. ## How to build (CMake) This is the recommended build recipe: no additional settings are normally needed besides "-D PKG_COLVARS=yes". -Building and linking of Lepton (or other C++11-only features) is enabled -automatically when compilation is carried out with C++11 support, and disabled -otherwise. Optionally, Lepton build may be manually controlled with the flag -"-D COLVARS_LEPTON=yes|no". - +Linking to the Lepton library, which is also used by the LEPTON LAMMPS package, +is enabled automatically. Optionally, support for Lepton within Colvars may +be manually controlled with theCMake setting "-D COLVARS_LEPTON=yes|no". ## How to build (traditional make) -Before building LAMMPS, one must build the Colvars library in lib/colvars. +Before building LAMMPS, one must build the Colvars library in lib/colvars +and the Lepton library in lib/lepton. For building Lepton please see the +README.md file in the lib/lepton folder. -This can be done manually in the same folder by using or adapting one of the -provided Makefiles: for example, Makefile.g++ for the GNU compiler. +Building the Colvars library can be done manually in the respective +folders by using or adapting one of the provided Makefiles: for example, +Makefile.g++ for the GNU compiler. In general, it is safer to use build setting consistent with the rest of LAMMPS. This is best carried out from the LAMMPS src directory using a -command like these, which simply invoke the lib/colvars/Install.py script with -the specified args: +command like these, which simply invoke the lib/colvars/Install.py script +with the specified args: make lib-colvars # print help message make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 911a1d89c1..0b31479276 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -14,7 +14,7 @@ #include // used to set the absolute path of a replica file -#if defined(WIN32) && !defined(__CYGWIN__) +#if defined(_WIN32) && !defined(__CYGWIN__) #include #define CHDIR ::_chdir #define GETCWD ::_getcwd diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index c091df828c..3d4c9c439b 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -8,10 +8,10 @@ // Colvars repository at GitHub. // Using access() to check if a file exists (until we can assume C++14/17) -#if !defined(WIN32) || defined(__CYGWIN__) +#if !defined(_WIN32) || defined(__CYGWIN__) #include #endif -#if defined(WIN32) +#if defined(_WIN32) #include #endif @@ -678,7 +678,7 @@ int colvarproxy_io::backup_file(char const *filename) // Simplified version of NAMD_file_exists() int exit_code; do { -#if defined(WIN32) && !defined(__CYGWIN__) +#if defined(_WIN32) && !defined(__CYGWIN__) // We could use _access_s here, but it is probably too new exit_code = _access(filename, 00); #else @@ -708,7 +708,7 @@ int colvarproxy_io::backup_file(char const *filename) int colvarproxy_io::remove_file(char const *filename) { int error_code = COLVARS_OK; -#if defined(WIN32) && !defined(__CYGWIN__) +#if defined(_WIN32) && !defined(__CYGWIN__) // Because the file may be open by other processes, rename it to filename.old std::string const renamed_file(std::string(filename)+".old"); // It may still be there from an interrupted run, so remove it to be safe @@ -741,7 +741,7 @@ int colvarproxy_io::remove_file(char const *filename) int colvarproxy_io::rename_file(char const *filename, char const *newfilename) { int error_code = COLVARS_OK; -#if defined(WIN32) && !defined(__CYGWIN__) +#if defined(_WIN32) && !defined(__CYGWIN__) // On straight Windows, must remove the destination before renaming it error_code |= remove_file(newfilename); #endif diff --git a/lib/electrode/Makefile.lammps.linalg b/lib/electrode/Makefile.lammps.linalg index e82066110e..0e03dd9bd7 100644 --- a/lib/electrode/Makefile.lammps.linalg +++ b/lib/electrode/Makefile.lammps.linalg @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used electrode_SYSINC = -electrode_SYSLIB = -llinalg -lgfortran +electrode_SYSLIB = -llinalg electrode_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index bed6848980..3c37672e01 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -45,6 +45,12 @@ CUDA_ARCH = -arch=sm_60 #CUDA_ARCH = -arch=sm_80 #CUDA_ARCH = -arch=sm_86 +# Lovelace hardware +#CUDA_ARCH = -arch=sm_89 + +# Hopper hardware +#CUDA_ARCH = -arch=sm_90 + # this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi index fda640221f..3299bbec3a 100644 --- a/lib/gpu/Makefile.linux_multi +++ b/lib/gpu/Makefile.linux_multi @@ -37,13 +37,17 @@ CUDA_ARCH = -arch=sm_50 #CUDA_ARCH = -arch=sm_80 #CUDA_ARCH = -arch=sm_86 +# Lovelace hardware +#CUDA_ARCH = -arch=sm_89 + # Hopper hardware #CUDA_ARCH = -arch=sm_90 CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \ -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \ -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \ - -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86] + -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86] \ + # -gencode arch=compute_89,code=[sm_89,compute_89] -gencode arch=compute_90,code=[sm_90,compute_90] CUDA_ARCH += $(CUDA_CODE) diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index f890fb53a3..1f5209852b 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -99,16 +99,25 @@ int DPDT::init(const int ntypes, cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + double special_sqrt[4]; + special_sqrt[0] = sqrt(host_special_lj[0]); + special_sqrt[1] = sqrt(host_special_lj[1]); + special_sqrt[2] = sqrt(host_special_lj[2]); + special_sqrt[3] = sqrt(host_special_lj[3]); + UCL_H_Vec dview; sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); dview.view(host_special_lj,4,*(this->ucl_device)); ucl_copy(sp_lj,dview,false); + sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(special_sqrt,4,*(this->ucl_device)); + ucl_copy(sp_sqrt,dview,false); _tstat_only = 0; if (tstat_only) _tstat_only=1; _allocated=true; - this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes(); + this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes(); return 0; } @@ -121,6 +130,7 @@ void DPDT::clear() { coeff.clear(); cutsq.clear(); sp_lj.clear(); + sp_sqrt.clear(); this->clear_atomic(); } @@ -144,7 +154,7 @@ int DPDT::loop(const int eflag, const int vflag) { this->time_pair.start(); if (shared_types) { this->k_pair_sel->set_size(GX,BX); - this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, + this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, @@ -152,7 +162,7 @@ int DPDT::loop(const int eflag, const int vflag) { &this->_tstat_only, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, + this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu index 2794110a92..0c861f51de 100644 --- a/lib/gpu/lal_dpd.cu +++ b/lib/gpu/lal_dpd.cu @@ -165,6 +165,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict coeff, const int lj_types, const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_sqrt, const __global int * dev_nbor, const __global int * dev_packed, __global acctyp4 *restrict ans, @@ -200,11 +201,12 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; - numtyp factor_dpd; + numtyp factor_dpd, factor_sqrt; for ( ; nbor { UCL_D_Vec cutsq; /// Special LJ values - UCL_D_Vec sp_lj; + UCL_D_Vec sp_lj, sp_sqrt; /// If atom type constants fit in shared memory, use fast kernels bool shared_types; diff --git a/lib/lepton/Common.mk b/lib/lepton/Common.mk new file mode 100644 index 0000000000..3eead392a4 --- /dev/null +++ b/lib/lepton/Common.mk @@ -0,0 +1,123 @@ +# -*- makefile -*- +# common settings for Lepton library makefiles + +SRC= \ + src/CompiledExpression.cpp \ + src/CompiledVectorExpression.cpp \ + src/ExpressionProgram.cpp \ + src/ExpressionTreeNode.cpp \ + src/Operation.cpp \ + src/ParsedExpression.cpp \ + src/Parser.cpp +OBJ=$(SRC:src/%.cpp=build/lepton.%.o) + +JITARM= \ + asmjit/arm/a64assembler.cpp \ + asmjit/arm/a64builder.cpp \ + asmjit/arm/a64compiler.cpp \ + asmjit/arm/a64emithelper.cpp \ + asmjit/arm/a64formatter.cpp \ + asmjit/arm/a64func.cpp \ + asmjit/arm/a64instapi.cpp \ + asmjit/arm/a64instdb.cpp \ + asmjit/arm/a64operand.cpp \ + asmjit/arm/a64rapass.cpp \ + asmjit/arm/armformatter.cpp +JITX86 = \ + asmjit/x86/x86assembler.cpp \ + asmjit/x86/x86builder.cpp \ + asmjit/x86/x86compiler.cpp \ + asmjit/x86/x86emithelper.cpp \ + asmjit/x86/x86formatter.cpp \ + asmjit/x86/x86func.cpp \ + asmjit/x86/x86instapi.cpp \ + asmjit/x86/x86instdb.cpp \ + asmjit/x86/x86operand.cpp \ + asmjit/x86/x86rapass.cpp +JITCORE= \ + asmjit/core/archtraits.cpp \ + asmjit/core/assembler.cpp \ + asmjit/core/builder.cpp \ + asmjit/core/codeholder.cpp \ + asmjit/core/codewriter.cpp \ + asmjit/core/compiler.cpp \ + asmjit/core/constpool.cpp \ + asmjit/core/cpuinfo.cpp \ + asmjit/core/emithelper.cpp \ + asmjit/core/emitter.cpp \ + asmjit/core/emitterutils.cpp \ + asmjit/core/environment.cpp \ + asmjit/core/errorhandler.cpp \ + asmjit/core/formatter.cpp \ + asmjit/core/funcargscontext.cpp \ + asmjit/core/func.cpp \ + asmjit/core/globals.cpp \ + asmjit/core/inst.cpp \ + asmjit/core/jitallocator.cpp \ + asmjit/core/jitruntime.cpp \ + asmjit/core/logger.cpp \ + asmjit/core/operand.cpp \ + asmjit/core/osutils.cpp \ + asmjit/core/ralocal.cpp \ + asmjit/core/rapass.cpp \ + asmjit/core/rastack.cpp \ + asmjit/core/string.cpp \ + asmjit/core/support.cpp \ + asmjit/core/target.cpp \ + asmjit/core/type.cpp \ + asmjit/core/virtmem.cpp \ + asmjit/core/zone.cpp \ + asmjit/core/zonehash.cpp \ + asmjit/core/zonelist.cpp \ + asmjit/core/zonestack.cpp \ + asmjit/core/zonetree.cpp \ + asmjit/core/zonevector.cpp + +JITOBJ=$(JITX86:asmjit/x86/%.cpp=build/x86.%.o) \ + $(JITARM:asmjit/arm/%.cpp=build/arm.%.o) \ + $(JIXCORE:asmjit/core/%.cpp=build/core.%.o) + +LEPTON_DIR=. + +include $(LEPTON_DIR)/Settings.mk + +EXTRAMAKE=Makefile.lammps.empty +LIB=liblepton.a + +ifeq ($(ENABLE_JIT),1) +OBJ += $(JITOBJ) +endif + +INC += $(LEPTON_INC) +CXXFLAGS += $(LEPTON_DEF) + +all: $(LIB) Makefile.lammps + +build: + mkdir -p build + +build/lepton.%.o: src/%.cpp build + $(CXX) $(INC) $(CXXFLAGS) -c $< -o $@ + +build/arm.%.o: asmjit/arm/%.cpp build + $(CXX) $(INC) $(CXXFLAGS) -c $< -o $@ + +build/x86.%.o: asmjit/x86/%.cpp build + $(CXX) $(INC) $(CXXFLAGS) -c $< -o $@ + +build/core.%.o: asmjit/core/%.cpp build + $(CXX) $(INC) $(CXXFLAGS) -c $< -o $@ + +Makefile.lammps: + cp $(EXTRAMAKE) $@ + sed -i -e 's,^.*lepton_SYSINC *=.*$$,lepton_SYSINC = $(DEF),' $@ + +.PHONY: all lib clean + +$(LIB) : $(OBJ) + $(AR) $(ARFLAGS) $@ $^ + +clean: + rm -f build/*.o $(LIB) *~ Makefile.lammps + + diff --git a/lib/lepton/Install.py b/lib/lepton/Install.py new file mode 100755 index 0000000000..34e01ad339 --- /dev/null +++ b/lib/lepton/Install.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python + +""" +Install.py tool to build the Lepton library +""" + +from __future__ import print_function +import sys, os, subprocess +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import get_cpus, fullpath + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS Lepton library build wrapper script") + +HELP = """ +Syntax from src dir: make lib-lepton args="-m machine" +Syntax from lib dir: python Install.py -m machine + +specify -m + +Examples: + +make lib-lepton args="-m serial" # build Lepton lib with same settings as in the serial Makefile in src +python Install.py -m mpi # build Lepton lib with same settings as in the mpi Makefile in src +""" + +# parse and process arguments + +parser.add_argument("-m", "--machine", + help="suffix of a /Makefile.* file used for compiling this library") + +args = parser.parse_args() + +# print help message and exit, if neither build nor path options are given +if not args.machine: + parser.print_help() + sys.exit(HELP) + +machine = args.machine + +# set lib from working dir + +cwd = fullpath('.') +lib = os.path.basename(cwd) + +if not os.path.exists("Makefile.%s" % machine): + sys.exit("lib/%s/Makefile.%s does not exist" % (lib, machine)) + +# make the library with parallel make +n_cpus = get_cpus() + +print("Building lib%s.a ..." % lib) +cmd = "make -f Makefile.%s clean; make -f Makefile.%s -j%d" % (machine, machine, n_cpus) +try: + txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT) + print(txt.decode('UTF-8')) +except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + +if os.path.exists("lib%s.a" % lib): + print("Build was successful") +else: + sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib)) + +if not os.path.exists("Makefile.lammps"): + print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/lepton/LICENSE b/lib/lepton/LICENSE new file mode 100644 index 0000000000..6359209705 --- /dev/null +++ b/lib/lepton/LICENSE @@ -0,0 +1,20 @@ +Portions copyright (c) 2009-2019 Stanford University and the Authors. +Authors: Peter Eastman and OpenMM contributors + +Permission is hereby granted, free of charge, to any person obtaining a +copy of this software and associated documentation files (the "Software"), +to deal in the Software without restriction, including without limitation +the rights to use, copy, modify, merge, publish, distribute, sublicense, +and/or sell copies of the Software, and to permit persons to whom the +Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, +DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR +OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE +USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/lib/lepton/Makefile.lammps.empty b/lib/lepton/Makefile.lammps.empty new file mode 100644 index 0000000000..57d5846c1b --- /dev/null +++ b/lib/lepton/Makefile.lammps.empty @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +lepton_SYSINC = +lepton_SYSLIB = +lepton_SYSPATH = diff --git a/lib/lepton/Makefile.mpi b/lib/lepton/Makefile.mpi new file mode 100644 index 0000000000..ee5d9aafae --- /dev/null +++ b/lib/lepton/Makefile.mpi @@ -0,0 +1,8 @@ +# -*- makefile -*- + +CC=mpicxx +CXXFLAGS=-D_DEFAULT_SOURCE -O2 -Wall -fPIC -std=c++11 +AR=ar +ARFLAGS=rc + +include Common.mk diff --git a/lib/lepton/Makefile.serial b/lib/lepton/Makefile.serial new file mode 100644 index 0000000000..bebe2ce873 --- /dev/null +++ b/lib/lepton/Makefile.serial @@ -0,0 +1,8 @@ +# -*- makefile -*- + +CC=g++ +CXXFLAGS=-D_DEFAULT_SOURCE -O3 -DNDEBUG -Wall -fPIC -std=c++11 -ffast-math -msse4.2 +AR=ar +ARFLAGS=rc + +include Common.mk diff --git a/lib/lepton/README.md b/lib/lepton/README.md new file mode 100644 index 0000000000..d83fe7ffc1 --- /dev/null +++ b/lib/lepton/README.md @@ -0,0 +1,28 @@ +This directory contains the lepton library from the OpenMM software +which allows to efficiently evaluate mathematical expressions from +strings. This library is used with the LEPTON package that support +force styles within LAMMPS that make use of this library. + +You can type "make lib-lepton" from the src directory to see help on how +to build this library via make commands, or you can do the same thing +by typing "python Install.py" from within this directory, or you can +do it manually by following the instructions below. + +--------------------- + +Lepton (short for “lightweight expression parser”) is a C++ library for +parsing, evaluating, differentiating, and analyzing mathematical +expressions. It takes expressions in the form of text strings, then +converts them to an internal representation suitable for evaluation or +analysis. Here are some of its major features: + +- Support for a large number of standard mathematical functions and operations. +- Support for user defined custom functions. +- A variety of optimizations for automatically simplifying expressions. +- Computing analytic derivatives. +- Representing parsed expressions in two different forms (tree or program) suitable for + further analysis or processing. +- Support for just-in-time compilation via asmjit library on x86 (autodetected) + This should make evaluation about 2 times faster + +Lepton was originally created for use in the [OpenMM project](https://openmm.org) diff --git a/lib/lepton/Settings.mk b/lib/lepton/Settings.mk new file mode 100644 index 0000000000..d7fd0ac22e --- /dev/null +++ b/lib/lepton/Settings.mk @@ -0,0 +1,17 @@ +# makefile variables and settings related to configuring JIT with Lepton. + +ENABLE_JIT=0 +ifeq ($(shell uname -m),x86_64) +ENABLE_JIT=1 +endif +ifeq ($(shell uname -m),amd64) +ENABLE_JIT=1 +endif + +LEPTON_INC = -I$(LEPTON_DIR)/include +LEPTON_DEF = -DLEPTON_BUILDING_STATIC_LIBRARY=1 + +ifeq ($(ENABLE_JIT),1) +LEPTON_INC += -I$(LEPTON_DIR) +LEPTON_DEF += -DLEPTON_USE_JIT=1 -DASMJIT_BUILD_X86=1 -DASMJIT_STATIC=1 -DASMJIT_BUILD_RELEASE=1 +endif diff --git a/lib/lepton/asmjit/LICENSE.md b/lib/lepton/asmjit/LICENSE.md new file mode 100644 index 0000000000..020a569dbd --- /dev/null +++ b/lib/lepton/asmjit/LICENSE.md @@ -0,0 +1,17 @@ +Copyright (c) 2008-2020 The AsmJit Authors + +This software is provided 'as-is', without any express or implied +warranty. In no event will the authors be held liable for any damages +arising from the use of this software. + +Permission is granted to anyone to use this software for any purpose, +including commercial applications, and to alter it and redistribute it +freely, subject to the following restrictions: + +1. The origin of this software must not be misrepresented; you must not + claim that you wrote the original software. If you use this software + in a product, an acknowledgment in the product documentation would be + appreciated but is not required. +2. Altered source versions must be plainly marked as such, and must not be + misrepresented as being the original software. +3. This notice may not be removed or altered from any source distribution. diff --git a/lib/lepton/asmjit/a64.h b/lib/lepton/asmjit/a64.h new file mode 100644 index 0000000000..ea4d304f05 --- /dev/null +++ b/lib/lepton/asmjit/a64.h @@ -0,0 +1,62 @@ +// This file is part of AsmJit project +// +// See asmjit.h or LICENSE.md for license and copyright information +// SPDX-License-Identifier: Zlib + +#ifndef ASMJIT_A64_H_INCLUDED +#define ASMJIT_A64_H_INCLUDED + +//! \addtogroup asmjit_a64 +//! +//! ### Emitters +//! +//! - \ref a64::Assembler - AArch64 assembler (must read, provides examples). +//! - \ref a64::Builder - AArch64 builder. +//! - \ref a64::Compiler - AArch64 compiler. +//! - \ref a64::Emitter - AArch64 emitter (abstract). +//! +//! ### Supported Instructions +//! +//! - Emitters: +//! - \ref a64::EmitterExplicitT - Provides all instructions that use explicit +//! operands, provides also utility functions. The member functions provided +//! are part of all ARM/AArch64 emitters. +//! +//! - Instruction representation: +//! - \ref a64::Inst::Id - instruction identifiers. +//! +//! ### Register Operands +//! +//! - \ref arm::Reg - Base class for any AArch32/AArch64 register. +//! - \ref arm::Gp - General purpose register: +//! - \ref arm::GpW - 32-bit register. +//! - \ref arm::GpX - 64-bit register. +//! - \ref arm::Vec - Vector (SIMD) register: +//! - \ref arm::VecB - 8-bit SIMD register (AArch64 only). +//! - \ref arm::VecH - 16-bit SIMD register (AArch64 only). +//! - \ref arm::VecS - 32-bit SIMD register. +//! - \ref arm::VecD - 64-bit SIMD register. +//! - \ref arm::VecV - 128-bit SIMD register. +//! +//! ### Memory Operands +//! +//! - \ref arm::Mem - AArch32/AArch64 memory operand that provides support for all ARM addressing features +//! including base, index, pre/post increment, and ARM-specific shift addressing and index extending. +//! +//! ### Other +//! +//! - \ref arm::Shift - Shift operation and value. +//! - \ref a64::Utils - Utilities that can help during code generation for AArch64. + +#include "./arm.h" +#include "./arm/a64assembler.h" +#include "./arm/a64builder.h" +#include "./arm/a64compiler.h" +#include "./arm/a64emitter.h" +#include "./arm/a64globals.h" +#include "./arm/a64instdb.h" +#include "./arm/a64operand.h" +#include "./arm/a64utils.h" + +#endif // ASMJIT_A64_H_INCLUDED + diff --git a/lib/lepton/asmjit/arm.h b/lib/lepton/asmjit/arm.h new file mode 100644 index 0000000000..57ffa815b8 --- /dev/null +++ b/lib/lepton/asmjit/arm.h @@ -0,0 +1,62 @@ +// This file is part of AsmJit project +// +// See asmjit.h or LICENSE.md for license and copyright information +// SPDX-License-Identifier: Zlib + +#ifndef ASMJIT_ARM_H_INCLUDED +#define ASMJIT_ARM_H_INCLUDED + +//! \addtogroup asmjit_arm +//! +//! ### Namespaces +//! +//! - \ref arm - arm namespace provides common functionality for both AArch32 and AArch64 backends. +//! - \ref a64 - a64 namespace provides support for AArch64 architecture. In addition it includes +//! \ref arm namespace, so you can only use a single namespace when targeting AArch64 architecture. +//! +//! ### Emitters +//! +//! - AArch64 +//! - \ref a64::Assembler - AArch64 assembler (must read, provides examples). +//! - \ref a64::Builder - AArch64 builder. +//! - \ref a64::Compiler - AArch64 compiler. +//! - \ref a64::Emitter - AArch64 emitter (abstract). +//! +//! ### Supported Instructions +//! +//! - AArch64: +//! - Emitters: +//! - \ref a64::EmitterExplicitT - Provides all instructions that use explicit operands, provides also +//! utility functions. The member functions provided are part of all AArch64 emitters. +//! - Instruction representation: +//! - \ref a64::Inst::Id - instruction identifiers. +//! +//! ### Register Operands +//! +//! - \ref arm::Reg - Base class for any AArch32/AArch64 register. +//! - \ref arm::Gp - General purpose register: +//! - \ref arm::GpW - 32-bit register. +//! - \ref arm::GpX - 64-bit register. +//! - \ref arm::Vec - Vector (SIMD) register: +//! - \ref arm::VecB - 8-bit SIMD register (AArch64 only). +//! - \ref arm::VecH - 16-bit SIMD register (AArch64 only). +//! - \ref arm::VecS - 32-bit SIMD register. +//! - \ref arm::VecD - 64-bit SIMD register. +//! - \ref arm::VecV - 128-bit SIMD register. +//! +//! ### Memory Operands +//! +//! - \ref arm::Mem - AArch32/AArch64 memory operand that provides support for all ARM addressing features +//! including base, index, pre/post increment, and ARM-specific shift addressing and index extending. +//! +//! ### Other +//! +//! - \ref arm::Shift - Shift operation and value (both AArch32 and AArch64). +//! - \ref arm::DataType - Data type that is part of an instruction in AArch32 mode. +//! - \ref a64::Utils - Utilities that can help during code generation for AArch64. + +#include "./core.h" +#include "./arm/armglobals.h" +#include "./arm/armoperand.h" + +#endif // ASMJIT_ARM_H_INCLUDED diff --git a/lib/lepton/asmjit/arm/a64archtraits_p.h b/lib/lepton/asmjit/arm/a64archtraits_p.h new file mode 100644 index 0000000000..87559c71d5 --- /dev/null +++ b/lib/lepton/asmjit/arm/a64archtraits_p.h @@ -0,0 +1,81 @@ +// This file is part of AsmJit project +// +// See asmjit.h or LICENSE.md for license and copyright information +// SPDX-License-Identifier: Zlib + +#ifndef ASMJIT_ARM_A64ARCHTRAITS_P_H_INCLUDED +#define ASMJIT_ARM_A64ARCHTRAITS_P_H_INCLUDED + +#include "../core/archtraits.h" +#include "../core/misc_p.h" +#include "../core/type.h" +#include "../arm/a64operand.h" + +ASMJIT_BEGIN_SUB_NAMESPACE(a64) + +//! \cond INTERNAL +//! \addtogroup asmjit_a64 +//! \{ + +static const constexpr ArchTraits a64ArchTraits = { + // SP/FP/LR/PC. + Gp::kIdSp, Gp::kIdFp, Gp::kIdLr, 0xFF, + + // Reserved. + { 0, 0, 0 }, + + // HW stack alignment (AArch64 requires stack aligned to 64 bytes). + 16, + + // Min/max stack offset - byte addressing is the worst, VecQ addressing the best. + 4095, 65520, + + // Instruction hints [Gp, Vec, ExtraVirt2, ExtraVirt3]. + {{ + InstHints::kPushPop, + InstHints::kPushPop, + InstHints::kNoHints, + InstHints::kNoHints + }}, + + // RegInfo. + #define V(index) OperandSignature{arm::RegTraits::kSignature} + {{ ASMJIT_LOOKUP_TABLE_32(V, 0) }}, + #undef V + + // RegTypeToTypeId. + #define V(index) TypeId(arm::RegTraits::kTypeId) + {{ ASMJIT_LOOKUP_TABLE_32(V, 0) }}, + #undef V + + // TypeIdToRegType. + #define V(index) (index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kInt8) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kUInt8) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kInt16) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kUInt16) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kInt32) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kUInt32) ? RegType::kARM_GpW : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kInt64) ? RegType::kARM_GpX : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kUInt64) ? RegType::kARM_GpX : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kIntPtr) ? RegType::kARM_GpX : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kUIntPtr) ? RegType::kARM_GpX : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kFloat32) ? RegType::kARM_VecS : \ + index + uint32_t(TypeId::_kBaseStart) == uint32_t(TypeId::kFloat64) ? RegType::kARM_VecD : RegType::kNone) + {{ ASMJIT_LOOKUP_TABLE_32(V, 0) }}, + #undef V + + // Word names of 8-bit, 16-bit, 32-bit, and 64-bit quantities. + { + ArchTypeNameId::kByte, + ArchTypeNameId::kHWord, + ArchTypeNameId::kWord, + ArchTypeNameId::kXWord + } +}; + +//! \} +//! \endcond + +ASMJIT_END_SUB_NAMESPACE + +#endif // ASMJIT_ARM_A64ARCHTRAITS_P_H_INCLUDED diff --git a/lib/lepton/asmjit/arm/a64assembler.cpp b/lib/lepton/asmjit/arm/a64assembler.cpp new file mode 100644 index 0000000000..485f05f491 --- /dev/null +++ b/lib/lepton/asmjit/arm/a64assembler.cpp @@ -0,0 +1,5115 @@ +// This file is part of AsmJit project +// +// See asmjit.h or LICENSE.md for license and copyright information +// SPDX-License-Identifier: Zlib + +#include "../core/api-build_p.h" +#if !defined(ASMJIT_NO_AARCH64) + +#include "../core/codewriter_p.h" +#include "../core/cpuinfo.h" +#include "../core/emitterutils_p.h" +#include "../core/formatter.h" +#include "../core/logger.h" +#include "../core/misc_p.h" +#include "../core/support.h" +#include "../arm/armformatter_p.h" +#include "../arm/a64assembler.h" +#include "../arm/a64emithelper_p.h" +#include "../arm/a64instdb_p.h" +#include "../arm/a64utils.h" + +ASMJIT_BEGIN_SUB_NAMESPACE(a64) + +// a64::Assembler - Cond +// ===================== + +static inline uint32_t condCodeToOpcodeCond(uint32_t cond) noexcept { + return (uint32_t(cond) - 2u) & 0xFu; +} + +// a64::Assembler - Bits +// ===================== + +template +static inline constexpr uint32_t B(const T& index) noexcept { return uint32_t(1u) << uint32_t(index); } + +static constexpr uint32_t kSP = Gp::kIdSp; +static constexpr uint32_t kZR = Gp::kIdZr; +static constexpr uint32_t kWX = InstDB::kWX; + +// a64::Assembler - ShiftOpToLdStOptMap +// ==================================== + +// Table that maps ShiftOp to OPT part in LD/ST (register) opcode. +#define VALUE(index) index == uint32_t(ShiftOp::kUXTW) ? 2u : \ + index == uint32_t(ShiftOp::kLSL) ? 3u : \ + index == uint32_t(ShiftOp::kSXTW) ? 6u : \ + index == uint32_t(ShiftOp::kSXTX) ? 7u : 0xFF +static const uint8_t armShiftOpToLdStOptMap[] = { ASMJIT_LOOKUP_TABLE_16(VALUE, 0) }; +#undef VALUE + +static inline constexpr uint32_t diff(RegType a, RegType b) noexcept { + return uint32_t(a) - uint32_t(b); +} + +// asmjit::a64::Assembler - SizeOp +// =============================== + +//! Struct that contains Size (2 bits), Q flag, and S (scalar) flag. These values +//! are used to encode Q, Size, and Scalar fields in an opcode. +struct SizeOp { + enum : uint8_t { + k128BitShift = 0, + kScalarShift = 1, + kSizeShift = 2, + + kQ = uint8_t(1u << k128BitShift), + kS = uint8_t(1u << kScalarShift), + + k00 = uint8_t(0 << kSizeShift), + k01 = uint8_t(1 << kSizeShift), + k10 = uint8_t(2 << kSizeShift), + k11 = uint8_t(3 << kSizeShift), + + k00Q = k00 | kQ, + k01Q = k01 | kQ, + k10Q = k10 | kQ, + k11Q = k11 | kQ, + + k00S = k00 | kS, + k01S = k01 | kS, + k10S = k10 | kS, + k11S = k11 | kS, + + kInvalid = 0xFFu, + + // Masks used by SizeOpMap. + kSzQ = (0x3u << kSizeShift) | kQ, + kSzS = (0x3u << kSizeShift) | kS, + kSzQS = (0x3u << kSizeShift) | kQ | kS + }; + + uint8_t value; + + inline bool isValid() const noexcept { return value != kInvalid; } + inline void makeInvalid() noexcept { value = kInvalid; } + + inline uint32_t q() const noexcept { return (value >> k128BitShift) & 0x1u; } + inline uint32_t qs() const noexcept { return ((value >> k128BitShift) | (value >> kScalarShift)) & 0x1u; } + inline uint32_t scalar() const noexcept { return (value >> kScalarShift) & 0x1u; } + inline uint32_t size() const noexcept { return (value >> kSizeShift) & 0x3u; } + + inline void decrementSize() noexcept { + ASMJIT_ASSERT(size() > 0); + value = uint8_t(value - (1u << kSizeShift)); + } +}; + +struct SizeOpTable { + enum TableId : uint8_t { + kTableBin = 0, + kTableAny, + kCount + }; + + // 40 elements for each combination. + SizeOp array[(uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB) + 1) * 8]; +}; + +#define VALUE_BIN(x) { \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k00 : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k00Q : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeB )) ? SizeOp::k00 : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeB )) ? SizeOp::k00Q : SizeOp::kInvalid \ +} + +#define VALUE_ANY(x) { \ + x == (((uint32_t(RegType::kARM_VecB) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k00S : \ + x == (((uint32_t(RegType::kARM_VecH) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k01S : \ + x == (((uint32_t(RegType::kARM_VecS) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k10S : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeNone)) ? SizeOp::k11S : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeB )) ? SizeOp::k00 : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeB )) ? SizeOp::k00Q : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeH )) ? SizeOp::k01 : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeH )) ? SizeOp::k01Q : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeS )) ? SizeOp::k10 : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeS )) ? SizeOp::k10Q : \ + x == (((uint32_t(RegType::kARM_VecD) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeD )) ? SizeOp::k11S : \ + x == (((uint32_t(RegType::kARM_VecV) - uint32_t(RegType::kARM_VecB)) << 3) | (Vec::kElementTypeD )) ? SizeOp::k11Q : SizeOp::kInvalid \ +} + +static const SizeOpTable sizeOpTable[SizeOpTable::kCount] = { + {{ ASMJIT_LOOKUP_TABLE_40(VALUE_BIN, 0) }}, + {{ ASMJIT_LOOKUP_TABLE_40(VALUE_ANY, 0) }} +}; + +#undef VALUE_ANY +#undef VALUE_BIN + +struct SizeOpMap { + uint8_t tableId; + uint8_t sizeOpMask; + uint16_t acceptMask; +}; + +static const constexpr SizeOpMap sizeOpMap[InstDB::kVO_Count] = { + { // kVO_V_B: + SizeOpTable::kTableBin, SizeOp::kQ , uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q)) + }, + + { // kVO_V_BH: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k01) | B(SizeOp::k01Q)) + }, + + { // kVO_V_BH_4S: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k10Q)) + }, + + { // kVO_V_BHS: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k10) | B(SizeOp::k10Q)) + }, + + { // kVO_V_BHS_D2: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k10) | B(SizeOp::k10Q) | B(SizeOp::k11Q)) + }, + + { // kVO_V_HS: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k10) | B(SizeOp::k10Q)) + }, + + { // kVO_V_S: + SizeOpTable::kTableAny, SizeOp::kQ , uint16_t(B(SizeOp::k10) | B(SizeOp::k10Q)) + }, + + { // kVO_V_B8H4: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k01)) + }, + + { // kVO_V_B8H4S2: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k01) | B(SizeOp::k10)) + }, + + { // kVO_V_B8D1: + SizeOpTable::kTableAny, SizeOp::kSzQ , uint16_t(B(SizeOp::k00) | B(SizeOp::k11S)) + }, + + { // kVO_V_H4S2: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k01) | B(SizeOp::k10)) + }, + + { // kVO_V_B16: + SizeOpTable::kTableBin, SizeOp::kQ , uint16_t(B(SizeOp::k00Q)) + }, + + { // kVO_V_B16H8: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00Q) | B(SizeOp::k01Q)) + }, + + { // kVO_V_B16H8S4: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00Q) | B(SizeOp::k01Q) | B(SizeOp::k10Q)) + }, + + { // kVO_V_B16D2: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00Q) | B(SizeOp::k11Q)) + }, + + { // kVO_V_H8S4: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k01Q) | B(SizeOp::k10Q)) + }, + + { // kVO_V_S4: + SizeOpTable::kTableAny, 0 , uint16_t(B(SizeOp::k10Q)) + }, + + { // kVO_V_D2: + SizeOpTable::kTableAny, 0 , uint16_t(B(SizeOp::k11Q)) + }, + + { // kVO_SV_BHS: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k00S) | B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k01S) | B(SizeOp::k10) | B(SizeOp::k10Q) | B(SizeOp::k10S)) + }, + + { // kVO_SV_B8H4S2: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00S) | B(SizeOp::k01) | B(SizeOp::k01S) | B(SizeOp::k10) | B(SizeOp::k10S)) + }, + + { // kVO_SV_HS: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k01S) | B(SizeOp::k10) | B(SizeOp::k10Q) | B(SizeOp::k10S)) + }, + + { // kVO_V_Any: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k10) | B(SizeOp::k10Q) | B(SizeOp::k11S) | B(SizeOp::k11Q)) + }, + + { // kVO_SV_Any: + SizeOpTable::kTableAny, SizeOp::kSzQS, uint16_t(B(SizeOp::k00) | B(SizeOp::k00Q) | B(SizeOp::k00S) | + B(SizeOp::k01) | B(SizeOp::k01Q) | B(SizeOp::k01S) | + B(SizeOp::k10) | B(SizeOp::k10Q) | B(SizeOp::k10S) | + B(SizeOp::k11) | B(SizeOp::k11Q) | B(SizeOp::k11S)) + } +}; + +static const Operand_& significantSimdOp(const Operand_& o0, const Operand_& o1, uint32_t instFlags) noexcept { + return !(instFlags & InstDB::kInstFlagLong) ? o0 : o1; +} + +static inline SizeOp armElementTypeToSizeOp(uint32_t vecOpType, RegType regType, uint32_t elementType) noexcept { + // Instruction data or Assembler is wrong if this triggers an assertion failure. + ASMJIT_ASSERT(vecOpType < InstDB::kVO_Count); + // ElementType uses 3 bits in the operand signature, it should never overflow. + ASMJIT_ASSERT(elementType <= 0x7u); + + const SizeOpMap& map = sizeOpMap[vecOpType]; + const SizeOpTable& table = sizeOpTable[map.tableId]; + + size_t index = (Support::min(diff(regType, RegType::kARM_VecB), diff(RegType::kARM_VecV, RegType::kARM_VecB) + 1) << 3) | elementType; + SizeOp op = table.array[index]; + SizeOp modifiedOp { uint8_t(op.value & map.sizeOpMask) }; + + if (!Support::bitTest(map.acceptMask, op.value)) + modifiedOp.makeInvalid(); + + return modifiedOp; +} + +// a64::Assembler - Immediate Encoding Utilities (Integral) +// ======================================================== + +using Utils::LogicalImm; + +struct HalfWordImm { + uint32_t hw; + uint32_t inv; + uint32_t imm; +}; + +struct LMHImm { + uint32_t lm; + uint32_t h; + uint32_t maxRmId; +}; + +static inline uint32_t countZeroHalfWords64(uint64_t imm) noexcept { + return uint32_t((imm & 0x000000000000FFFFu) == 0) + + uint32_t((imm & 0x00000000FFFF0000u) == 0) + + uint32_t((imm & 0x0000FFFF00000000u) == 0) + + uint32_t((imm & 0xFFFF000000000000u) == 0) ; +} + +static uint32_t encodeMovSequence32(uint32_t out[2], uint32_t imm, uint32_t rd, uint32_t x) noexcept { + ASMJIT_ASSERT(rd <= 31); + + uint32_t kMovZ = 0b01010010100000000000000000000000 | (x << 31); + uint32_t kMovN = 0b00010010100000000000000000000000; + uint32_t kMovK = 0b01110010100000000000000000000000; + + if ((imm & 0xFFFF0000u) == 0x00000000u) { + out[0] = kMovZ | (0 << 21) | ((imm & 0xFFFFu) << 5) | rd; + return 1; + } + + if ((imm & 0xFFFF0000u) == 0xFFFF0000u) { + out[0] = kMovN | (0 << 21) | ((~imm & 0xFFFFu) << 5) | rd; + return 1; + } + + if ((imm & 0x0000FFFFu) == 0x00000000u) { + out[0] = kMovZ | (1 << 21) | ((imm >> 16) << 5) | rd; + return 1; + } + + if ((imm & 0x0000FFFFu) == 0x0000FFFFu) { + out[0] = kMovN | (1 << 21) | ((~imm >> 16) << 5) | rd; + return 1; + } + + out[0] = kMovZ | (0 << 21) | ((imm & 0xFFFFu) << 5) | rd; + out[1] = kMovK | (1 << 21) | ((imm >> 16) << 5) | rd; + return 2; +} + +static uint32_t encodeMovSequence64(uint32_t out[4], uint64_t imm, uint32_t rd, uint32_t x) noexcept { + ASMJIT_ASSERT(rd <= 31); + + uint32_t kMovZ = 0b11010010100000000000000000000000; + uint32_t kMovN = 0b10010010100000000000000000000000; + uint32_t kMovK = 0b11110010100000000000000000000000; + + if (imm <= 0xFFFFFFFFu) + return encodeMovSequence32(out, uint32_t(imm), rd, x); + + uint32_t zhw = countZeroHalfWords64( imm); + uint32_t ohw = countZeroHalfWords64(~imm); + + if (zhw >= ohw) { + uint32_t op = kMovZ; + uint32_t count = 0; + + for (uint32_t hwIndex = 0; hwIndex < 4; hwIndex++, imm >>= 16) { + uint32_t hwImm = uint32_t(imm & 0xFFFFu); + if (hwImm == 0) + continue; + + out[count++] = op | (hwIndex << 21) | (hwImm << 5) | rd; + op = kMovK; + } + + // This should not happen - zero should be handled by encodeMovSequence32(). + ASMJIT_ASSERT(count > 0); + + return count; + } + else { + uint32_t op = kMovN; + uint32_t count = 0; + uint32_t negMask = 0xFFFFu; + + for (uint32_t hwIndex = 0; hwIndex < 4; hwIndex++, imm >>= 16) { + uint32_t hwImm = uint32_t(imm & 0xFFFFu); + if (hwImm == 0xFFFFu) + continue; + + out[count++] = op | (hwIndex << 21) | ((hwImm ^ negMask) << 5) | rd; + op = kMovK; + negMask = 0; + } + + if (count == 0) { + out[count++] = kMovN | ((0xFFFF ^ negMask) << 5) | rd; + } + + return count; + } +} + +static inline bool encodeLMH(uint32_t sizeField, uint32_t elementIndex, LMHImm* out) noexcept { + if (sizeField != 1 && sizeField != 2) + return false; + + uint32_t hShift = 3u - sizeField; + uint32_t lmShift = sizeField - 1u; + uint32_t maxElementIndex = 15u >> sizeField; + + out->h = elementIndex >> hShift; + out->lm = (elementIndex << lmShift) & 0x3u; + out->maxRmId = (8u << sizeField) - 1; + + return elementIndex <= maxElementIndex; +} + +// [.......A|B.......