diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index aa3b27a513..c18ac045c0 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -117,6 +117,9 @@ tools/msi2lmp/* @akohlmey tools/emacs/* @HaoZeke tools/singularity/* @akohlmey @rbberger +# tests +unittest/* @akohlmey @rbberger + # cmake cmake/* @junghans @rbberger cmake/Modules/Packages/USER-COLVARS.cmake @junghans @rbberger @giacomofiorin diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9fdd73f37e..ea03712a57 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -3,6 +3,11 @@ # 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) +endif() +######################################## project(lammps CXX) set(SOVERSION 0) @@ -27,6 +32,12 @@ endif() # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules) +# make sure LIBRARY_PATH is set if environment variable is set +if (DEFINED ENV{LIBRARY_PATH}) + list(APPEND CMAKE_LIBRARY_PATH "$ENV{LIBRARY_PATH}") + message(STATUS "Appending $ENV{LIBRARY_PATH} to CMAKE_LIBRARY_PATH: ${CMAKE_LIBRARY_PATH}") +endif() + include(LAMMPSUtils) get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h PROJECT_VERSION) @@ -60,11 +71,11 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") endif() if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") - set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native") + set(CMAKE_TUNE_DEFAULT "-march=native") endif() if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang") - set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native") + set(CMAKE_TUNE_DEFAULT "-march=native") endif() # we require C++11 without extensions @@ -547,8 +558,6 @@ if(BUILD_SHARED_LIBS) configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) - file(GLOB MODULE_FILES ${CMAKE_CURRENT_SOURCE_DIR}/Modules/Find*.cmake) - install(FILES ${MODULE_FILES} DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS) include(CMakePackageConfigHelpers) configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY) write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion) diff --git a/cmake/LAMMPSConfig.cmake.in b/cmake/LAMMPSConfig.cmake.in index 48c262c664..0dacfc2089 100644 --- a/cmake/LAMMPSConfig.cmake.in +++ b/cmake/LAMMPSConfig.cmake.in @@ -1,11 +1,5 @@ -list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR}) include(CMakeFindDependencyMacro) if(@BUILD_MPI@) find_dependency(MPI REQUIRED CXX) endif() -if(@PKG_KSPACE@) - if(@FFT@ STREQUAL "FFTW3") - find_dependency(@FFTW@ REQUIRED MODULE) - endif() -endif() include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake") diff --git a/cmake/Modules/CodeCoverage.cmake b/cmake/Modules/CodeCoverage.cmake index d018db43d9..3b323e37ff 100644 --- a/cmake/Modules/CodeCoverage.cmake +++ b/cmake/Modules/CodeCoverage.cmake @@ -15,14 +15,35 @@ if(ENABLE_COVERAGE) gen_coverage_xml COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating XML Coverage Report..." + COMMENT "Generating XML coverage report..." ) + set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html) + + add_custom_target(coverage_html_folder + COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR}) + add_custom_target( gen_coverage_html - COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html + COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating HTML Coverage Report..." + COMMENT "Generating HTML coverage report..." ) + add_dependencies(gen_coverage_html coverage_html_folder) + + add_custom_target(clean_coverage_html + ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR} + COMMENT "Deleting HTML coverage report..." + ) + + add_custom_target(reset_coverage + ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda + */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda + WORKIND_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Deleting coverage data files..." + ) + add_dependencies(reset_coverage clean_coverage_html) endif() endif() diff --git a/cmake/Modules/FindTBB_MALLOC.cmake b/cmake/Modules/FindTBB_MALLOC.cmake index 776c2c4749..d34b946ad3 100644 --- a/cmake/Modules/FindTBB_MALLOC.cmake +++ b/cmake/Modules/FindTBB_MALLOC.cmake @@ -6,7 +6,6 @@ # TBB_MALLOC_FOUND - True if tbb found. # - ######################################################## # TBB Malloc diff --git a/cmake/Modules/FindYAML.cmake b/cmake/Modules/FindYAML.cmake new file mode 100644 index 0000000000..e5b76de4e1 --- /dev/null +++ b/cmake/Modules/FindYAML.cmake @@ -0,0 +1,30 @@ +# - Find libyaml +# Find the native Yaml headers and libraries. +# +# YAML_INCLUDE_DIRS - where to find yaml.h +# YAML_LIBRARIES - List of libraries when using libyaml +# YAML_FOUND - True if libyaml is found. +# + +find_path(YAML_INCLUDE_DIR