|.......C|D.......|.......E|F.......|.......G|H.......] +static inline uint32_t encodeImm64ByteMaskToImm8(uint64_t imm) noexcept { + return uint32_t(((imm >> (7 - 0)) & 0b00000011) | // [.......G|H.......] + ((imm >> (23 - 2)) & 0b00001100) | // [.......E|F.......] + ((imm >> (39 - 4)) & 0b00110000) | // [.......C|D.......] + ((imm >> (55 - 6)) & 0b11000000)); // [.......A|B.......] +} + +// a64::Assembler - Opcode +// ======================= + +//! Helper class to store and manipulate ARM opcode. +struct Opcode { + uint32_t v; + + enum Bits : uint32_t { + kN = (1u << 22), + kQ = (1u << 30), + kX = (1u << 31) + }; + + // -------------------------------------------------------------------------- + // [Opcode Builder] + // -------------------------------------------------------------------------- + + inline uint32_t get() const noexcept { return v; } + inline void reset(uint32_t value) noexcept { v = value; } + + inline bool hasQ() const noexcept { return (v & kQ) != 0; } + inline bool hasX() const noexcept { return (v & kX) != 0; } + + template + inline Opcode& addImm(T value, uint32_t bitIndex) noexcept { return operator|=(uint32_t(value) << bitIndex); } + + template + inline Opcode& xorImm(T value, uint32_t bitIndex) noexcept { return operator^=(uint32_t(value) << bitIndex); } + + template + inline Opcode& addIf(T value, const Condition& condition) noexcept { return operator|=(condition ? uint32_t(value) : uint32_t(0)); } + + inline Opcode& addLogicalImm(const LogicalImm& logicalImm) noexcept { + addImm(logicalImm.n, 22); + addImm(logicalImm.r, 16); + addImm(logicalImm.s, 10); + return *this; + } + + inline Opcode& addReg(uint32_t id, uint32_t bitIndex) noexcept { return operator|=((id & 31u) << bitIndex); } + inline Opcode& addReg(const Operand_& op, uint32_t bitIndex) noexcept { return addReg(op.id(), bitIndex); } + + inline Opcode& operator=(uint32_t x) noexcept { v = x; return *this; } + inline Opcode& operator&=(uint32_t x) noexcept { v &= x; return *this; } + inline Opcode& operator|=(uint32_t x) noexcept { v |= x; return *this; } + inline Opcode& operator^=(uint32_t x) noexcept { v ^= x; return *this; } + + inline uint32_t operator&(uint32_t x) const noexcept { return v & x; } + inline uint32_t operator|(uint32_t x) const noexcept { return v | x; } + inline uint32_t operator^(uint32_t x) const noexcept { return v ^ x; } +}; + +// a64::Assembler - Signature Utilities +// ==================================== + +// TODO: [ARM] Deprecate matchSignature. +static inline bool matchSignature(const Operand_& o0, const Operand_& o1, uint32_t instFlags) noexcept { + if (!(instFlags & (InstDB::kInstFlagLong | InstDB::kInstFlagNarrow))) + return o0.signature() == o1.signature(); + + // TODO: [ARM] Something smart to validate this. + return true; +} + +static inline bool matchSignature(const Operand_& o0, const Operand_& o1, const Operand_& o2, uint32_t instFlags) noexcept { + return matchSignature(o0, o1, instFlags) && o1.signature() == o2.signature(); +} + +static inline bool matchSignature(const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_& o3, uint32_t instFlags) noexcept { + return matchSignature(o0, o1, instFlags) && o1.signature() == o2.signature() && o2.signature() == o3.signature();; +} + +// Memory must be either: +// 1. Absolute address, which will be converted to relative. +// 2. Relative displacement (Label). +// 3. Base register + either offset or index. +static inline bool armCheckMemBaseIndexRel(const Mem& mem) noexcept { + // Allowed base types (Nothing, Label, and GpX). + constexpr uint32_t kBaseMask = B(0) | + B(RegType::kLabelTag) | + B(RegType::kARM_GpX); + + // Allowed index types (Nothing, GpW, and GpX). + constexpr uint32_t kIndexMask = B(0) | + B(RegType::kARM_GpW) | + B(RegType::kARM_GpX) ; + + RegType baseType = mem.baseType(); + RegType indexType = mem.indexType(); + + if (!Support::bitTest(kBaseMask, baseType)) + return false; + + if (baseType > RegType::kLabelTag) { + // Index allows either GpW or GpX. + if (!Support::bitTest(kIndexMask, indexType)) + return false; + + if (indexType == RegType::kNone) + return true; + else + return !mem.hasOffset(); + } + else { + // No index register allowed if this is a PC relative address (literal). + return indexType == RegType::kNone; + } +} + +struct EncodeFpOpcodeBits { + uint32_t sizeMask; + uint32_t mask[3]; +}; + +static inline bool pickFpOpcode(const Vec& reg, uint32_t sOp, uint32_t sHf, uint32_t vOp, uint32_t vHf, Opcode* opcode, uint32_t* szOut) noexcept { + static constexpr uint32_t kQBitIndex = 30; + + static const EncodeFpOpcodeBits szBits[InstDB::kHF_Count] = { + { B(2) | B(1) , { 0u , 0u, B(22) } }, + { B(2) | B(1) | B(0), { 0u , 0u, 0u } }, + { B(2) | B(1) | B(0), { B(23) | B(22) , 0u, B(22) } }, + { B(2) | B(1) | B(0), { B(22) | B(20) | B(19) , 0u, B(22) } }, + { B(2) | B(1) | B(0), { B(22) | B(21) | B(15) | B(14), 0u, B(22) } }, + { B(2) | B(1) | B(0), { B(23) , 0u, B(22) } } + }; + + if (!reg.hasElementType()) { + // Scalar operation [HSD]. + uint32_t sz = diff(reg.type(), RegType::kARM_VecH); + if (sz > 2u || !Support::bitTest(szBits[sHf].sizeMask, sz)) + return false; + + opcode->reset(szBits[sHf].mask[sz] ^ sOp); + *szOut = sz; + return sOp != 0; + } + else { + // Vector operation [HSD]. + uint32_t q = diff(reg.type(), RegType::kARM_VecD); + uint32_t sz = reg.elementType() - Vec::kElementTypeH; + + if (q > 1u || sz > 2u || !Support::bitTest(szBits[vHf].sizeMask, sz)) + return false; + + opcode->reset(szBits[vHf].mask[sz] ^ (vOp | (q << kQBitIndex))); + *szOut = sz; + return vOp != 0; + } +} + +static inline bool pickFpOpcode(const Vec& reg, uint32_t sOp, uint32_t sHf, uint32_t vOp, uint32_t vHf, Opcode* opcode) noexcept { + uint32_t sz; + return pickFpOpcode(reg, sOp, sHf, vOp, vHf, opcode, &sz); +} + +// a64::Assembler - Operand Checks +// =============================== + +// Checks whether all operands have the same signature. +static inline bool checkSignature(const Operand_& o0, const Operand_& o1) noexcept { + return o0.signature() == o1.signature(); +} + +static inline bool checkSignature(const Operand_& o0, const Operand_& o1, const Operand_& o2) noexcept { + return o0.signature() == o1.signature() && + o1.signature() == o2.signature(); +} + +static inline bool checkSignature(const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_& o3) noexcept { + return o0.signature() == o1.signature() && + o1.signature() == o2.signature() && + o2.signature() == o3.signature(); +} + +// Checks whether the register is GP register of the allowed types. +// +// Allowed is a 2-bit mask, where the first bits allows GpW and the second bit +// allows GpX. These bits are usually stored within the instruction, but could +// be also hardcoded in the assembler for instructions where GP types are not +// selectable. +static inline bool checkGpType(const Operand_& op, uint32_t allowed) noexcept { + RegType type = op.as().type(); + return Support::bitTest(allowed << uint32_t(RegType::kARM_GpW), type); +} + +static inline bool checkGpType(const Operand_& op, uint32_t allowed, uint32_t* x) noexcept { + // NOTE: We set 'x' to one only when GpW is allowed, otherwise the X is part + // of the opcode and we cannot set it. This is why this works without requiring + // additional logic. + RegType type = op.as().type(); + *x = diff(type, RegType::kARM_GpW) & allowed; + return Support::bitTest(allowed << uint32_t(RegType::kARM_GpW), type); +} + +static inline bool checkGpType(const Operand_& o0, const Operand_& o1, uint32_t allowed, uint32_t* x) noexcept { + return checkGpType(o0, allowed, x) && checkSignature(o0, o1); +} + +static inline bool checkGpType(const Operand_& o0, const Operand_& o1, const Operand_& o2, uint32_t allowed, uint32_t* x) noexcept { + return checkGpType(o0, allowed, x) && checkSignature(o0, o1, o2); +} + +static inline bool checkGpId(const Operand_& op, uint32_t hiId = kZR) noexcept { + uint32_t id = op.as().id(); + return id < 31u || id == hiId; +} + +static inline bool checkGpId(const Operand_& o0, const Operand_& o1, uint32_t hiId = kZR) noexcept { + uint32_t id0 = o0.as().id(); + uint32_t id1 = o1.as().id(); + + return (id0 < 31u || id0 == hiId) && (id1 < 31u || id1 == hiId); +} + +static inline bool checkGpId(const Operand_& o0, const Operand_& o1, const Operand_& o2, uint32_t hiId = kZR) noexcept { + uint32_t id0 = o0.as().id(); + uint32_t id1 = o1.as().id(); + uint32_t id2 = o2.as().id(); + + return (id0 < 31u || id0 == hiId) && (id1 < 31u || id1 == hiId) && (id2 < 31u || id2 == hiId); +} + +static inline bool checkVecId(const Operand_& op) noexcept { + uint32_t id = op.as().id(); + return id <= 31u; +} + +static inline bool checkVecId(const Operand_& o0, const Operand_& o1) noexcept { + uint32_t id0 = o0.as().id(); + uint32_t id1 = o1.as().id(); + + return (id0 | id1) <= 31u; +} + +/* Unused at the moment. +static inline bool checkVecId(const Operand_& o0, const Operand_& o1, const Operand_& o2) noexcept { + uint32_t id0 = o0.as().id(); + uint32_t id1 = o1.as().id(); + uint32_t id2 = o2.as().id(); + + return (id0 | id1 | id2) <= 31u; +} + +static inline bool checkVecId(const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_& o3) noexcept { + uint32_t id0 = o0.as().id(); + uint32_t id1 = o1.as().id(); + uint32_t id2 = o2.as().id(); + uint32_t id3 = o3.as().id(); + + return (id0 | id1 | id2 | id3) <= 31u; +} +*/ + +static inline bool checkMemBase(const Mem& mem) noexcept { + return mem.baseType() == RegType::kARM_GpX && mem.baseId() <= 31; +} + +static inline bool checkEven(const Operand_& o0, const Operand_& o1) noexcept { + return ((o0.id() | o1.id()) & 1) == 0; +} + +static inline bool checkConsecutive(const Operand_& o0, const Operand_& o1) noexcept { + return ((o0.id() + 1u) & 0x1Fu) == o1.id(); +} + +static inline bool checkConsecutive(const Operand_& o0, const Operand_& o1, const Operand_& o2) noexcept { + return ((o0.id() + 1u) & 0x1Fu) == o1.id() && + ((o0.id() + 2u) & 0x1Fu) == o2.id(); +} + +static inline bool checkConsecutive(const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_& o3) noexcept { + return ((o0.id() + 1u) & 0x1Fu) == o1.id() && + ((o0.id() + 2u) & 0x1Fu) == o2.id() && + ((o0.id() + 3u) & 0x1Fu) == o3.id(); +} + +// a64::Assembler - CheckReg +// ========================= + +#define V(index) (index == uint32_t(RegType::kARM_GpW) ? Gp::kIdZr : \ + index == uint32_t(RegType::kARM_GpX) ? Gp::kIdZr : \ + index == uint32_t(RegType::kARM_VecB) ? 31u : \ + index == uint32_t(RegType::kARM_VecH) ? 31u : \ + index == uint32_t(RegType::kARM_VecS) ? 31u : \ + index == uint32_t(RegType::kARM_VecD) ? 31u : \ + index == uint32_t(RegType::kARM_VecV) ? 31u : 0) +static const Support::Array commonHiRegIdOfType = {{ + ASMJIT_LOOKUP_TABLE_32(V, 0) +}}; +#undef V + +static inline bool checkValidRegs(const Operand_& o0) noexcept { + return ((o0.id() < 31) | (o0.id() == commonHiRegIdOfType[o0.as().type()])); +} + +static inline bool checkValidRegs(const Operand_& o0, const Operand_& o1) noexcept { + return ((o0.id() < 31) | (o0.id() == commonHiRegIdOfType[o0.as().type()])) & + ((o1.id() < 31) | (o1.id() == commonHiRegIdOfType[o1.as().type()])) ; +} + +static inline bool checkValidRegs(const Operand_& o0, const Operand_& o1, const Operand_& o2) noexcept { + return ((o0.id() < 31) | (o0.id() == commonHiRegIdOfType[o0.as().type()])) & + ((o1.id() < 31) | (o1.id() == commonHiRegIdOfType[o1.as().type()])) & + ((o2.id() < 31) | (o2.id() == commonHiRegIdOfType[o2.as().type()])) ; +} + +static inline bool checkValidRegs(const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_& o3) noexcept { + return ((o0.id() < 31) | (o0.id() == commonHiRegIdOfType[o0.as().type()])) & + ((o1.id() < 31) | (o1.id() == commonHiRegIdOfType[o1.as().type()])) & + ((o2.id() < 31) | (o2.id() == commonHiRegIdOfType[o2.as().type()])) & + ((o3.id() < 31) | (o3.id() == commonHiRegIdOfType[o3.as().type()])) ; +} + +// a64::Assembler - Construction & Destruction +// =========================================== + +Assembler::Assembler(CodeHolder* code) noexcept : BaseAssembler() { + _archMask = uint64_t(1) << uint32_t(Arch::kAArch64); + assignEmitterFuncs(this); + + if (code) + code->attach(this); +} + +Assembler::~Assembler() noexcept {} + +// a64::Assembler - Emit +// ===================== + +#define ENC_OPS1(OP0) \ + (uint32_t(OperandType::k##OP0)) + +#define ENC_OPS2(OP0, OP1) \ + (uint32_t(OperandType::k##OP0) + \ + (uint32_t(OperandType::k##OP1) << 3)) + +#define ENC_OPS3(OP0, OP1, OP2) \ + (uint32_t(OperandType::k##OP0) + \ + (uint32_t(OperandType::k##OP1) << 3) + \ + (uint32_t(OperandType::k##OP2) << 6)) + +#define ENC_OPS4(OP0, OP1, OP2, OP3) \ + (uint32_t(OperandType::k##OP0) + \ + (uint32_t(OperandType::k##OP1) << 3) + \ + (uint32_t(OperandType::k##OP2) << 6) + \ + (uint32_t(OperandType::k##OP3) << 9)) + +Error Assembler::_emit(InstId instId, const Operand_& o0, const Operand_& o1, const Operand_& o2, const Operand_* opExt) { + // Logging/Validation/Error. + constexpr InstOptions kRequiresSpecialHandling = InstOptions::kReserved; + + Error err; + CodeWriter writer(this); + + // Combine all instruction options and also check whether the instruction + // is valid. All options that require special handling (including invalid + // instruction) are handled by the next branch. + InstOptions options = InstOptions(instId - 1 >= Inst::_kIdCount - 1) | InstOptions((size_t)(_bufferEnd - writer.cursor()) < 4) | instOptions() | forcedInstOptions(); + + CondCode instCC = BaseInst::extractARMCondCode(instId); + instId = instId & uint32_t(InstIdParts::kRealId); + + if (instId >= Inst::_kIdCount) + instId = 0; + + const InstDB::InstInfo* instInfo = &InstDB::_instInfoTable[instId]; + uint32_t encodingIndex = instInfo->_encodingDataIndex; + + Opcode opcode; + uint32_t isign4; + uint32_t instFlags; + + const Operand_& o3 = opExt[EmitterUtils::kOp3]; + const Operand_* rmRel = nullptr; + + uint32_t multipleOpData[4]; + uint32_t multipleOpCount; + + // These are only used when instruction uses a relative displacement. + OffsetFormat offsetFormat; // Offset format. + uint64_t offsetValue; // Offset value (if known). + + if (ASMJIT_UNLIKELY(Support::test(options, kRequiresSpecialHandling))) { + if (ASMJIT_UNLIKELY(!