yaml.h PATH_SUFFIXES yaml) +find_library(YAML_LIBRARY NAMES yaml) + +# handle the QUIET and REQUIRED arguments and +# set YAML_FOUND to TRUE if all variables are non-zero +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args(YAML DEFAULT_MSG YAML_LIBRARY YAML_INCLUDE_DIR) + +# Copy the results to the output variables and target. +if(YAML_FOUND) + set(YAML_LIBRARIES ${YAML_LIBRARY}) + set(YAML_INCLUDE_DIRS ${YAML_INCLUDE_DIR}) + + if(NOT TARGET Yaml::Yaml) + add_library(Yaml::Yaml UNKNOWN IMPORTED) + set_target_properties(Yaml::Yaml PROPERTIES + IMPORTED_LOCATION "${YAML_LIBRARY}" + INTERFACE_INCLUDE_DIRECTORIES "${YAML_INCLUDE_DIR}") + endif() +endif() + +mark_as_advanced(YAML_INCLUDE_DIR YAML_LIBRARY) diff --git a/cmake/Modules/GTest.cmake b/cmake/Modules/GTest.cmake new file mode 100644 index 0000000000..36aafee10c --- /dev/null +++ b/cmake/Modules/GTest.cmake @@ -0,0 +1,77 @@ +message(STATUS "Downloading and building Google Test library") + +if(CMAKE_BUILD_TYPE STREQUAL Debug) + set(GTEST_LIB_POSTFIX d) +else() + set(GTEST_LIB_POSTFIX) +endif() + +include(ExternalProject) +ExternalProject_Add(googletest + GIT_REPOSITORY https://github.com/google/googletest.git + GIT_TAG release-1.10.0 + SOURCE_DIR "${CMAKE_BINARY_DIR}/gtest-src" + BINARY_DIR "${CMAKE_BINARY_DIR}/gtest-build" + CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_GTEST_OPTS} + -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} + -DCMAKE_INSTALL_PREFIX= + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} + -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} + BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a + /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a + /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a + /lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a + LOG_DOWNLOAD ON + LOG_CONFIGURE ON + LOG_BUILD ON + INSTALL_COMMAND "" + TEST_COMMAND "") + +ExternalProject_Get_Property(googletest SOURCE_DIR) +set(GTEST_INCLUDE_DIR ${SOURCE_DIR}/googletest/include) +set(GMOCK_INCLUDE_DIR ${SOURCE_DIR}/googlemock/include) + +# workaround for CMake 3.10 on ubuntu 18.04 +file(MAKE_DIRECTORY ${GTEST_INCLUDE_DIR}) +file(MAKE_DIRECTORY ${GMOCK_INCLUDE_DIR}) + +ExternalProject_Get_Property(googletest BINARY_DIR) +set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a) +set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a) +set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a) +set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a) + +# Prevent GoogleTest from overriding our compiler/linker options +# when building with Visual Studio +set(gtest_force_shared_crt ON CACHE BOOL "" FORCE) + +find_package(Threads QUIET) + +add_library(GTest::GTest UNKNOWN IMPORTED) +set_target_properties(GTest::GTest PROPERTIES + IMPORTED_LOCATION ${GTEST_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${GTEST_INCLUDE_DIR} + IMPORTED_LINK_INTERFACE_LIBRARIES ${CMAKE_THREAD_LIBS_INIT}) +add_dependencies(GTest::GTest googletest) + +add_library(GTest::GMock UNKNOWN IMPORTED) +set_target_properties(GTest::GMock PROPERTIES + IMPORTED_LOCATION ${GMOCK_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${GMOCK_INCLUDE_DIR} + IMPORTED_LINK_INTERFACE_LIBRARIES ${CMAKE_THREAD_LIBS_INIT}) +add_dependencies(GTest::GMock googletest) + +add_library(GTest::GTestMain UNKNOWN IMPORTED) +set_target_properties(GTest::GTestMain PROPERTIES + IMPORTED_LOCATION ${GTEST_MAIN_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${GTEST_INCLUDE_DIR} + IMPORTED_LINK_INTERFACE_LIBRARIES ${CMAKE_THREAD_LIBS_INIT}) +add_dependencies(GTest::GTestMain googletest) + +add_library(GTest::GMockMain UNKNOWN IMPORTED) +set_target_properties(GTest::GMockMain PROPERTIES + IMPORTED_LOCATION ${GMOCK_MAIN_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${GMOCK_INCLUDE_DIR} + IMPORTED_LINK_INTERFACE_LIBRARIES ${CMAKE_THREAD_LIBS_INIT}) +add_dependencies(GTest::GMockMain googletest) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 5033c1f0f1..9e7d7ca37a 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -40,6 +40,17 @@ 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) + if (GPU_LIB_OLD_CUBIN_HEADERS) + message(FATAL_ERROR "########################################################################\n" + "Found file(s) generated by the make-based build system in lib/gpu\n" + "Please run\n" + " make -C ${LAMMPS_LIB_SOURCE_DIR}/gpu -f Makefile.serial clean\n" + "to remove\n" + "########################################################################") + endif() + file(GLOB GPU_LIB_CU ${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) @@ -79,7 +90,7 @@ if(GPU_API STREQUAL "CUDA") string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ") endif() - cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS + cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC} -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC} diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index dce0c15ef6..5e79813ac0 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -2,7 +2,7 @@ option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" O set(FFTW "FFTW3") if(FFT_SINGLE) set(FFTW "FFTW3F") - target_compile_definitions(lammps PUBLIC -DFFT_SINGLE) + target_compile_definitions(lammps PRIVATE -DFFT_SINGLE) endif() find_package(${FFTW} QUIET) if(${FFTW}_FOUND) @@ -17,8 +17,8 @@ string(TOUPPER ${FFT} FFT) if(FFT STREQUAL "FFTW3") find_package(${FFTW} REQUIRED) - target_compile_definitions(lammps PUBLIC -DFFT_FFTW3) - target_link_libraries(lammps PUBLIC ${FFTW}::${FFTW}) + target_compile_definitions(lammps PRIVATE -DFFT_FFTW3) + target_link_libraries(lammps PRIVATE ${FFTW}::${FFTW}) if(FFTW3_OMP_LIBRARY OR FFTW3F_OMP_LIBRARY) option(FFT_FFTW_THREADS "Use threaded FFTW library" ON) else() diff --git a/cmake/Modules/Packages/USER-H5MD.cmake b/cmake/Modules/Packages/USER-H5MD.cmake index 6e8e425673..4fcae93027 100644 --- a/cmake/Modules/Packages/USER-H5MD.cmake +++ b/cmake/Modules/Packages/USER-H5MD.cmake @@ -1,8 +1,5 @@ enable_language(C) -if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12) - cmake_policy(SET CMP0074 NEW) -endif() find_package(HDF5 REQUIRED) target_link_libraries(h5md PRIVATE ${HDF5_LIBRARIES}) target_include_directories(h5md PUBLIC ${HDF5_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake index 1bcbcadc35..d63e9773c3 100644 --- a/cmake/Modules/Packages/USER-NETCDF.cmake +++ b/cmake/Modules/Packages/USER-NETCDF.cmake @@ -1,8 +1,7 @@ # USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary. # NetCDF library enables dump style "netcdf", while PNetCDF enables dump style "netcdf/mpiio" -if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12) - cmake_policy(SET CMP0074 NEW) -endif() + +# may use NetCDF or PNetCDF with MPI, but must have NetCDF without if(NOT BUILD_MPI) find_package(NetCDF REQUIRED) else() diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index f0a5f4519d..a9f9a2ac21 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -4,48 +4,7 @@ option(ENABLE_TESTING "Enable testing" OFF) if(ENABLE_TESTING) enable_testing() - option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "") - option(LAMMPS_TESTING_GIT_TAG "Git tag of lammps-testing" "master") - mark_as_advanced(LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG) - - if (CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR) - include(FetchContent) - - FetchContent_Declare(lammps-testing - GIT_REPOSITORY https://github.com/lammps/lammps-testing.git - GIT_TAG ${LAMMPS_TESTING_GIT_TAG} - ) - - FetchContent_GetProperties(lammps-testing) - if(NOT lammps-testing_POPULATED) - message(STATUS "Downloading tests...") - FetchContent_Populate(lammps-testing) - endif() - - set(LAMMPS_TESTING_SOURCE_DIR ${lammps-testing_SOURCE_DIR}) - elseif(NOT LAMMPS_TESTING_SOURCE_DIR) - message(WARNING "Full test-suite requires CMake >= 3.11 or copy of\n" - "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR") - endif() - - add_test(NAME ShowHelp COMMAND $ -help) - - if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR}) - message(STATUS "Running test discovery...") - - file(GLOB_RECURSE TEST_SCRIPTS ${LAMMPS_TESTING_SOURCE_DIR}/tests/core/*/in.*) - foreach(script_path ${TEST_SCRIPTS}) - get_filename_component(TEST_NAME ${script_path} EXT) - get_filename_component(SCRIPT_NAME ${script_path} NAME) - get_filename_component(PARENT_DIR ${script_path} DIRECTORY) - string(SUBSTRING ${TEST_NAME} 1 -1 TEST_NAME) - string(REPLACE "-" "_" TEST_NAME ${TEST_NAME}) - string(REPLACE "+" "_" TEST_NAME ${TEST_NAME}) - set(TEST_NAME "test_core_${TEST_NAME}_serial") - add_test(NAME ${TEST_NAME} COMMAND $ -in ${SCRIPT_NAME} WORKING_DIRECTORY ${PARENT_DIR}) - endforeach() - list(LENGTH TEST_SCRIPTS NUM_TESTS) - - message(STATUS "Found ${NUM_TESTS} tests.") - endif() + get_filename_component(LAMMPS_UNITTEST_DIR ${LAMMPS_SOURCE_DIR}/../unittest ABSOLUTE) + get_filename_component(LAMMPS_UNITTEST_BIN ${CMAKE_BINARY_DIR}/unittest ABSOLUTE) + add_subdirectory(${LAMMPS_UNITTEST_DIR} ${LAMMPS_UNITTEST_BIN}) endif() diff --git a/doc/lammps.1 b/doc/lammps.1 index 80d07cbf0a..d9af339e0a 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "5 May 2020" "2020-05-5" +.TH LAMMPS "2 June 2020" "2020-06-02" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 3473d83143..52a240176f 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -107,7 +107,7 @@ re-compile and relink the LAMMPS executable with ``cmake --build .