_code)) + return reportError(DebugUtils::errored(kErrorNotInitialized)); + + // Unknown instruction. + if (ASMJIT_UNLIKELY(instId == 0)) + goto InvalidInstruction; + + // Condition code can only be used with 'B' instruction. + if (ASMJIT_UNLIKELY(instCC != CondCode::kAL && instId != Inst::kIdB)) + goto InvalidInstruction; + + // Grow request, happens rarely. + err = writer.ensureSpace(this, 4); + if (ASMJIT_UNLIKELY(err)) + goto Failed; + +#ifndef ASMJIT_NO_VALIDATION + // Strict validation. + if (hasDiagnosticOption(DiagnosticOptions::kValidateAssembler)) { + Operand_ opArray[Globals::kMaxOpCount]; + EmitterUtils::opArrayFromEmitArgs(opArray, o0, o1, o2, opExt); + + err = _funcs.validate(arch(), BaseInst(instId, options, _extraReg), opArray, Globals::kMaxOpCount, ValidationFlags::kNone); + if (ASMJIT_UNLIKELY(err)) + goto Failed; + } +#endif + } + + // Signature of the first 4 operands. + isign4 = (uint32_t(o0.opType()) ) + + (uint32_t(o1.opType()) << 3) + + (uint32_t(o2.opType()) << 6) + + (uint32_t(o3.opType()) << 9); + instFlags = instInfo->flags(); + + switch (instInfo->_encoding) { + // ------------------------------------------------------------------------ + // [Base - Universal] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseOp: { + const InstDB::EncodingData::BaseOp& opData = InstDB::EncodingData::baseOp[encodingIndex]; + + if (isign4 == 0) { + opcode.reset(opData.opcode); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseOpImm: { + const InstDB::EncodingData::BaseOpImm& opData = InstDB::EncodingData::baseOpImm[encodingIndex]; + + if (isign4 == ENC_OPS1(Imm)) { + uint64_t imm = o0.as().valueAs(); + uint32_t immMax = 1u << opData.immBits; + + if (imm >= immMax) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(imm, opData.immOffset); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseR: { + const InstDB::EncodingData::BaseR& opData = InstDB::EncodingData::baseR[encodingIndex]; + + if (isign4 == ENC_OPS1(Reg)) { + if (!checkGpType(o0, opData.rType)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.rHiId)) + goto InvalidPhysId; + + opcode.reset(opData.opcode); + opcode.addReg(o0, opData.rShift); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseRR: { + const InstDB::EncodingData::BaseRR& opData = InstDB::EncodingData::baseRR[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + uint32_t x; + if (!checkGpType(o0, opData.aType, &x)) + goto InvalidInstruction; + + if (!checkGpType(o1, opData.bType)) + goto InvalidInstruction; + + if (opData.uniform && !checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.aHiId)) + goto InvalidPhysId; + + if (!checkGpId(o1, opData.bHiId)) + goto InvalidPhysId; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addReg(o1, opData.bShift); + opcode.addReg(o0, opData.aShift); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseRRR: { + const InstDB::EncodingData::BaseRRR& opData = InstDB::EncodingData::baseRRR[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + uint32_t x; + if (!checkGpType(o0, opData.aType, &x)) + goto InvalidInstruction; + + if (!checkGpType(o1, opData.bType)) + goto InvalidInstruction; + + if (!checkGpType(o2, opData.cType)) + goto InvalidInstruction; + + if (opData.uniform && !checkSignature(o0, o1, o2)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.aHiId)) + goto InvalidPhysId; + + if (!checkGpId(o1, opData.bHiId)) + goto InvalidPhysId; + + if (!checkGpId(o2, opData.cHiId)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseRRRR: { + const InstDB::EncodingData::BaseRRRR& opData = InstDB::EncodingData::baseRRRR[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg)) { + uint32_t x; + if (!checkGpType(o0, opData.aType, &x)) + goto InvalidInstruction; + + if (!checkGpType(o1, opData.bType)) + goto InvalidInstruction; + + if (!checkGpType(o2, opData.cType)) + goto InvalidInstruction; + + if (!checkGpType(o3, opData.dType)) + goto InvalidInstruction; + + if (opData.uniform && !checkSignature(o0, o1, o2, o3)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.aHiId)) + goto InvalidPhysId; + + if (!checkGpId(o1, opData.bHiId)) + goto InvalidPhysId; + + if (!checkGpId(o2, opData.cHiId)) + goto InvalidPhysId; + + if (!checkGpId(o3, opData.dHiId)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addReg(o3, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseRRII: { + const InstDB::EncodingData::BaseRRII& opData = InstDB::EncodingData::baseRRII[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + if (!checkGpType(o0, opData.aType)) + goto InvalidInstruction; + + if (!checkGpType(o1, opData.bType)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.aHiId)) + goto InvalidPhysId; + + if (!checkGpId(o1, opData.bHiId)) + goto InvalidPhysId; + + if (o2.as().valueAs() >= Support::bitMask(opData.aImmSize + opData.aImmDiscardLsb) || + o3.as().valueAs() >= Support::bitMask(opData.bImmSize + opData.bImmDiscardLsb)) + goto InvalidImmediate; + + uint32_t aImm = o2.as().valueAs() >> opData.aImmDiscardLsb; + uint32_t bImm = o3.as().valueAs() >> opData.bImmDiscardLsb; + + if ((aImm << opData.aImmDiscardLsb) != o2.as().valueAs() || + (bImm << opData.bImmDiscardLsb) != o3.as().valueAs()) + goto InvalidImmediate; + + opcode.reset(opData.opcode()); + opcode.addImm(aImm, opData.aImmOffset); + opcode.addImm(bImm, opData.bImmOffset); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Mov] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseMov: { + // MOV is a pseudo instruction that uses various instructions depending on its signature. + uint32_t x = diff(o0.as().type(), RegType::kARM_GpW); + if (x > 1) + goto InvalidInstruction; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (!o0.as().isGp()) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + bool hasSP = o0.as().isSP() || o1.as().isSP(); + if (hasSP) { + // Cannot be combined with ZR. + if (!checkGpId(o0, o1, kSP)) + goto InvalidPhysId; + + // MOV Rd, Rm -> ADD Rd, Rn, #0. + opcode.reset(0b00010001000000000000000000000000); + opcode.addImm(x, 31); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + else { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + // MOV Rd, Rm -> ORR Rd, , Rm. + opcode.reset(0b00101010000000000000001111100000); + opcode.addImm(x, 31); + opcode.addReg(o1, 16); + opcode.addReg(o0, 0); + goto EmitOp; + } + } + + if (isign4 == ENC_OPS2(Reg, Imm)) { + if (!o0.as().isGp()) + goto InvalidInstruction; + + uint64_t immValue = o1.as().valueAs(); + if (!x) + immValue &= 0xFFFFFFFFu; + + // Prefer a single MOVN/MOVZ instruction over a logical instruction. + multipleOpCount = encodeMovSequence64(multipleOpData, immValue, o0.id() & 31, x); + if (multipleOpCount == 1 && !o0.as().isSP()) { + opcode.reset(multipleOpData[0]); + goto EmitOp; + } + + // Logical instructions use 13-bit immediate pattern encoded as N:ImmR:ImmS. + LogicalImm logicalImm; + if (!o0.as().isZR()) { + if (Utils::encodeLogicalImm(immValue, x ? 64 : 32, &logicalImm)) { + if (!checkGpId(o0, kSP)) + goto InvalidPhysId; + + opcode.reset(0b00110010000000000000001111100000); + opcode.addImm(x, 31); + opcode.addLogicalImm(logicalImm); + opcode.addReg(o0, 0); + goto EmitOp; + } + } + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + goto EmitOp_Multiple; + } + + break; + } + + case InstDB::kEncodingBaseMovKNZ: { + const InstDB::EncodingData::BaseMovKNZ& opData = InstDB::EncodingData::baseMovKNZ[encodingIndex]; + + uint32_t x = diff(o0.as().type(), RegType::kARM_GpW); + if (x > 1) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + + if (isign4 == ENC_OPS2(Reg, Imm)) { + uint64_t imm16 = o1.as().valueAs(); + if (imm16 > 0xFFFFu) + goto InvalidImmediate; + + opcode.addImm(imm16, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS3(Reg, Imm, Imm)) { + uint64_t imm16 = o1.as().valueAs(); + uint32_t shiftType = o2.as().predicate(); + uint64_t shiftValue = o2.as().valueAs(); + + if (imm16 > 0xFFFFu || shiftValue > 48 || shiftType != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + // Convert shift value to 'hw' field. + uint32_t hw = uint32_t(shiftValue) >> 4; + if ((hw << 4) != uint32_t(shiftValue)) + goto InvalidImmediate; + + opcode.addImm(hw, 21); + opcode.addImm(imm16, 5); + opcode.addReg(o0, 0); + + if (!x && hw > 1u) + goto InvalidImmediate; + + goto EmitOp; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Adr] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseAdr: { + const InstDB::EncodingData::BaseAdr& opData = InstDB::EncodingData::baseAdr[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Label) || isign4 == ENC_OPS2(Reg, Imm)) { + if (!o0.as().isGpX()) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addReg(o0, 0); + offsetFormat.resetToImmValue(opData.offsetType, 4, 5, 21, 0); + + if (instId == Inst::kIdAdrp) + offsetFormat._immDiscardLsb = 12; + + rmRel = &o1; + goto EmitOp_Rel; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Arithmetic and Logical] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseAddSub: { + const InstDB::EncodingData::BaseAddSub& opData = InstDB::EncodingData::baseAddSub[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, o1, kWX, &x)) + goto InvalidInstruction; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) || isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + opcode.reset(uint32_t(opData.immediateOp) << 24); + + // ADD | SUB (immediate) - ZR is not allowed. + // ADDS|SUBS (immediate) - ZR allowed in Rd, SP allowed in Rn. + uint32_t aHiId = opcode.get() & B(29) ? kZR : kSP; + uint32_t bHiId = kSP; + + if (!checkGpId(o0, aHiId) || !checkGpId(o1, bHiId)) + goto InvalidPhysId; + + // ADD|SUB (immediate) use 12-bit immediate optionally shifted by 'LSL #12'. + uint64_t imm = o2.as().valueAs(); + uint32_t shift = 0; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + if (o3.as().predicate() != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + if (o3.as().value() != 0 && o3.as().value() != 12) + goto InvalidImmediate; + + shift = uint32_t(o3.as().value() != 0); + } + + // Accept immediate value of '0x00XXX000' by setting 'shift' to 12. + if (imm > 0xFFFu) { + if (shift || (imm & ~uint64_t(0xFFFu << 12)) != 0) + goto InvalidImmediate; + shift = 1; + imm >>= 12; + } + + opcode.addImm(x, 31); + opcode.addImm(shift, 22); + opcode.addImm(imm, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Reg) || isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + if (!checkSignature(o1, o2)) + goto InvalidInstruction; + + uint32_t opSize = x ? 64 : 32; + uint64_t shift = 0; + uint32_t sType = uint32_t(ShiftOp::kLSL); + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + sType = o3.as().predicate(); + shift = o3.as().valueAs(); + } + + if (!checkGpId(o2, kZR)) + goto InvalidPhysId; + + // Shift operation - LSL, LSR, ASR. + if (sType <= uint32_t(ShiftOp::kASR)) { + bool hasSP = o0.as().isSP() || o1.as().isSP(); + if (!hasSP) { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + if (shift >= opSize) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.shiftedOp) << 21); + opcode.addImm(x, 31); + opcode.addImm(sType, 22); + opcode.addReg(o2, 16); + opcode.addImm(shift, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + // SP register can only be used with LSL or Extend. + if (sType != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + sType = x ? uint32_t(ShiftOp::kUXTX) : uint32_t(ShiftOp::kUXTW); + } + + // Extend operation - UXTB, UXTH, UXTW, UXTX, SXTB, SXTH, SXTW, SXTX. + opcode.reset(uint32_t(opData.extendedOp) << 21); + sType -= uint32_t(ShiftOp::kUXTB); + + if (sType > 7 || shift > 4) + goto InvalidImmediate; + + if (!(opcode.get() & B(29))) { + // ADD|SUB (extend) - ZR is not allowed. + if (!checkGpId(o0, o1, kSP)) + goto InvalidPhysId; + } + else { + // ADDS|SUBS (extend) - ZR allowed in Rd, SP allowed in Rn. + if (!checkGpId(o0, kZR) || !checkGpId(o1, kSP)) + goto InvalidPhysId; + } + + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addImm(sType, 13); + opcode.addImm(shift, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseLogical: { + const InstDB::EncodingData::BaseLogical& opData = InstDB::EncodingData::baseLogical[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, o1, kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + uint32_t opSize = x ? 64 : 32; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.immediateOp != 0) { + opcode.reset(uint32_t(opData.immediateOp) << 23); + + // AND|ANDS|BIC|BICS|ORR|EOR (immediate) uses a LogicalImm format described by N:R:S values. + uint64_t immMask = Support::lsbMask(opSize); + uint64_t immValue = o2.as().valueAs(); + + if (opData.negateImm) + immValue ^= immMask; + + // Logical instructions use 13-bit immediate pattern encoded as N:ImmS:ImmR. + LogicalImm logicalImm; + if (!Utils::encodeLogicalImm(immValue & immMask, opSize, &logicalImm)) + goto InvalidImmediate; + + // AND|BIC|ORR|EOR (immediate) can have SP on destination, but ANDS|BICS (immediate) cannot. + uint32_t kOpANDS = 0x3 << 29; + bool isANDS = (opcode.get() & kOpANDS) == kOpANDS; + + if (!checkGpId(o0, isANDS ? kZR : kSP) || !checkGpId(o1, kZR)) + goto InvalidPhysId; + + opcode.addImm(x, 31); + opcode.addLogicalImm(logicalImm); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + if (!checkSignature(o1, o2)) + goto InvalidInstruction; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!checkGpId(o0, o1, o2, kZR)) + goto InvalidPhysId; + + opcode.reset(uint32_t(opData.shiftedOp) << 21); + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + if (!checkGpId(o0, o1, o2, kZR)) + goto InvalidPhysId; + + uint32_t shiftType = o3.as().predicate(); + uint64_t opShift = o3.as().valueAs(); + + if (shiftType > 0x3 || opShift >= opSize) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.shiftedOp) << 21); + opcode.addImm(x, 31); + opcode.addImm(shiftType, 22); + opcode.addReg(o2, 16); + opcode.addImm(opShift, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseCmpCmn: { + const InstDB::EncodingData::BaseCmpCmn& opData = InstDB::EncodingData::baseCmpCmn[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + if (isign4 == ENC_OPS2(Reg, Imm)) { + // CMN|CMP (immediate) - ZR is not allowed. + if (!checkGpId(o0, kSP)) + goto InvalidPhysId; + + // CMN|CMP (immediate) use 12-bit immediate optionally shifted by 'LSL #12'. + const Imm& imm12 = o1.as(); + uint32_t immShift = 0; + uint64_t immValue = imm12.valueAs(); + + if (immValue > 0xFFFu) { + if ((immValue & ~uint64_t(0xFFFu << 12)) != 0) + goto InvalidImmediate; + immShift = 1; + immValue >>= 12; + } + + opcode.reset(uint32_t(opData.immediateOp) << 24); + opcode.addImm(x, 31); + opcode.addImm(immShift, 22); + opcode.addImm(immValue, 10); + opcode.addReg(o0, 5); + opcode.addReg(Gp::kIdZr, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS2(Reg, Reg) || isign4 == ENC_OPS3(Reg, Reg, Imm)) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + uint32_t opSize = x ? 64 : 32; + uint32_t sType = 0; + uint64_t shift = 0; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm)) { + sType = o2.as().predicate(); + shift = o2.as().valueAs(); + } + + bool hasSP = o0.as().isSP() || o1.as().isSP(); + + // Shift operation - LSL, LSR, ASR. + if (sType <= uint32_t(ShiftOp::kASR)) { + if (!hasSP) { + if (shift >= opSize) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.shiftedOp) << 21); + opcode.addImm(x, 31); + opcode.addImm(sType, 22); + opcode.addReg(o1, 16); + opcode.addImm(shift, 10); + opcode.addReg(o0, 5); + opcode.addReg(Gp::kIdZr, 0); + goto EmitOp; + } + + // SP register can only be used with LSL or Extend. + if (sType != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + sType = x ? uint32_t(ShiftOp::kUXTX) : uint32_t(ShiftOp::kUXTW); + } + + // Extend operation - UXTB, UXTH, UXTW, UXTX, SXTB, SXTH, SXTW, SXTX. + sType -= uint32_t(ShiftOp::kUXTB); + if (sType > 7 || shift > 4) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.extendedOp) << 21); + opcode.addImm(x, 31); + opcode.addReg(o1, 16); + opcode.addImm(sType, 13); + opcode.addImm(shift, 10); + opcode.addReg(o0, 5); + opcode.addReg(Gp::kIdZr, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseMvnNeg: { + const InstDB::EncodingData::BaseMvnNeg& opData = InstDB::EncodingData::baseMvnNeg[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, o1, kWX, &x)) + goto InvalidInstruction; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addReg(o1, 16); + opcode.addReg(o0, 0); + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + goto EmitOp; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm)) { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + uint32_t opSize = x ? 64 : 32; + uint32_t shiftType = o2.as().predicate(); + uint64_t opShift = o2.as().valueAs(); + + if (shiftType > uint32_t(ShiftOp::kROR) || opShift >= opSize) + goto InvalidImmediate; + + opcode.addImm(shiftType, 22); + opcode.addImm(opShift, 10); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseTst: { + const InstDB::EncodingData::BaseTst& opData = InstDB::EncodingData::baseTst[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + uint32_t opSize = x ? 64 : 32; + + if (isign4 == ENC_OPS2(Reg, Imm) && opData.immediateOp != 0) { + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + // TST (immediate) uses a LogicalImm format described by N:R:S values. + uint64_t immMask = Support::lsbMask(opSize); + uint64_t immValue = o1.as().valueAs(); + + // Logical instructions use 13-bit immediate pattern encoded as N:ImmS:ImmR. + LogicalImm logicalImm; + if (!Utils::encodeLogicalImm(immValue & immMask, opSize, &logicalImm)) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.immediateOp) << 22); + opcode.addLogicalImm(logicalImm); + opcode.addImm(x, 31); + opcode.addReg(o0, 5); + opcode.addReg(Gp::kIdZr, 0); + goto EmitOp; + } + + opcode.reset(uint32_t(opData.shiftedOp) << 21); + opcode.addImm(x, 31); + opcode.addReg(o1, 16); + opcode.addReg(o0, 5); + opcode.addReg(Gp::kIdZr, 0); + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + goto EmitOp; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm)) { + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + uint32_t shiftType = o2.as().predicate(); + uint64_t opShift = o2.as().valueAs(); + + if (shiftType > 0x3 || opShift >= opSize) + goto InvalidImmediate; + + opcode.addImm(shiftType, 22); + opcode.addImm(opShift, 10); + goto EmitOp; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Bit Manipulation] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseBfc: { + const InstDB::EncodingData::BaseBfc& opData = InstDB::EncodingData::baseBfc[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0)) + goto InvalidPhysId; + + uint64_t lsb = o1.as().valueAs(); + uint64_t width = o2.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if (lsb >= opSize || width == 0 || width > opSize) + goto InvalidImmediate; + + uint32_t lsb32 = Support::neg(uint32_t(lsb)) & (opSize - 1); + uint32_t width32 = uint32_t(width) - 1; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addImm(lsb32, 16); + opcode.addImm(width32, 10); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseBfi: { + const InstDB::EncodingData::BaseBfi& opData = InstDB::EncodingData::baseBfi[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1)) + goto InvalidPhysId; + + uint64_t lsb = o2.as().valueAs(); + uint64_t width = o3.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if (lsb >= opSize || width == 0 || width > opSize) + goto InvalidImmediate; + + uint32_t lImm = Support::neg(uint32_t(lsb)) & (opSize - 1); + uint32_t wImm = uint32_t(width) - 1; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addImm(lImm, 16); + opcode.addImm(wImm, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseBfm: { + const InstDB::EncodingData::BaseBfm& opData = InstDB::EncodingData::baseBfm[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1)) + goto InvalidPhysId; + + uint64_t immR = o2.as().valueAs(); + uint64_t immS = o3.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if ((immR | immS) >= opSize) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addImm(immR, 16); + opcode.addImm(immS, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseBfx: { + const InstDB::EncodingData::BaseBfx& opData = InstDB::EncodingData::baseBfx[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1)) + goto InvalidPhysId; + + uint64_t lsb = o2.as().valueAs(); + uint64_t width = o3.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if (lsb >= opSize || width == 0 || width > opSize) + goto InvalidImmediate; + + uint32_t lsb32 = uint32_t(lsb); + uint32_t width32 = lsb32 + uint32_t(width) - 1u; + + if (width32 >= opSize) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addImm(lsb32, 16); + opcode.addImm(width32, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseExtend: { + const InstDB::EncodingData::BaseExtend& opData = InstDB::EncodingData::baseExtend[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + uint32_t x; + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!o1.as().isGpW()) + goto InvalidInstruction; + + if (!checkGpId(o0, o1)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseExtract: { + const InstDB::EncodingData::BaseExtract& opData = InstDB::EncodingData::baseExtract[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1, o2)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, o2)) + goto InvalidPhysId; + + uint64_t lsb = o3.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if (lsb >= opSize) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addReg(o2, 16); + opcode.addImm(lsb, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseRev: { + if (isign4 == ENC_OPS2(Reg, Reg)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1)) + goto InvalidPhysId; + + opcode.reset(0b01011010110000000000100000000000); + opcode.addImm(x, 31); + opcode.addImm(x, 10); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseShift: { + const InstDB::EncodingData::BaseShift& opData = InstDB::EncodingData::baseShift[encodingIndex]; + + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!checkSignature(o0, o1, o2)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, o2, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.registerOp()); + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.immediateOp()) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + uint64_t immR = o2.as().valueAs(); + uint32_t opSize = x ? 64 : 32; + + if (immR >= opSize) + goto InvalidImmediate; + + opcode.reset(opData.immediateOp()); + opcode.addImm(x, 31); + opcode.addImm(x, 22); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + + if (opcode.get() & B(10)) { + // ASR and LSR (immediate) has the same logic. + opcode.addImm(x, 15); + opcode.addImm(immR, 16); + goto EmitOp; + } + + if (opData.ror == 0) { + // LSL (immediate) is an alias to UBFM + uint32_t ubfmImmR = Support::neg(uint32_t(immR)) & (opSize - 1); + uint32_t ubfmImmS = opSize - 1 - uint32_t(immR); + + opcode.addImm(ubfmImmR, 16); + opcode.addImm(ubfmImmS, 10); + goto EmitOp; + } + else { + // ROR (immediate) is an alias to EXTR. + opcode.addImm(immR, 10); + opcode.addReg(o1, 16); + goto EmitOp; + } + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Conditionals] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseCCmp: { + const InstDB::EncodingData::BaseCCmp& opData = InstDB::EncodingData::baseCCmp[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm) || isign4 == ENC_OPS4(Reg, Imm, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + uint64_t nzcv = o2.as().valueAs(); + uint64_t cond = o3.as().valueAs(); + + if ((nzcv | cond) > 0xFu) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)), 12); + opcode.addImm(nzcv, 0); + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + // CCMN|CCMP (register) form. + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o1, kZR)) + goto InvalidPhysId; + + opcode.addReg(o1, 16); + opcode.addReg(o0, 5); + goto EmitOp; + } + else { + // CCMN|CCMP (immediate) form. + uint64_t imm5 = o1.as().valueAs(); + if (imm5 > 0x1F) + goto InvalidImmediate; + + opcode.addImm(1, 11); + opcode.addImm(imm5, 16); + opcode.addReg(o0, 5); + goto EmitOp; + } + } + + break; + } + + case InstDB::kEncodingBaseCInc: { + const InstDB::EncodingData::BaseCInc& opData = InstDB::EncodingData::baseCInc[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm)) { + uint32_t x; + if (!checkGpType(o0, o1, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + uint64_t cond = o2.as().valueAs(); + if (cond - 2u > 0xEu) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addReg(o1, 16); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)) ^ 1u, 12); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseCSel: { + const InstDB::EncodingData::BaseCSel& opData = InstDB::EncodingData::baseCSel[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + uint32_t x; + if (!checkGpType(o0, o1, o2, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, o2, kZR)) + goto InvalidPhysId; + + uint64_t cond = o3.as().valueAs(); + if (cond > 0xFu) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addReg(o2, 16); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)), 12); + opcode.addReg(o1, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseCSet: { + const InstDB::EncodingData::BaseCSet& opData = InstDB::EncodingData::baseCSet[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Imm)) { + uint32_t x; + if (!checkGpType(o0, InstDB::kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + uint64_t cond = o1.as().valueAs(); + if (cond - 2u >= 0xEu) + goto InvalidImmediate; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)) ^ 1u, 12); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Special] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseAtDcIcTlbi: { + const InstDB::EncodingData::BaseAtDcIcTlbi& opData = InstDB::EncodingData::baseAtDcIcTlbi[encodingIndex]; + + if (isign4 == ENC_OPS1(Imm) || isign4 == ENC_OPS2(Imm, Reg)) { + if (opData.mandatoryReg && isign4 != ENC_OPS2(Imm, Reg)) + goto InvalidInstruction; + + if (o0.as().valueAs() > 0x7FFFu) + goto InvalidImmediate; + + uint32_t imm = o0.as().valueAs(); + if ((imm & opData.immVerifyMask) != opData.immVerifyData) + goto InvalidImmediate; + + uint32_t rt = 31; + if (o1.isReg()) { + if (!o1.as().isGpX()) + goto InvalidInstruction; + + if (!checkGpId(o1, kZR)) + goto InvalidPhysId; + + rt = o1.id() & 31; + } + + opcode.reset(0b11010101000010000000000000000000); + opcode.addImm(imm, 5); + opcode.addReg(rt, 0); + goto EmitOp; + } + break; + } + + case InstDB::kEncodingBaseMrs: { + if (isign4 == ENC_OPS2(Reg, Imm)) { + if (!o0.as().isGpX()) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + if (o1.as().valueAs() > 0xFFFFu) + goto InvalidImmediate; + + uint32_t imm = o1.as().valueAs(); + if (!(imm & B(15))) + goto InvalidImmediate; + + opcode.reset(0b11010101001100000000000000000000); + opcode.addImm(imm, 5); + opcode.addReg(o0, 0); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseMsr: { + if (isign4 == ENC_OPS2(Imm, Reg)) { + if (!o1.as().isGpX()) + goto InvalidInstruction; + + if (o0.as().valueAs() > 0xFFFFu) + goto InvalidImmediate; + + uint32_t imm = o0.as().valueAs(); + if (!(imm & B(15))) + goto InvalidImmediate; + + if (!checkGpId(o1, kZR)) + goto InvalidPhysId; + + opcode.reset(0b11010101000100000000000000000000); + opcode.addImm(imm, 5); + opcode.addReg(o1, 0); + goto EmitOp; + } + + if (isign4 == ENC_OPS2(Imm, Imm)) { + if (o0.as().valueAs() > 0x1Fu) + goto InvalidImmediate; + + if (o1.as().valueAs() > 0xFu) + goto InvalidImmediate; + + uint32_t op = o0.as().valueAs(); + uint32_t cRm = o1.as().valueAs(); + + uint32_t op1 = uint32_t(op) >> 3; + uint32_t op2 = uint32_t(op) & 0x7u; + + opcode.reset(0b11010101000000000100000000011111); + opcode.addImm(op1, 16); + opcode.addImm(cRm, 8); + opcode.addImm(op2, 5); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseSys: { + if (isign4 == ENC_OPS4(Imm, Imm, Imm, Imm)) { + if (o0.as().valueAs() > 0x7u || + o1.as().valueAs() > 0xFu || + o2.as().valueAs() > 0xFu || + o3.as().valueAs() > 0x7u) + goto InvalidImmediate; + + uint32_t op1 = o0.as().valueAs(); + uint32_t cRn = o1.as().valueAs(); + uint32_t cRm = o2.as().valueAs(); + uint32_t op2 = o3.as().valueAs(); + uint32_t rt = 31; + + const Operand_& o4 = opExt[EmitterUtils::kOp4]; + if (o4.isReg()) { + if (!o4.as().isGpX()) + goto InvalidInstruction; + + if (!checkGpId(o4, kZR)) + goto InvalidPhysId; + + rt = o4.id() & 31; + } + else if (!o4.isNone()) { + goto InvalidInstruction; + } + + opcode.reset(0b11010101000010000000000000000000); + opcode.addImm(op1, 16); + opcode.addImm(cRn, 12); + opcode.addImm(cRm, 8); + opcode.addImm(op2, 5); + opcode.addImm(rt, 0); + goto EmitOp; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Branch] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseBranchReg: { + const InstDB::EncodingData::BaseBranchReg& opData = InstDB::EncodingData::baseBranchReg[encodingIndex]; + + if (isign4 == ENC_OPS1(Reg)) { + if (!o0.as().isGpX()) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode); + opcode.addReg(o0, 5); + goto EmitOp; + } + + break; + } + + case InstDB::kEncodingBaseBranchRel: { + const InstDB::EncodingData::BaseBranchRel& opData = InstDB::EncodingData::baseBranchRel[encodingIndex]; + + if (isign4 == ENC_OPS1(Label) || isign4 == ENC_OPS1(Imm)) { + opcode.reset(opData.opcode); + rmRel = &o0; + + if (instCC != CondCode::kAL) { + opcode |= B(30); + opcode.addImm(condCodeToOpcodeCond(uint32_t(instCC)), 0); + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 5, 19, 2); + goto EmitOp_Rel; + } + + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 0, 26, 2); + goto EmitOp_Rel; + } + + break; + } + + case InstDB::kEncodingBaseBranchCmp: { + const InstDB::EncodingData::BaseBranchCmp& opData = InstDB::EncodingData::baseBranchCmp[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Label) || isign4 == ENC_OPS2(Reg, Imm)) { + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode); + opcode.addImm(x, 31); + opcode.addReg(o0, 0); + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 5, 19, 2); + + rmRel = &o1; + goto EmitOp_Rel; + } + + break; + } + + case InstDB::kEncodingBaseBranchTst: { + const InstDB::EncodingData::BaseBranchTst& opData = InstDB::EncodingData::baseBranchTst[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Imm, Label) || isign4 == ENC_OPS3(Reg, Imm, Imm)) { + uint32_t x; + if (!checkGpType(o0, kWX, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + uint64_t imm = o1.as().valueAs(); + + opcode.reset(opData.opcode); + if (imm >= 32) { + if (!x) + goto InvalidImmediate; + opcode.addImm(x, 31); + imm &= 0x1F; + } + + opcode.addReg(o0, 0); + opcode.addImm(imm, 19); + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 5, 14, 2); + + rmRel = &o2; + goto EmitOp_Rel; + } + + break; + } + + // ------------------------------------------------------------------------ + // [Base - Load / Store] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingBaseLdSt: { + const InstDB::EncodingData::BaseLdSt& opData = InstDB::EncodingData::baseLdSt[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + uint32_t x; + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + // Instructions that work with either word or dword have the unsigned + // offset shift set to 2 (word), so we set it to 3 (dword) if this is + // X version of the instruction. + uint32_t xShiftMask = uint32_t(opData.uOffsetShift == 2); + uint32_t immShift = uint32_t(opData.uOffsetShift) + (x & xShiftMask); + + if (!armCheckMemBaseIndexRel(m)) + goto InvalidAddress; + + int64_t offset = m.offset(); + if (m.hasBaseReg()) { + // [Base {Offset | Index}] + if (m.hasIndex()) { + uint32_t opt = armShiftOpToLdStOptMap[m.predicate()]; + if (opt == 0xFF) + goto InvalidAddress; + + uint32_t shift = m.shift(); + uint32_t s = shift != 0; + + if (s && shift != immShift) + goto InvalidAddressScale; + + opcode.reset(uint32_t(opData.registerOp) << 21); + opcode.xorImm(x, opData.xOffset); + opcode.addImm(opt, 13); + opcode.addImm(s, 12); + opcode |= B(11); + opcode.addReg(o0, 0); + goto EmitOp_MemBaseIndex_Rn5_Rm16; + } + + // Makes it easier to work with the offset especially on 32-bit arch. + if (!Support::isInt32(offset)) + goto InvalidDisplacement; + int32_t offset32 = int32_t(offset); + + if (m.isPreOrPost()) { + if (!Support::isInt9(offset32)) + goto InvalidDisplacement; + + opcode.reset(uint32_t(opData.prePostOp) << 21); + opcode.xorImm(x, opData.xOffset); + opcode.addImm(offset32 & 0x1FF, 12); + opcode.addImm(m.isPreIndex(), 11); + opcode |= B(10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + else { + uint32_t imm12 = uint32_t(offset32) >> immShift; + + // Alternative form of LDUR/STUR and related instructions as described by AArch64 reference manual: + // + // If this instruction is not encodable with scaled unsigned offset, try unscaled signed offset. + if (!Support::isUInt12(imm12) || (imm12 << immShift) != uint32_t(offset32)) { + instId = opData.uAltInstId; + instInfo = &InstDB::_instInfoTable[instId]; + encodingIndex = instInfo->_encodingDataIndex; + goto Case_BaseLdurStur; + } + + opcode.reset(uint32_t(opData.uOffsetOp) << 22); + opcode.xorImm(x, opData.xOffset); + opcode.addImm(imm12, 10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + } + else { + if (!opData.literalOp) + goto InvalidAddress; + + opcode.reset(uint32_t(opData.literalOp) << 24); + opcode.xorImm(x, opData.xOffset); + opcode.addReg(o0, 0); + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 5, 19, 2); + goto EmitOp_Rel; + } + } + + break; + } + + case InstDB::kEncodingBaseLdpStp: { + const InstDB::EncodingData::BaseLdpStp& opData = InstDB::EncodingData::baseLdpStp[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + const Mem& m = o2.as(); + rmRel = &m; + + uint32_t x; + if (!checkGpType(o0, o1, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + if (m.baseType() != RegType::kARM_GpX || m.hasIndex()) + goto InvalidAddress; + + if (m.isOffset64Bit()) + goto InvalidDisplacement; + + uint32_t offsetShift = opData.offsetShift + x; + int32_t offset32 = m.offsetLo32() >> offsetShift; + + // Make sure we didn't lose bits by applying the mandatory offset shift. + if (uint32_t(offset32) << offsetShift != uint32_t(m.offsetLo32())) + goto InvalidDisplacement; + + // Offset is encoded as 7-bit immediate. + if (!Support::isInt7(offset32)) + goto InvalidDisplacement; + + if (m.isPreOrPost() && offset32 != 0) { + if (!opData.prePostOp) + goto InvalidAddress; + + opcode.reset(uint32_t(opData.prePostOp) << 22); + opcode.addImm(m.isPreIndex(), 24); + } + else { + opcode.reset(uint32_t(opData.offsetOp) << 22); + } + + opcode.addImm(x, opData.xOffset); + opcode.addImm(offset32 & 0x7F, 15); + opcode.addReg(o1, 10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseStx: { + const InstDB::EncodingData::BaseStx& opData = InstDB::EncodingData::baseStx[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + const Mem& m = o2.as(); + uint32_t x; + + if (!o0.as().isGpW() || !checkGpType(o1, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 16); + opcode.addReg(o1, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseLdxp: { + const InstDB::EncodingData::BaseLdxp& opData = InstDB::EncodingData::baseLdxp[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + const Mem& m = o2.as(); + uint32_t x; + + if (!checkGpType(o0, opData.rType, &x) || !checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o1, 10); + opcode.addReg(o0, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseStxp: { + const InstDB::EncodingData::BaseStxp& opData = InstDB::EncodingData::baseStxp[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Mem)) { + const Mem& m = o3.as(); + uint32_t x; + + if (!o0.as().isGpW() || !checkGpType(o1, opData.rType, &x) || !checkSignature(o1, o2)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, o2, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 16); + opcode.addReg(o2, 10); + opcode.addReg(o1, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseRM_NoImm: { + const InstDB::EncodingData::BaseRM_NoImm& opData = InstDB::EncodingData::baseRM_NoImm[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + uint32_t x; + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.rHiId)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 0); + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseRM_SImm9: { +Case_BaseLdurStur: + const InstDB::EncodingData::BaseRM_SImm9& opData = InstDB::EncodingData::baseRM_SImm9[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + uint32_t x; + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.rHiId)) + goto InvalidPhysId; + + if (m.hasBaseReg() && !m.hasIndex()) { + if (m.isOffset64Bit()) + goto InvalidDisplacement; + + int32_t offset32 = m.offsetLo32() >> opData.immShift; + if (Support::shl(offset32, opData.immShift) != m.offsetLo32()) + goto InvalidDisplacement; + + if (!Support::isInt9(offset32)) + goto InvalidDisplacement; + + if (m.isFixedOffset()) { + opcode.reset(opData.offsetOp()); + } + else { + if (!opData.prePostOp()) + goto InvalidInstruction; + + opcode.reset(opData.prePostOp()); + opcode.xorImm(m.isPreIndex(), 11); + } + + opcode.xorImm(x, opData.xOffset); + opcode.addImm(offset32 & 0x1FF, 12); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + + goto InvalidAddress; + } + + break; + } + + case InstDB::kEncodingBaseRM_SImm10: { + const InstDB::EncodingData::BaseRM_SImm10& opData = InstDB::EncodingData::baseRM_SImm10[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + uint32_t x; + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, opData.rHiId)) + goto InvalidPhysId; + + if (m.hasBaseReg() && !m.hasIndex()) { + if (m.isOffset64Bit()) + goto InvalidDisplacement; + + int32_t offset32 = m.offsetLo32() >> opData.immShift; + if (Support::shl(offset32, opData.immShift) != m.offsetLo32()) + goto InvalidDisplacement; + + if (!Support::isInt10(offset32)) + goto InvalidDisplacement; + + if (m.isPostIndex()) + goto InvalidAddress; + + // Offset has 10 bits, sign is stored in the 10th bit. + offset32 &= 0x3FF; + + opcode.reset(opData.opcode()); + opcode.xorImm(m.isPreIndex(), 11); + opcode.xorImm(x, opData.xOffset); + opcode.addImm(offset32 >> 9, 22); + opcode.addImm(offset32, 12); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + + goto InvalidAddress; + } + + break; + } + + case InstDB::kEncodingBaseAtomicOp: { + const InstDB::EncodingData::BaseAtomicOp& opData = InstDB::EncodingData::baseAtomicOp[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + const Mem& m = o2.as(); + uint32_t x; + + if (!checkGpType(o0, opData.rType, &x) || !checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkGpId(o0, o1, kZR)) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 16); + opcode.addReg(o1, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseAtomicSt: { + const InstDB::EncodingData::BaseAtomicSt& opData = InstDB::EncodingData::baseAtomicSt[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + uint32_t x; + + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkGpId(o0, kZR)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 16); + opcode.addReg(Gp::kIdZr, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + case InstDB::kEncodingBaseAtomicCasp: { + const InstDB::EncodingData::BaseAtomicCasp& opData = InstDB::EncodingData::baseAtomicCasp[encodingIndex]; + const Operand_& o4 = opExt[EmitterUtils::kOp4]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg) && o4.isMem()) { + const Mem& m = o4.as(); + uint32_t x; + + if (!checkGpType(o0, opData.rType, &x)) + goto InvalidInstruction; + + if (!checkSignature(o0, o1, o2, o3)) + goto InvalidInstruction; + + if (!checkEven(o0, o2) || !checkGpId(o0, o2, kZR)) + goto InvalidPhysId; + + if (!checkConsecutive(o0, o1) || !checkConsecutive(o2, o3)) + goto InvalidPhysId; + + opcode.reset(opData.opcode()); + opcode.addImm(x, opData.xOffset); + opcode.addReg(o0, 16); + opcode.addReg(o2, 0); + + rmRel = &m; + goto EmitOp_MemBaseNoImm_Rn5; + } + + break; + } + + // ------------------------------------------------------------------------ + // [FSimd - Instructions] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingFSimdSV: { + const InstDB::EncodingData::FSimdSV& opData = InstDB::EncodingData::fSimdSV[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + uint32_t q = diff(o1.as().type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + if (o0.as().hasElementType()) + goto InvalidInstruction; + + // This operation is only defined for: + // hD, vS.{4|8}h (16-bit) + // sD, vS.4s (32-bit) + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + uint32_t elementSz = o1.as().elementType() - Vec::kElementTypeH; + + // Size greater than 1 means 64-bit elements, not supported. + if ((sz | elementSz) > 1 || sz != elementSz) + goto InvalidInstruction; + + // Size 1 (32-bit float) requires at least 4 elements. + if (sz && !q) + goto InvalidInstruction; + + // Bit flipping according to sz. + static const uint32_t szBits[] = { B(29), 0 }; + + opcode.reset(opData.opcode << 10); + opcode ^= szBits[sz]; + opcode.addImm(q, 30); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingFSimdVV: { + const InstDB::EncodingData::FSimdVV& opData = InstDB::EncodingData::fSimdVV[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.scalarOp(), opData.scalarHf(), opData.vectorOp(), opData.vectorHf(), &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingFSimdVVV: { + const InstDB::EncodingData::FSimdVVV& opData = InstDB::EncodingData::fSimdVVV[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.scalarOp(), opData.scalarHf(), opData.vectorOp(), opData.vectorHf(), &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingFSimdVVVe: { + const InstDB::EncodingData::FSimdVVVe& opData = InstDB::EncodingData::fSimdVVVe[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!o2.as().hasElementIndex()) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.scalarOp(), opData.scalarHf(), opData.vectorOp(), opData.vectorHf(), &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5_Rm16; + } + else { + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + uint32_t q = o1.as().isVecQ(); + uint32_t sz; + + if (!pickFpOpcode(o0.as(), opData.elementScalarOp(), InstDB::kHF_D, opData.elementVectorOp(), InstDB::kHF_D, &opcode, &sz)) + goto InvalidInstruction; + + if (sz == 0 && o2.as().id() > 15) + goto InvalidPhysId; + + uint32_t elementIndex = o2.as().elementIndex(); + if (elementIndex > (7u >> sz)) + goto InvalidElementIndex; + + uint32_t hlm = elementIndex << sz; + opcode.addImm(q, 30); + opcode.addImm(hlm & 3u, 20); + opcode.addImm(hlm >> 2, 11); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + case InstDB::kEncodingFSimdVVVV: { + const InstDB::EncodingData::FSimdVVVV& opData = InstDB::EncodingData::fSimdVVVV[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg)) { + if (!matchSignature(o0, o1, o2, o3, instFlags)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.scalarOp(), opData.scalarHf(), opData.vectorOp(), opData.vectorHf(), &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5_Rm16_Ra10; + } + + break; + } + + case InstDB::kEncodingSimdFcadd: { + const InstDB::EncodingData::SimdFcadd& opData = InstDB::EncodingData::simdFcadd[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + if (!checkSignature(o0, o1, o2) || o0.as().hasElementIndex()) + goto InvalidInstruction; + + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + uint32_t sz = o0.as().elementType() - Vec::kElementTypeB; + if (sz == 0 || sz > 3) + goto InvalidInstruction; + + // 0 <- 90deg. + // 1 <- 270deg. + uint32_t rot = 0; + if (o3.as().value() == 270) + rot = 1; + else if (o3.as().value() != 90) + goto InvalidImmediate; + + opcode.reset(opData.opcode()); + opcode.addImm(q, 30); + opcode.addImm(sz, 22); + opcode.addImm(rot, 12); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingSimdFccmpFccmpe: { + const InstDB::EncodingData::SimdFccmpFccmpe& opData = InstDB::EncodingData::simdFccmpFccmpe[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Imm, Imm)) { + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + if (sz > 2) + goto InvalidInstruction; + + if (!checkSignature(o0, o1) || o0.as().hasElementType()) + goto InvalidInstruction; + + uint64_t nzcv = o2.as().valueAs(); + uint64_t cond = o3.as().valueAs(); + + if ((nzcv | cond) > 0xFu) + goto InvalidImmediate; + + uint32_t type = (sz - 1) & 0x3u; + + opcode.reset(opData.opcode()); + opcode.addImm(type, 22); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)), 12); + opcode.addImm(nzcv, 0); + + goto EmitOp_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingSimdFcm: { + const InstDB::EncodingData::SimdFcm& opData = InstDB::EncodingData::simdFcm[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg) && opData.hasRegisterOp()) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.registerScalarOp(), opData.registerScalarHf(), opData.registerVectorOp(), opData.registerVectorHf(), &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5_Rm16; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.hasZeroOp()) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (o2.as().value() != 0 || o2.as().predicate() != 0) + goto InvalidImmediate; + + if (!pickFpOpcode(o0.as(), opData.zeroScalarOp(), InstDB::kHF_B, opData.zeroVectorOp(), InstDB::kHF_B, &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdFcmla: { + const InstDB::EncodingData::SimdFcmla& opData = InstDB::EncodingData::simdFcmla[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + uint32_t sz = o0.as().elementType() - Vec::kElementTypeB; + if (sz == 0 || sz > 3) + goto InvalidInstruction; + + uint32_t rot = 0; + switch (o3.as().value()) { + case 0 : rot = 0; break; + case 90 : rot = 1; break; + case 180: rot = 2; break; + case 270: rot = 3; break; + default: + goto InvalidImmediate; + } + + if (!o2.as().hasElementIndex()) { + if (!checkSignature(o1, o2)) + goto InvalidInstruction; + + opcode.reset(opData.regularOp()); + opcode.addImm(q, 30); + opcode.addImm(sz, 22); + opcode.addImm(rot, 11); + goto EmitOp_Rd0_Rn5_Rm16; + } + else { + if (o0.as().elementType() != o2.as().elementType()) + goto InvalidInstruction; + + // Only allowed vectors are: 4H, 8H, and 4S. + if (!(sz == 1 || (q == 1 && sz == 2))) + goto InvalidInstruction; + + // Element index ranges: + // 4H - ElementIndex[0..1] (index 2..3 is UNDEFINED). + // 8H - ElementIndex[0..3]. + // 4S - ElementIndex[0..1]. + uint32_t elementIndex = o2.as().elementIndex(); + uint32_t hlFieldShift = sz == 1 ? 0u : 1u; + uint32_t maxElementIndex = q == 1 && sz == 1 ? 3u : 1u; + + if (elementIndex > maxElementIndex) + goto InvalidElementIndex; + + uint32_t hl = elementIndex << hlFieldShift; + + opcode.reset(opData.elementOp()); + opcode.addImm(q, 30); + opcode.addImm(sz, 22); + opcode.addImm(hl & 1u, 21); // L field. + opcode.addImm(hl >> 1, 11); // H field. + opcode.addImm(rot, 13); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + case InstDB::kEncodingSimdFcmpFcmpe: { + const InstDB::EncodingData::SimdFcmpFcmpe& opData = InstDB::EncodingData::simdFcmpFcmpe[encodingIndex]; + + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + uint32_t type = (sz - 1) & 0x3u; + + if (sz > 2) + goto InvalidInstruction; + + if (o0.as().hasElementType()) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(type, 22); + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + goto EmitOp_Rn5_Rm16; + } + + if (isign4 == ENC_OPS2(Reg, Imm)) { + if (o1.as().value() != 0 || o1.as().predicate() != 0) + goto InvalidInstruction; + + opcode |= B(3); + goto EmitOp_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdFcsel: { + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + if (!checkSignature(o0, o1, o2)) + goto InvalidInstruction; + + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + uint32_t type = (sz - 1) & 0x3u; + + if (sz > 2 || o0.as().hasElementType()) + goto InvalidInstruction; + + uint64_t cond = o3.as().valueAs(); + if (cond > 0xFu) + goto InvalidImmediate; + + opcode.reset(0b00011110001000000000110000000000); + opcode.addImm(type, 22); + opcode.addImm(condCodeToOpcodeCond(uint32_t(cond)), 12); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingSimdFcvt: { + if (isign4 == ENC_OPS2(Reg, Reg)) { + uint32_t dstSz = diff(o0.as().type(), RegType::kARM_VecH); + uint32_t srcSz = diff(o1.as().type(), RegType::kARM_VecH); + + if ((dstSz | srcSz) > 3) + goto InvalidInstruction; + + if (o0.as().hasElementType() || o1.as().hasElementType()) + goto InvalidInstruction; + + // Table that provides 'type' and 'opc' according to the dst/src combination. + static const uint8_t table[] = { + 0xFFu, // H <- H (Invalid). + 0x03u, // H <- S (type=00 opc=11). + 0x13u, // H <- D (type=01 opc=11). + 0xFFu, // H <- Q (Invalid). + 0x30u, // S <- H (type=11 opc=00). + 0xFFu, // S <- S (Invalid). + 0x10u, // S <- D (type=01 opc=00). + 0xFFu, // S <- Q (Invalid). + 0x31u, // D <- H (type=11 opc=01). + 0x01u, // D <- S (type=00 opc=01). + 0xFFu, // D <- D (Invalid). + 0xFFu, // D <- Q (Invalid). + 0xFFu, // Q <- H (Invalid). + 0xFFu, // Q <- S (Invalid). + 0xFFu, // Q <- D (Invalid). + 0xFFu // Q <- Q (Invalid). + }; + + uint32_t typeOpc = table[(dstSz << 2) | srcSz]; + opcode.reset(0b0001111000100010010000 << 10); + opcode.addImm(typeOpc >> 4, 22); + opcode.addImm(typeOpc & 15, 15); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdFcvtLN: { + const InstDB::EncodingData::SimdFcvtLN& opData = InstDB::EncodingData::simdFcvtLN[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + // Scalar form - only FCVTXN. + if (o0.as().isVecS() && o1.as().isVecD()) { + if (!opData.hasScalar()) + goto InvalidInstruction; + + if (o0.as().hasElementType() || o1.as().hasElementType()) + goto InvalidInstruction; + + opcode.reset(opData.scalarOp()); + opcode |= B(22); // sz bit must be 1, the only supported combination of FCVTXN. + goto EmitOp_Rd0_Rn5; + } + + opcode.reset(opData.vectorOp()); + + const Vec& rL = (instFlags & InstDB::kInstFlagLong) ? o0.as() : o1.as(); + const Vec& rN = (instFlags & InstDB::kInstFlagLong) ? o1.as() : o0.as(); + + uint32_t q = diff(rN.type(), RegType::kARM_VecD); + if (uint32_t(opcode.hasQ()) != q) + goto InvalidInstruction; + + if (rL.isVecS4() && rN.elementType() == Vec::kElementTypeH && !opData.isCvtxn()) { + goto EmitOp_Rd0_Rn5; + } + + if (rL.isVecD2() && rN.elementType() == Vec::kElementTypeS) { + opcode |= B(22); + goto EmitOp_Rd0_Rn5; + } + } + + break; + } + + case InstDB::kEncodingSimdFcvtSV: { + const InstDB::EncodingData::SimdFcvtSV& opData = InstDB::EncodingData::simdFcvtSV[encodingIndex]; + + // So we can support both IntToFloat and FloatToInt conversions. + const Operand_& oGp = opData.isFloatToInt() ? o0 : o1; + const Operand_& oVec = opData.isFloatToInt() ? o1 : o0; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (oGp.as().isGp() && oVec.as().isVec()) { + uint32_t x = oGp.as().isGpX(); + uint32_t type = diff(oVec.as().type(), RegType::kARM_VecH); + + if (type > 2u) + goto InvalidInstruction; + + type = (type - 1u) & 0x3; + opcode.reset(opData.generalOp()); + opcode.addImm(type, 22); + opcode.addImm(x, 31); + goto EmitOp_Rd0_Rn5; + } + + if (o0.as().isVec() && o1.as().isVec()) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!pickFpOpcode(o0.as(), opData.scalarIntOp(), InstDB::kHF_B, opData.vectorIntOp(), InstDB::kHF_B, &opcode)) + goto InvalidInstruction; + + goto EmitOp_Rd0_Rn5; + } + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.isFixedPoint()) { + if (o2.as().valueAs() >= 64) + goto InvalidInstruction; + + uint32_t scale = o2.as().valueAs(); + if (scale == 0) + goto InvalidInstruction; + + if (oGp.as().isGp() && oVec.as().isVec()) { + uint32_t x = oGp.as().isGpX(); + uint32_t type = diff(oVec.as().type(), RegType::kARM_VecH); + + uint32_t scaleLimit = 32u << x; + if (scale > scaleLimit) + goto InvalidInstruction; + + type = (type - 1u) & 0x3; + opcode.reset(opData.generalOp() ^ B(21)); + opcode.addImm(type, 22); + opcode.addImm(x, 31); + opcode.addImm(64u - scale, 10); + goto EmitOp_Rd0_Rn5; + } + + if (o0.as().isVec() && o1.as().isVec()) { + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + uint32_t sz; + if (!pickFpOpcode(o0.as(), opData.scalarFpOp(), InstDB::kHF_0, opData.vectorFpOp(), InstDB::kHF_0, &opcode, &sz)) + goto InvalidInstruction; + + uint32_t scaleLimit = 16u << sz; + if (scale > scaleLimit) + goto InvalidInstruction; + + uint32_t imm = Support::neg(scale) & Support::lsbMask(sz + 4 + 1); + opcode.addImm(imm, 16); + goto EmitOp_Rd0_Rn5; + } + } + + break; + } + + case InstDB::kEncodingSimdFmlal: { + const InstDB::EncodingData::SimdFmlal& opData = InstDB::EncodingData::simdFmlal[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + uint32_t qIsOptional = opData.optionalQ(); + + if (qIsOptional) { + // This instruction works with either 64-bit or 128-bit registers, + // encoded by Q bit. + if (q > 1) + goto InvalidInstruction; + } + else { + // This instruction requires 128-bit vector registers. + if (q != 1) + goto InvalidInstruction; + + // The instruction is ehtier B (bottom) or T (top), which is part of + // the opcode, which uses Q bit, so we have to clear it explicitly. + q = 0; + } + + if (uint32_t(o0.as().type()) != uint32_t(o1.as().type()) + qIsOptional || + o0.as().elementType() != opData.tA || + o1.as().elementType() != opData.tB) + goto InvalidInstruction; + + if (!o2.as().hasElementIndex()) { + if (!checkSignature(o1, o2)) + goto InvalidInstruction; + + opcode.reset(opData.vectorOp()); + opcode.addImm(q, 30); + goto EmitOp_Rd0_Rn5_Rm16; + } + else { + if (o2.as().elementType() != opData.tElement) + goto InvalidInstruction; + + if (o2.as().id() > 15) + goto InvalidPhysId; + + uint32_t elementIndex = o2.as().elementIndex(); + if (elementIndex > 7u) + goto InvalidElementIndex; + + opcode.reset(opData.elementOp()); + opcode.addImm(q, 30); + opcode.addImm(elementIndex & 3u, 20); + opcode.addImm(elementIndex >> 2, 11); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + case InstDB::kEncodingSimdFmov: { + if (isign4 == ENC_OPS2(Reg, Reg)) { + // FMOV Gp <-> Vec opcode: + opcode.reset(0b00011110001001100000000000000000); + + if (o0.as().isGp() && o1.as().isVec()) { + // FMOV Wd, Hn (sf=0 type=11 rmode=00 op=110) + // FMOV Xd, Hn (sf=1 type=11 rmode=00 op=110) + // FMOV Wd, Sn (sf=0 type=00 rmode=00 op=110) + // FMOV Xd, Dn (sf=1 type=11 rmode=00 op=110) + // FMOV Xd, Vn.d[1] (sf=1 type=10 rmode=01 op=110) + uint32_t x = o0.as().isGpX(); + uint32_t sz = diff(o1.as().type(), RegType::kARM_VecH); + + uint32_t type = (sz - 1) & 0x3u; + uint32_t rModeOp = 0b00110; + + if (o1.as().hasElementIndex()) { + // Special case. + if (!x || !o1.as().isVecD2() || o1.as().elementIndex() != 1) + goto InvalidInstruction; + type = 0b10; + rModeOp = 0b01110; + } + else { + // Must be scalar. + if (sz > 2) + goto InvalidInstruction; + + if (o1.as().hasElementType()) + goto InvalidInstruction; + + if (o1.as().isVecS() && x) + goto InvalidInstruction; + + if (o1.as().isVecD() && !x) + goto InvalidInstruction; + } + + opcode.addImm(x, 31); + opcode.addImm(type, 22); + opcode.addImm(rModeOp, 16); + goto EmitOp_Rd0_Rn5; + } + + if (o0.as().isVec() && o1.as().isGp()) { + // FMOV Hd, Wn (sf=0 type=11 rmode=00 op=111) + // FMOV Hd, Xn (sf=1 type=11 rmode=00 op=111) + // FMOV Sd, Wn (sf=0 type=00 rmode=00 op=111) + // FMOV Dd, Xn (sf=1 type=11 rmode=00 op=111) + // FMOV Vd.d[1], Xn (sf=1 type=10 rmode=01 op=111) + uint32_t x = o1.as().isGpX(); + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + + uint32_t type = (sz - 1) & 0x3u; + uint32_t rModeOp = 0b00111; + + if (o0.as().hasElementIndex()) { + // Special case. + if (!x || !o0.as().isVecD2() || o0.as().elementIndex() != 1) + goto InvalidInstruction; + type = 0b10; + rModeOp = 0b01111; + } + else { + // Must be scalar. + if (sz > 2) + goto InvalidInstruction; + + if (o0.as().hasElementType()) + goto InvalidInstruction; + + if (o0.as().isVecS() && x) + goto InvalidInstruction; + + if (o0.as().isVecD() && !x) + goto InvalidInstruction; + } + + opcode.addImm(x, 31); + opcode.addImm(type, 22); + opcode.addImm(rModeOp, 16); + goto EmitOp_Rd0_Rn5; + } + + if (checkSignature(o0, o1)) { + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + if (sz > 2) + goto InvalidInstruction; + + if (o0.as().hasElementType()) + goto InvalidInstruction; + + uint32_t type = (sz - 1) & 0x3; + opcode.reset(0b00011110001000000100000000000000); + opcode.addImm(type, 22); + goto EmitOp_Rd0_Rn5; + } + } + + if (isign4 == ENC_OPS2(Reg, Imm)) { + if (o0.as().isVec()) { + double fpValue; + if (o1.as().isDouble()) + fpValue = o1.as().valueAs(); + else if (o1.as().isInt32()) + fpValue = o1.as().valueAs(); + else + goto InvalidImmediate; + + if (!Utils::isFP64Imm8(fpValue)) + goto InvalidImmediate; + + uint32_t imm8 = Utils::encodeFP64ToImm8(fpValue); + if (!o0.as().hasElementType()) { + // FMOV (scalar, immediate). + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + uint32_t type = (sz - 1u) & 0x3u; + + if (sz > 2) + goto InvalidInstruction; + + opcode.reset(0b00011110001000000001000000000000); + opcode.addImm(type, 22); + opcode.addImm(imm8, 13); + goto EmitOp_Rd0; + } + else { + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + uint32_t sz = o0.as().elementType() - Vec::kElementTypeH; + + if (q > 1 || sz > 2) + goto InvalidInstruction; + + static const uint32_t szBits[3] = { B(11), B(0), B(29) }; + opcode.reset(0b00001111000000001111010000000000); + opcode ^= szBits[sz]; + opcode.addImm(q, 30); + opcode.addImm(imm8 >> 5, 16); + opcode.addImm(imm8 & 31, 5); + goto EmitOp_Rd0; + } + } + } + + break; + } + + case InstDB::kEncodingFSimdPair: { + const InstDB::EncodingData::FSimdPair& opData = InstDB::EncodingData::fSimdPair[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + // This operation is only defined for: + // hD, vS.2h (16-bit) + // sD, vS.2s (32-bit) + // dD, vS.2d (64-bit) + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecH); + if (sz > 2) + goto InvalidInstruction; + + static const uint32_t szSignatures[3] = { + VecS::kSignature | (Vec::kSignatureElementH), + VecD::kSignature | (Vec::kSignatureElementS), + VecV::kSignature | (Vec::kSignatureElementD) + }; + + if (o1.signature() != szSignatures[sz]) + goto InvalidInstruction; + + static const uint32_t szBits[] = { B(29), 0, B(22) }; + opcode.reset(opData.scalarOp()); + opcode ^= szBits[sz]; + goto EmitOp_Rd0_Rn5; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!checkSignature(o0, o1, o2)) + goto InvalidInstruction; + + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + uint32_t sz = o0.as().elementType() - Vec::kElementTypeH; + if (sz > 2) + goto InvalidInstruction; + + static const uint32_t szBits[3] = { B(22) | B(21) | B(15) | B(14), 0, B(22) }; + opcode.reset(opData.vectorOp()); + opcode ^= szBits[sz]; + opcode.addImm(q, 30); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + // ------------------------------------------------------------------------ + // [ISimd - Instructions] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingISimdSV: { + const InstDB::EncodingData::ISimdSV& opData = InstDB::EncodingData::iSimdSV[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + // The first destination operand is scalar, which matches element-type of source vectors. + uint32_t L = (instFlags & InstDB::kInstFlagLong) != 0; + if (diff(o0.as().type(), RegType::kARM_VecB) != o1.as().elementType() - Vec::kElementTypeB + L) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o1.as().type(), o1.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingISimdVV: { + const InstDB::EncodingData::ISimdVV& opData = InstDB::EncodingData::iSimdVV[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingISimdVVx: { + const InstDB::EncodingData::ISimdVVx& opData = InstDB::EncodingData::iSimdVVx[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (o0.signature() != opData.op0Signature || + o1.signature() != opData.op1Signature) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingISimdVVV: { + const InstDB::EncodingData::ISimdVVV& opData = InstDB::EncodingData::iSimdVVV[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingISimdVVVx: { + const InstDB::EncodingData::ISimdVVVx& opData = InstDB::EncodingData::iSimdVVVx[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (o0.signature() != opData.op0Signature || + o1.signature() != opData.op1Signature || + o2.signature() != opData.op2Signature) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingISimdWWV: { + // Special case for wide add/sub [s|b][add|sub][w]{2}. + const InstDB::EncodingData::ISimdWWV& opData = InstDB::EncodingData::iSimdWWV[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o2.as().type(), o2.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (!checkSignature(o0, o1) || !o0.as().isVecV() || o0.as().elementType() != o2.as().elementType() + 1) + goto InvalidInstruction; + + opcode.reset(opData.opcode()); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingISimdVVVe: { + const InstDB::EncodingData::ISimdVVVe& opData = InstDB::EncodingData::iSimdVVVe[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + if (!o2.as().hasElementIndex()) { + SizeOp sizeOp = armElementTypeToSizeOp(opData.regularVecType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (!checkSignature(o1, o2)) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.regularOp) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + else { + SizeOp sizeOp = armElementTypeToSizeOp(opData.elementVecType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + uint32_t elementIndex = o2.as().elementIndex(); + LMHImm lmh; + + if (!encodeLMH(sizeOp.size(), elementIndex, &lmh)) + goto InvalidElementIndex; + + if (o2.as().id() > lmh.maxRmId) + goto InvalidPhysId; + + opcode.reset(uint32_t(opData.elementOp) << 10); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(sizeOp.size(), 22); + opcode.addImm(lmh.lm, 20); + opcode.addImm(lmh.h, 11); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + case InstDB::kEncodingISimdVVVI: { + const InstDB::EncodingData::ISimdVVVI& opData = InstDB::EncodingData::iSimdVVVI[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Imm)) { + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + uint64_t immValue = o3.as().valueAs(); + uint32_t immSize = opData.immSize; + + if (opData.imm64HasOneBitLess && !sizeOp.q()) + immSize--; + + uint32_t immMax = 1u << immSize; + if (immValue >= immMax) + goto InvalidImmediate; + + opcode.reset(opData.opcode()); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + opcode.addImm(immValue, opData.immShift); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingISimdVVVV: { + const InstDB::EncodingData::ISimdVVVV& opData = InstDB::EncodingData::iSimdVVVV[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg)) { + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + if (!matchSignature(o0, o1, o2, o3, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, sop.as().type(), sop.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16_Ra10; + } + + break; + } + + case InstDB::kEncodingISimdVVVVx: { + const InstDB::EncodingData::ISimdVVVVx& opData = InstDB::EncodingData::iSimdVVVVx[encodingIndex]; + + if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg)) { + if (o0.signature() != opData.op0Signature || + o1.signature() != opData.op1Signature || + o2.signature() != opData.op2Signature || + o3.signature() != opData.op3Signature) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.opcode) << 10); + goto EmitOp_Rd0_Rn5_Rm16_Ra10; + } + + break; + } + + + case InstDB::kEncodingISimdPair: { + const InstDB::EncodingData::ISimdPair& opData = InstDB::EncodingData::iSimdPair[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg) && opData.opcode2) { + if (o0.as().isVecD1() && o1.as().isVecD2()) { + opcode.reset(uint32_t(opData.opcode2) << 10); + opcode.addImm(0x3, 22); // size. + goto EmitOp_Rd0_Rn5; + } + } + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.opType3, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.opcode3) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingSimdBicOrr: { + const InstDB::EncodingData::SimdBicOrr& opData = InstDB::EncodingData::simdBicOrr[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(InstDB::kVO_V_B, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.registerOp) << 10); + opcode.addImm(sizeOp.q(), 30); + goto EmitOp_Rd0_Rn5_Rm16; + } + + if (isign4 == ENC_OPS2(Reg, Imm) || isign4 == ENC_OPS3(Reg, Imm, Imm)) { + SizeOp sizeOp = armElementTypeToSizeOp(InstDB::kVO_V_HS, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (o1.as().valueAs() > 0xFFFFFFFFu) + goto InvalidImmediate; + + uint32_t imm = o1.as().valueAs(); + uint32_t shift = 0; + uint32_t maxShift = (8u << sizeOp.size()) - 8u; + + if (o2.isImm()) { + if (o2.as().predicate() != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + if (imm > 0xFFu || o2.as().valueAs() > maxShift) + goto InvalidImmediate; + + shift = o2.as().valueAs(); + if ((shift & 0x7u) != 0u) + goto InvalidImmediate; + } + else if (imm) { + shift = Support::ctz(imm) & 0x7u; + imm >>= shift; + + if (imm > 0xFFu || shift > maxShift) + goto InvalidImmediate; + } + + uint32_t cmode = 0x1u | ((shift / 8u) << 1); + if (sizeOp.size() == 1) + cmode |= B(3); + + // The immediate value is split into ABC and DEFGH parts. + uint32_t abc = (imm >> 5) & 0x7u; + uint32_t defgh = imm & 0x1Fu; + + opcode.reset(uint32_t(opData.immediateOp) << 10); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(abc, 16); + opcode.addImm(cmode, 12); + opcode.addImm(defgh, 5); + goto EmitOp_Rd0; + } + + break; + } + + case InstDB::kEncodingSimdCmp: { + const InstDB::EncodingData::SimdCmp& opData = InstDB::EncodingData::simdCmp[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg) && opData.regOp) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.regOp) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.zeroOp) { + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + if (o2.as().value() != 0) + goto InvalidImmediate; + + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.zeroOp) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdDot: { + const InstDB::EncodingData::SimdDot& opData = InstDB::EncodingData::simdDot[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + uint32_t size = 2; + + if (q > 1u) + goto InvalidInstruction; + + if (!o2.as().hasElementIndex()) { + if (!opData.vectorOp) + goto InvalidInstruction; + + if (o0.as().type() != o1.as().type() || o1.as().type() != o2.as().type()) + goto InvalidInstruction; + + if (o0.as().elementType() != opData.tA || + o1.as().elementType() != opData.tB || + o2.as().elementType() != opData.tB) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.vectorOp) << 10); + opcode.addImm(q, 30); + goto EmitOp_Rd0_Rn5_Rm16; + } + else { + if (!opData.elementOp) + goto InvalidInstruction; + + if (o0.as().type() != o1.as().type() || !o2.as().isVecV()) + goto InvalidInstruction; + + if (o0.as().elementType() != opData.tA || + o1.as().elementType() != opData.tB || + o2.as().elementType() != opData.tElement) + goto InvalidInstruction; + + uint32_t elementIndex = o2.as().elementIndex(); + LMHImm lmh; + + if (!encodeLMH(size, elementIndex, &lmh)) + goto InvalidElementIndex; + + if (o2.as().id() > lmh.maxRmId) + goto InvalidPhysId; + + opcode.reset(uint32_t(opData.elementOp) << 10); + opcode.addImm(q, 30); + opcode.addImm(lmh.lm, 20); + opcode.addImm(lmh.h, 11); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + case InstDB::kEncodingSimdDup: SimdDup: { + if (isign4 == ENC_OPS2(Reg, Reg)) { + // Truth table of valid encodings of `Q:1|ElementType:3` + uint32_t kValidEncodings = B(Vec::kElementTypeB + 0) | + B(Vec::kElementTypeH + 0) | + B(Vec::kElementTypeS + 0) | + B(Vec::kElementTypeB + 8) | + B(Vec::kElementTypeH + 8) | + B(Vec::kElementTypeS + 8) | + B(Vec::kElementTypeD + 8) ; + + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + + if (o1.as().isGp()) { + // DUP - Vec (scalar|vector) <- GP register. + // + // NOTE: This is only scalar for `dup d, x` case, otherwise the value + // would be duplicated across all vector elements (1, 2, 4, 8, or 16). + uint32_t elementType = o0.as().elementType(); + if (q > 1 || !Support::bitTest(kValidEncodings, (q << 3) | elementType)) + goto InvalidInstruction; + + uint32_t lsbIndex = elementType - 1u; + uint32_t imm5 = 1u << lsbIndex; + + opcode.reset(0b0000111000000000000011 << 10); + opcode.addImm(q, 30); + opcode.addImm(imm5, 16); + goto EmitOp_Rd0_Rn5; + } + + if (!o1.as().isVec() || !o1.as().hasElementIndex()) + goto InvalidInstruction; + + uint32_t dstIndex = o1.as().elementIndex(); + if (!o0.as().hasElementType()) { + // DUP - Vec (scalar) <- Vec[N]. + uint32_t lsbIndex = diff(o0.as().type(), RegType::kARM_VecB); + + if (lsbIndex != o1.as().elementType() - Vec::kElementTypeB || lsbIndex > 3) + goto InvalidInstruction; + + uint32_t imm5 = ((dstIndex << 1) | 1u) << lsbIndex; + if (imm5 > 31) + goto InvalidElementIndex; + + opcode.reset(0b0101111000000000000001 << 10); + opcode.addImm(imm5, 16); + goto EmitOp_Rd0_Rn5; + } + else { + // DUP - Vec (all) <- Vec[N]. + uint32_t elementType = o0.as().elementType(); + if (q > 1 || !Support::bitTest(kValidEncodings, (q << 3) | elementType)) + goto InvalidInstruction; + + uint32_t lsbIndex = elementType - 1u; + uint32_t imm5 = ((dstIndex << 1) | 1u) << lsbIndex; + + if (imm5 > 31) + goto InvalidElementIndex; + + opcode.reset(0b0000111000000000000001 << 10); + opcode.addImm(q, 30); + opcode.addImm(imm5, 16); + goto EmitOp_Rd0_Rn5; + } + } + + break; + } + + case InstDB::kEncodingSimdIns: SimdIns: { + if (isign4 == ENC_OPS2(Reg, Reg) && o0.as().isVecV()) { + if (!o0.as().hasElementIndex()) + goto InvalidInstruction; + + uint32_t elementType = o0.as().elementType(); + uint32_t dstIndex = o0.as().elementIndex(); + uint32_t lsbIndex = elementType - 1u; + + uint32_t imm5 = ((dstIndex << 1) | 1u) << lsbIndex; + if (imm5 > 31) + goto InvalidElementIndex; + + if (o1.as().isGp()) { + // INS - Vec[N] <- GP register. + opcode.reset(0b0100111000000000000111 << 10); + opcode.addImm(imm5, 16); + goto EmitOp_Rd0_Rn5; + } + else if (o1.as().isVecV() && o1.as().hasElementIndex()) { + // INS - Vec[N] <- Vec[M]. + if (o0.as().elementType() != o1.as().elementType()) + goto InvalidInstruction; + + uint32_t srcIndex = o1.as().elementIndex(); + if (o0.as().type() != o1.as().type()) + goto InvalidInstruction; + + uint32_t imm4 = srcIndex << lsbIndex; + if (imm4 > 15) + goto InvalidElementIndex; + + opcode.reset(0b0110111000000000000001 << 10); + opcode.addImm(imm5, 16); + opcode.addImm(imm4, 11); + goto EmitOp_Rd0_Rn5; + } + } + + break; + } + + case InstDB::kEncodingSimdMov: { + if (isign4 == ENC_OPS2(Reg, Reg)) { + if (o0.as().isVec() && o1.as().isVec()) { + // INS v.x[index], v.x[index]. + if (o0.as().hasElementIndex() && o1.as().hasElementIndex()) + goto SimdIns; + + // DUP {b|h|s|d}, v.{b|h|s|d}[index]. + if (o1.as().hasElementIndex()) + goto SimdDup; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + // ORR Vd, Vn, Vm + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + opcode.reset(0b0000111010100000000111 << 10); + opcode.addImm(q, 30); + opcode.addReg(o1, 16); // Vn == Vm. + goto EmitOp_Rd0_Rn5; + } + + if (o0.as().isVec() && o1.as().isGp()) { + // INS v.x[index], Rn. + if (o0.as().hasElementIndex()) + goto SimdIns; + + goto InvalidInstruction; + } + + if (o0.as().isGp() && o1.as().isVec()) { + // UMOV Rd, V.{s|d}[index]. + encodingIndex = 1; + goto SimdUmov; + } + } + + break; + } + + case InstDB::kEncodingSimdMoviMvni: { + const InstDB::EncodingData::SimdMoviMvni& opData = InstDB::EncodingData::simdMoviMvni[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Imm) || isign4 == ENC_OPS3(Reg, Imm, Imm)) { + SizeOp sizeOp = armElementTypeToSizeOp(InstDB::kVO_V_Any, o0.as().type(), o0.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + uint64_t imm64 = o1.as().valueAs(); + uint32_t imm8 = 0; + uint32_t cmode = 0; + uint32_t inverted = opData.inverted; + uint32_t op = 0; + uint32_t shift = 0; + uint32_t shiftOp = uint32_t(ShiftOp::kLSL); + + if (sizeOp.size() == 3u) { + // The second immediate should not be present, however, we accept + // an immediate value of zero as some user code may still pass it. + if (o2.isImm() && o0.as().value() != 0) + goto InvalidImmediate; + + if (Utils::isByteMaskImm8(imm64)) { + imm8 = encodeImm64ByteMaskToImm8(imm64); + } + else { + // Change from D to S and from 64-bit imm to 32-bit imm if this + // is not a byte-mask pattern. + if ((imm64 >> 32) == (imm64 & 0xFFFFFFFFu)) { + imm64 &= 0xFFFFFFFFu; + sizeOp.decrementSize(); + } + else { + goto InvalidImmediate; + } + } + } + + if (sizeOp.size() < 3u) { + if (imm64 > 0xFFFFFFFFu) + goto InvalidImmediate; + imm8 = uint32_t(imm64); + + if (sizeOp.size() == 2) { + if ((imm8 >> 16) == (imm8 & 0xFFFFu)) { + imm8 >>= 16; + sizeOp.decrementSize(); + } + } + + if (sizeOp.size() == 1) { + if (imm8 > 0xFFFFu) + goto InvalidImmediate; + + if ((imm8 >> 8) == (imm8 & 0xFFu)) { + imm8 >>= 8; + sizeOp.decrementSize(); + } + } + + uint32_t maxShift = (8u << sizeOp.size()) - 8u; + if (o2.isImm()) { + if (imm8 > 0xFFu || o2.as().valueAs() > maxShift) + goto InvalidImmediate; + + shift = o2.as().valueAs(); + shiftOp = o2.as().predicate(); + } + else if (imm8) { + shift = Support::ctz(imm8) & ~0x7u; + imm8 >>= shift; + + if (imm8 > 0xFFu || shift > maxShift) + goto InvalidImmediate; + } + + if ((shift & 0x7u) != 0u) + goto InvalidImmediate; + } + + shift /= 8u; + + switch (sizeOp.size()) { + case 0: + if (shiftOp != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + if (inverted) { + imm8 = ~imm8 & 0xFFu; + inverted = 0; + } + + cmode = B(3) | B(2) | B(1); + break; + + case 1: + if (shiftOp != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + cmode = B(3) | (shift << 1); + op = inverted; + break; + + case 2: + if (shiftOp == uint32_t(ShiftOp::kLSL)) { + cmode = shift << 1; + } + else if (shiftOp == uint32_t(ShiftOp::kMSL)) { + if (shift == 0 || shift > 2) + goto InvalidImmediate; + cmode = B(3) | B(2) | (shift - 1u); + } + else { + goto InvalidImmediate; + } + + op = inverted; + break; + + case 3: + if (inverted) { + imm8 = ~imm8 & 0xFFu; + inverted = 0; + } + + op = 1; + cmode = B(3) | B(2) | B(1); + break; + } + + // The immediate value is split into ABC and DEFGH parts. + uint32_t abc = (imm8 >> 5) & 0x7u; + uint32_t defgh = imm8 & 0x1Fu; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(op, 29); + opcode.addImm(abc, 16); + opcode.addImm(cmode, 12); + opcode.addImm(defgh, 5); + goto EmitOp_Rd0; + } + + break; + } + + case InstDB::kEncodingSimdShift: { + const InstDB::EncodingData::SimdShift& opData = InstDB::EncodingData::simdShift[encodingIndex]; + + const Operand_& sop = significantSimdOp(o0, o1, instFlags); + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, sop.as().type(), sop.as().elementType()); + + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm) && opData.immediateOp) { + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + if (o2.as().valueAs() > 63) + goto InvalidImmediate; + + uint32_t lsbShift = sizeOp.size() + 3u; + uint32_t lsbMask = (1u << lsbShift) - 1u; + uint32_t imm = o2.as().valueAs(); + + // Some instructions use IMM and some X - IMM, so negate if required. + if (opData.invertedImm) { + if (imm == 0 || imm > (1u << lsbShift)) + goto InvalidImmediate; + imm = Support::neg(imm) & lsbMask; + } + + if (imm > lsbMask) + goto InvalidImmediate; + imm |= (1u << lsbShift); + + opcode.reset(uint32_t(opData.immediateOp) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(imm, 16); + goto EmitOp_Rd0_Rn5; + } + + if (isign4 == ENC_OPS3(Reg, Reg, Reg) && opData.registerOp) { + if (!matchSignature(o0, o1, o2, instFlags)) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.registerOp) << 10); + opcode.addImm(sizeOp.qs(), 30); + opcode.addImm(sizeOp.scalar(), 28); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5_Rm16; + } + + break; + } + + case InstDB::kEncodingSimdShiftES: { + const InstDB::EncodingData::SimdShiftES& opData = InstDB::EncodingData::simdShiftES[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Imm)) { + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o1.as().type(), o1.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + // The immediate value must match the element size. + uint64_t shift = o2.as().valueAs(); + uint32_t shiftOp = o2.as().predicate(); + + if (shift != (8u << sizeOp.size()) || shiftOp != uint32_t(ShiftOp::kLSL)) + goto InvalidImmediate; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(sizeOp.size(), 22); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdSm3tt: { + const InstDB::EncodingData::SimdSm3tt& opData = InstDB::EncodingData::simdSm3tt[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg)) { + if (o0.as().isVecS4() && o1.as().isVecS4() && o2.as().isVecS4() && o2.as().hasElementIndex()) { + uint32_t imm2 = o2.as().elementIndex(); + if (imm2 > 3) + goto InvalidElementIndex; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(imm2, 12); + goto EmitOp_Rd0_Rn5_Rm16; + } + } + + break; + } + + + case InstDB::kEncodingSimdSmovUmov: SimdUmov: { + const InstDB::EncodingData::SimdSmovUmov& opData = InstDB::EncodingData::simdSmovUmov[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg) && o0.as().isGp() && o1.as().isVec()) { + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o1.as().type(), o1.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (!o1.as().hasElementIndex()) + goto InvalidInstruction; + + uint32_t x = o0.as().isGpX(); + uint32_t gpMustBeX = uint32_t(sizeOp.size() >= 3u - opData.isSigned); + + if (opData.isSigned) { + if (gpMustBeX && !x) + goto InvalidInstruction; + } + else { + if (x != gpMustBeX) + goto InvalidInstruction; + } + + uint32_t elementIndex = o1.as().elementIndex(); + uint32_t maxElementIndex = 15u >> sizeOp.size(); + + if (elementIndex > maxElementIndex) + goto InvalidElementIndex; + + uint32_t imm5 = (1u | (elementIndex << 1)) << sizeOp.size(); + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(x, 30); + opcode.addImm(imm5, 16); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdSxtlUxtl: { + const InstDB::EncodingData::SimdSxtlUxtl& opData = InstDB::EncodingData::simdSxtlUxtl[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Reg)) { + SizeOp sizeOp = armElementTypeToSizeOp(opData.vecOpType, o1.as().type(), o1.as().elementType()); + if (!sizeOp.isValid()) + goto InvalidInstruction; + + if (!matchSignature(o0, o1, instFlags)) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(sizeOp.q(), 30); + opcode.addImm(1u, sizeOp.size() + 19); + goto EmitOp_Rd0_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdTblTbx: { + const InstDB::EncodingData::SimdTblTbx& opData = InstDB::EncodingData::simdTblTbx[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Reg) || isign4 == ENC_OPS4(Reg, Reg, Reg, Reg)) { + // TBL/TBX ., { .16B }, . + // TBL/TBX ., { .16B, .16B }, . + // TBL/TBX ., { .16B, .16B, .16B }, . + // TBL/TBX ., { .16B, .16B, .16B, .16B }, . + opcode.reset(uint32_t(opData.opcode) << 10); + + const Operand_& o4 = opExt[EmitterUtils::kOp4]; + const Operand_& o5 = opExt[EmitterUtils::kOp5]; + + uint32_t q = diff(o0.as().type(), RegType::kARM_VecD); + if (q > 1 || o0.as().hasElementIndex()) + goto InvalidInstruction; + + if (!o1.as().isVecB16() || o1.as().hasElementIndex()) + goto InvalidInstruction; + + uint32_t len = uint32_t(!o3.isNone()) + uint32_t(!o4.isNone()) + uint32_t(!o5.isNone()); + opcode.addImm(q, 30); + opcode.addImm(len, 13); + + switch (len) { + case 0: + if (!checkSignature(o0, o2)) + goto InvalidInstruction; + + if (o2.id() > 31) + goto InvalidPhysId; + + opcode.addReg(o2, 16); + goto EmitOp_Rd0_Rn5; + + case 1: + if (!checkSignature(o0, o3)) + goto InvalidInstruction; + + if (o3.id() > 31) + goto InvalidPhysId; + + opcode.addReg(o3, 16); + goto EmitOp_Rd0_Rn5; + + case 2: + if (!checkSignature(o0, o4)) + goto InvalidInstruction; + + if (o4.id() > 31) + goto InvalidPhysId; + + opcode.addReg(o4, 16); + goto EmitOp_Rd0_Rn5; + + case 3: + if (!checkSignature(o0, o5)) + goto InvalidInstruction; + + if (o5.id() > 31) + goto InvalidPhysId; + + opcode.addReg(o5, 16); + goto EmitOp_Rd0_Rn5; + + default: + // Should never happen. + goto InvalidInstruction; + } + } + + break; + } + + // ------------------------------------------------------------------------ + // [Simd - Load / Store] + // ------------------------------------------------------------------------ + + case InstDB::kEncodingSimdLdSt: { + const InstDB::EncodingData::SimdLdSt& opData = InstDB::EncodingData::simdLdSt[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + // Width | SZ | XY | XSZ + // -------+----------+-----------+----- + // 8-bit | size==00 | opc == 01 | 000 + // 16-bit | size==01 | opc == 01 | 001 + // 32-bit | size==10 | opc == 01 | 010 + // 64-bit | size==11 | opc == 01 | 011 + // 128-bit| size==00 | opc == 11 | 100 + uint32_t xsz = diff(o0.as().type(), RegType::kARM_VecB); + if (xsz > 4u || o0.as().hasElementIndex()) + goto InvalidRegType; + + if (!checkVecId(o0)) + goto InvalidPhysId; + + if (!armCheckMemBaseIndexRel(m)) + goto InvalidAddress; + + int64_t offset = m.offset(); + if (m.hasBaseReg()) { + // [Base {Offset | Index}] + if (m.hasIndex()) { + uint32_t opt = armShiftOpToLdStOptMap[m.predicate()]; + if (opt == 0xFFu) + goto InvalidAddress; + + uint32_t shift = m.shift(); + uint32_t s = (shift != 0); + + if (s && shift != xsz) + goto InvalidAddressScale; + + opcode.reset(uint32_t(opData.registerOp) << 21); + opcode.addImm(xsz & 3u, 30); + opcode.addImm(xsz >> 2, 23); + opcode.addImm(opt, 13); + opcode.addImm(s, 12); + opcode |= B(11); + opcode.addReg(o0, 0); + goto EmitOp_MemBaseIndex_Rn5_Rm16; + } + + // Makes it easier to work with the offset especially on 32-bit arch. + if (!Support::isInt32(offset)) + goto InvalidDisplacement; + int32_t offset32 = int32_t(offset); + + if (m.isPreOrPost()) { + if (!Support::isInt9(offset32)) + goto InvalidDisplacement; + + opcode.reset(uint32_t(opData.prePostOp) << 21); + opcode.addImm(xsz & 3u, 30); + opcode.addImm(xsz >> 2, 23); + opcode.addImm(offset32 & 0x1FF, 12); + opcode.addImm(m.isPreIndex(), 11); + opcode |= B(10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + else { + uint32_t imm12 = uint32_t(offset32) >> xsz; + + // If this instruction is not encodable with scaled unsigned offset, try unscaled signed offset. + if (!Support::isUInt12(imm12) || (imm12 << xsz) != uint32_t(offset32)) { + instId = opData.uAltInstId; + instInfo = &InstDB::_instInfoTable[instId]; + encodingIndex = instInfo->_encodingDataIndex; + goto Case_SimdLdurStur; + } + + opcode.reset(uint32_t(opData.uOffsetOp) << 22); + opcode.addImm(xsz & 3u, 30); + opcode.addImm(xsz >> 2, 23); + opcode.addImm(imm12, 10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + } + else { + if (!opData.literalOp) + goto InvalidAddress; + + if (xsz < 2u) + goto InvalidRegType; + + uint32_t opc = xsz - 2u; + opcode.reset(uint32_t(opData.literalOp) << 24); + opcode.addImm(opc, 30); + opcode.addReg(o0, 0); + offsetFormat.resetToImmValue(OffsetType::kSignedOffset, 4, 5, 19, 2); + goto EmitOp_Rel; + } + } + + break; + } + + case InstDB::kEncodingSimdLdpStp: { + const InstDB::EncodingData::SimdLdpStp& opData = InstDB::EncodingData::simdLdpStp[encodingIndex]; + + if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + const Mem& m = o2.as(); + rmRel = &m; + + uint32_t opc = diff(o0.as().type(), RegType::kARM_VecS); + if (opc > 2u || o0.as().hasElementTypeOrIndex()) + goto InvalidInstruction; + + if (!checkSignature(o0, o1)) + goto InvalidInstruction; + + if (!checkVecId(o0, o1)) + goto InvalidPhysId; + + if (m.baseType() != RegType::kARM_GpX || m.hasIndex()) + goto InvalidAddress; + + if (m.isOffset64Bit()) + goto InvalidDisplacement; + + uint32_t offsetShift = 2u + opc; + int32_t offset32 = m.offsetLo32() >> offsetShift; + + // Make sure we didn't lose bits by applying the mandatory offset shift. + if (Support::shl(offset32, offsetShift) != m.offsetLo32()) + goto InvalidDisplacement; + + // Offset is encoded as a 7-bit immediate. + if (!Support::isInt7(offset32)) + goto InvalidDisplacement; + + if (m.isPreOrPost() && offset32 != 0) { + if (!opData.prePostOp) + goto InvalidAddress; + + opcode.reset(uint32_t(opData.prePostOp) << 22); + opcode.addImm(m.isPreIndex(), 24); + } + else { + opcode.reset(uint32_t(opData.offsetOp) << 22); + } + + opcode.addImm(opc, 30); + opcode.addImm(offset32 & 0x7F, 15); + opcode.addReg(o1, 10); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + + break; + } + + case InstDB::kEncodingSimdLdurStur: { +Case_SimdLdurStur: + const InstDB::EncodingData::SimdLdurStur& opData = InstDB::EncodingData::simdLdurStur[encodingIndex]; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + const Mem& m = o1.as(); + rmRel = &m; + + uint32_t sz = diff(o0.as().type(), RegType::kARM_VecB); + if (sz > 4 || o0.as().hasElementTypeOrIndex()) + goto InvalidInstruction; + + if (!checkVecId(o0)) + goto InvalidPhysId; + + if (!armCheckMemBaseIndexRel(m)) + goto InvalidAddress; + + if (m.hasBaseReg() && !m.hasIndex() && !m.isPreOrPost()) { + if (m.isOffset64Bit()) + goto InvalidDisplacement; + + int32_t offset32 = m.offsetLo32(); + if (!Support::isInt9(offset32)) + goto InvalidDisplacement; + + opcode.reset(uint32_t(opData.opcode) << 10); + opcode.addImm(sz & 3u, 30); + opcode.addImm(sz >> 2, 23); + opcode.addImm(offset32 & 0x1FF, 12); + opcode.addReg(o0, 0); + goto EmitOp_MemBase_Rn5; + } + + goto InvalidAddress; + } + + break; + } + + case InstDB::kEncodingSimdLdNStN: { + const InstDB::EncodingData::SimdLdNStN& opData = InstDB::EncodingData::simdLdNStN[encodingIndex]; + const Operand_& o4 = opExt[EmitterUtils::kOp4]; + + uint32_t n = 1; + + if (isign4 == ENC_OPS2(Reg, Mem)) { + if (opData.n != 1) + goto InvalidInstruction; + + rmRel = &o1; + } + else if (isign4 == ENC_OPS3(Reg, Reg, Mem)) { + if (opData.n != 1 && opData.n != 2) + goto InvalidInstruction; + + if (!checkSignature(o0, o1) || !checkConsecutive(o0, o1)) + goto InvalidInstruction; + + n = 2; + rmRel = &o2; + } + else if (isign4 == ENC_OPS4(Reg, Reg, Reg, Mem) && o4.isNone()) { + if (opData.n != 1 && opData.n != 3) + goto InvalidInstruction; + + if (!checkSignature(o0, o1, o2) || !checkConsecutive(o0, o1, o2)) + goto InvalidInstruction; + + n = 3; + rmRel = &o3; + } + else if (isign4 == ENC_OPS4(Reg, Reg, Reg, Reg) && o4.isMem()) { + if (opData.n != 1 && opData.n != 4) + goto InvalidInstruction; + + if (!checkSignature(o0, o1, o2, o3) || !checkConsecutive(o0, o1, o2, o3)) + goto InvalidInstruction; + + n = 4; + rmRel = &o4; + } + else { + goto InvalidInstruction; + } + + // We will use `v` and `m` from now as those are relevant for encoding. + const Vec& v = o0.as(); + const Mem& m = rmRel->as(); + + uint32_t q = 0; + uint32_t rm = 0; + uint32_t rn = m.baseId(); + uint32_t sz = v.elementType() - Vec::kElementTypeB; + uint32_t opcSsize = sz; + uint32_t offsetPossibility = 0; + + if (sz > 3) + goto InvalidInstruction; + + if (m.baseType() != RegType::kARM_GpX) + goto InvalidAddress; + + // Rn cannot be ZR, but can be SP. + if (rn > 30 && rn != Gp::kIdSp) + goto InvalidAddress; + + rn &= 31; + + if (opData.replicate) { + if (n != opData.n) + goto InvalidInstruction; + + // Replicates to the whole register, element index cannot be used. + if (v.hasElementIndex()) + goto InvalidInstruction; + + q = diff(v.type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + opcode.reset(uint32_t(opData.singleOp) << 10); + offsetPossibility = (1u << sz) * n; + } + else if (v.hasElementIndex()) { + if (n != opData.n) + goto InvalidInstruction; + + // LDx/STx (single structure). + static const uint8_t opcSsizeBySzS[] = { 0x0u << 3, 0x2u << 3, 0x4u << 3, (0x4u << 3) | 1u }; + + opcode.reset(uint32_t(opData.singleOp) << 10); + opcSsize = opcSsizeBySzS[sz]; + offsetPossibility = (1u << sz) * opData.n; + + uint32_t elementIndex = v.elementIndex(); + uint32_t maxElementIndex = 15 >> sz; + + if (elementIndex > maxElementIndex) + goto InvalidElementIndex; + + elementIndex <<= sz; + q = elementIndex >> 3; + opcSsize |= elementIndex & 0x7u; + } + else { + // LDx/STx (multiple structures). + static const uint8_t opcSsizeByN[] = { 0u, 0x7u << 2, 0xAu << 2, 0x6u << 2, 0x2u << 2 }; + + q = diff(v.type(), RegType::kARM_VecD); + if (q > 1) + goto InvalidInstruction; + + if (opData.n == 1) + opcSsize |= opcSsizeByN[n]; + + opcode.reset(uint32_t(opData.multipleOp) << 10); + offsetPossibility = (8u << q) * n; + } + + if (m.hasIndex()) { + if (m.hasOffset() || !m.isPostIndex()) + goto InvalidAddress; + + rm = m.indexId(); + if (rm > 30) + goto InvalidAddress; + + // Bit 23 - PostIndex. + opcode |= B(23); + } + else { + if (m.hasOffset()) { + if (m.offset() != int32_t(offsetPossibility) || !m.isPostIndex()) + goto InvalidAddress; + rm = 31; + + // Bit 23 - PostIndex. + opcode |= B(23); + } + } + + opcode.addImm(q, 30); + opcode.addImm(rm, 16); + opcode.addImm(opcSsize, 10); + opcode.addImm(rn, 5); + goto EmitOp_Rd0; + } + + default: + break; + } + + goto InvalidInstruction; + + // -------------------------------------------------------------------------- + // [EmitGp - Single] + // -------------------------------------------------------------------------- + +EmitOp_Rd0: + if (!checkValidRegs(o0)) + goto InvalidPhysId; + + opcode.addReg(o0, 0); + goto EmitOp; + +EmitOp_Rn5: + if (!checkValidRegs(o0)) + goto InvalidPhysId; + + opcode.addReg(o0, 5); + goto EmitOp; + +EmitOp_Rn5_Rm16: + if (!checkValidRegs(o0, o1)) + goto InvalidPhysId; + + opcode.addReg(o0, 5); + opcode.addReg(o1, 16); + goto EmitOp; + +EmitOp_Rd0_Rn5: + if (!checkValidRegs(o0, o1)) + goto InvalidPhysId; + + opcode.addReg(o0, 0); + opcode.addReg(o1, 5); + goto EmitOp; + +EmitOp_Rd0_Rn5_Rm16_Ra10: + if (!checkValidRegs(o0, o1, o2, o3)) + goto InvalidPhysId; + + opcode.addReg(o0, 0); + opcode.addReg(o1, 5); + opcode.addReg(o2, 16); + opcode.addReg(o3, 10); + goto EmitOp; + +EmitOp_Rd0_Rn5_Rm16: + if (!checkValidRegs(o0, o1, o3)) + goto InvalidPhysId; + + opcode.addReg(o0, 0); + opcode.addReg(o1, 5); + opcode.addReg(o2, 16); + goto EmitOp; + + // -------------------------------------------------------------------------- + // [EmitGp - Multiple] + // -------------------------------------------------------------------------- + +EmitOp_Multiple: + { + ASMJIT_ASSERT(multipleOpCount > 0); + err = writer.ensureSpace(this, multipleOpCount * 4u); + if (ASMJIT_UNLIKELY(err)) + goto Failed; + + for (uint32_t i = 0; i < multipleOpCount; i++) + writer.emit32uLE(multipleOpData[i]); + + goto EmitDone; + } + + // -------------------------------------------------------------------------- + // [EmitGp - Memory] + // -------------------------------------------------------------------------- + +EmitOp_MemBase_Rn5: + if (!checkMemBase(rmRel->as())) + goto InvalidAddress; + + opcode.addReg(rmRel->as().baseId(), 5); + goto EmitOp; + +EmitOp_MemBaseNoImm_Rn5: + if (!checkMemBase(rmRel->as()) || rmRel->as().hasIndex()) + goto InvalidAddress; + + if (rmRel->as().hasOffset()) + goto InvalidDisplacement; + + opcode.addReg(rmRel->as().baseId(), 5); + goto EmitOp; + +EmitOp_MemBaseIndex_Rn5_Rm16: + if (!rmRel->as().hasBaseReg()) + goto InvalidAddress; + + if (rmRel->as().indexId() > 30 && rmRel->as().indexId() != Gp::kIdZr) + goto InvalidPhysId; + + opcode.addReg(rmRel->as().indexId(), 16); + opcode.addReg(rmRel->as().baseId(), 5); + goto EmitOp; + + // -------------------------------------------------------------------------- + // [EmitOp - PC Relative] + // -------------------------------------------------------------------------- + +EmitOp_Rel: + { + if (rmRel->isLabel() || rmRel->isMem()) { + uint32_t labelId; + int64_t labelOffset = 0; + + if (rmRel->isLabel()) { + labelId = rmRel->as