`` (or ``cmake .`` and then compile again. The included dependency tracking should make certain that only the necessary subset of files are re-compiled. You can also delete compiled objects, libraries and -executables with ``cmake --build . clean`` (or ``make clean``). +executables with ``cmake --build . --target clean`` (or ``make clean``). After compilation, you may optionally install the LAMMPS executable into your system with: diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 474e1fb833..94b78a4a9c 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -57,53 +57,252 @@ variable during configuration. Examples: .. _testing: -Code Coverage and Testing ---------------------------------------- +Code Coverage and Unit Testing +------------------------------ -We do extensive regression testing of the LAMMPS code base on a continuous -basis. Some of the logic to do this has been added to the CMake build so -developers can run the tests directly on their workstation. +The LAMMPS code is subject to multiple levels of automated testing +during development: integration testing (i.e. whether the code compiles +on various platforms and with a variety of settings), unit testing +(i.e. whether certain individual parts of the code produce the expected +results for given inputs), run testing (whether selected complete input +decks run without crashing for multiple configurations), and regression +testing (i.e. whether selected input examples reproduce the same +results over a given number of steps and operations within a given +error margin). The status of this automated testing can be viewed on +`https://ci.lammps.org `_. + +The unit testing facility is integrated into the CMake build process +of the LAMMPS source code distribution itself. It can be enabled by +setting ``-D ENABLE_TESTING=on`` during the CMake configuration step. +It requires the `YAML `_ library and development +headers to compile and will download and compile a recent version of the +`Googletest `_ C++ test framework +for implementing the tests. + +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:: + + [...]$ ctest + Test project /home/akohlmey/compile/lammps/build-testing + Start 1: MolPairStyle:hybrid-overlay + 1/26 Test #1: MolPairStyle:hybrid-overlay ......... Passed 0.02 sec + Start 2: MolPairStyle:hybrid + 2/26 Test #2: MolPairStyle:hybrid ................. Passed 0.01 sec + Start 3: MolPairStyle:lj_class2 + [...] + Start 25: AngleStyle:harmonic + 25/26 Test #25: AngleStyle:harmonic ................. Passed 0.01 sec + Start 26: AngleStyle:zero + 26/26 Test #26: AngleStyle:zero ..................... Passed 0.01 sec + + 100% tests passed, 0 tests failed out of 26 + + Total Test time (real) = 0.27 sec + + +The ``ctest`` command has many options, the most important ones are: + +.. list-table:: + + * - Option + - Function + * - -V + - verbose output: display output of individual test runs + * - -j + - parallel run: run tests in parallel + * - -R + - run subset of tests matching the regular expression + * - -E + - exclude subset of tests matching the regular expression + * - -N + - dry-run: display list of tests without running them + +In its full implementation, the unit test framework will consist of multiple +kinds of tests implemented in different programming languages (C++, C, Python, +Fortran) and testing different aspects of the LAMMPS software and its features. +At the moment only tests for "force styles" are implemented. More on those +in the next section. .. note:: - this is incomplete and only represents a small subset of tests that we run + This unit test framework is new and still under development. + The coverage is only minimal and will be expanded over time. + Tests styles of the same kind of style (e.g. pair styles or + bond styles) are performed with the same executable using + different input files in YAML format. So to add a test for + another pair style can be done by copying the YAML file and + editing the style settings and then running the individual test + program with a flag to update the computed reference data. + Detailed documentation about how to add new test program and + the contents of the YAML files for existing test programs + will be provided in time as well. + +Unit tests for force styles +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +A large part of LAMMPS are different "styles" for computing non-bonded +and bonded interactions selected through the :doc:`pair_style`, +:doc:`bond_style`, :doc:`angle_style`, :doc:`dihedral_style`, +:doc:`improper_style`, and :doc:`kspace_style`. Since these all share +common interfaces, it is possible to write generic test programs that +will call those common interfaces for small test systems with less than +100 atoms and compare the results with pre-recorded reference results. +A test run is then a a collection multiple individual test runs each +with many comparisons to reference results based on template input +files, individual command settings, relative error margins, and +reference data stored in a YAML format file with ``.yaml`` +suffix. Currently the programs ``pair_style``, ``bond_style``, and +``angle_style`` are implemented. They will compare forces, energies and +(global) stress for all atoms after a ``run 0`` calculation and after a +few steps of MD with :doc:`fix nve `, each in multiple variants +with different settings and also for multiple accelerated styles. If a +prerequisite style or package is missing, the individual tests are +skipped. All tests will be executed on a single MPI process, so using +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:: + + [tests]$ pair_style mol-pair-lj_cut.yaml + [==========] Running 6 tests from 1 test suite. + [----------] Global test environment set-up. + [----------] 6 tests from PairStyle + [ RUN ] PairStyle.plain + [ OK ] PairStyle.plain (24 ms) + [ RUN ] PairStyle.omp + [ OK ] PairStyle.omp (18 ms) + [ RUN ] PairStyle.intel + [ OK ] PairStyle.intel (6 ms) + [ RUN ] PairStyle.opt + [ SKIPPED ] PairStyle.opt (0 ms) + [ RUN ] PairStyle.single + [ OK ] PairStyle.single (7 ms) + [ RUN ] PairStyle.extract + [ OK ] PairStyle.extract (6 ms) + [----------] 6 tests from PairStyle (62 ms total) + + [----------] Global test environment tear-down + [==========] 6 tests from 1 test suite ran. (63 ms total) + [ PASSED ] 5 tests. + [ SKIPPED ] 1 test, listed below: + [ SKIPPED ] PairStyle.opt + +In this particular case, 5 out of 6 sets of tests were conducted, the +tests for the ``lj/cut/opt`` pair style was skipped, since the tests +executable did not include it. To learn what individual tests are performed, +you (currently) need to read the source code. You can use code coverage +recording (see next section) to confirm how well the tests cover the individual +source files. + +The force style test programs have a common set of options: + +.. list-table:: + + * - Option + - Function + * - -g + - regenerate reference data in new YAML file + * - -u + - update reference data in the original YAML file + * - -s + - print error statistics for each group of comparisons + * - -v + - verbose output: also print the executed LAMMPS commands + +To add a test for a style that is not yet covered, it is usually best +to copy a YAML file for a similar style to a new file, edit the details +of the style (how to call it, how to set its coefficients) and then +run test command with either the *-g* and the replace the initial +test file with the regenerated one or the *-u* option. The *-u* option +will destroy the original file, if the generation run does not complete, +so using *-g* is recommended unless the YAML file is fully tested +and working. + +.. admonition:: Recommendations and notes for YAML files + :class: note + + - The reference results should be recorded without any code + optimization or related compiler flags enabled. + - The ``epsilon`` parameter defines the relative precision with which + the reference results must be met. The test geometries often have + high and low energy parts and thus a significant impact from + floating-point math truncation errors is to be expected. Some + functional forms and potentials are more noisy than others, so this + parameter needs to be adjusted. Typically a value around 1.0e-13 + can be used, but it may need to be as large as 1.0e-8 in some + cases. + - The tests for pair styles from OPT, USER-OMP and USER-INTEL are + performed with automatically rescaled epsilon to account for + additional loss of precision from code optimizations and different + summation orders. + - When compiling with aggressive compiler optimization, some tests + are likely to fail. It is recommended to inspect the individual + tests in detail to decide whether the specific error for a specific + property is acceptable (it often is), or this may be an indication + of mis-compiled code (or undesired large of precision due to + reordering of operations). + +Collect and visualize code coverage metrics +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +You can also collect code coverage metrics while running LAMMPS or the +tests by enabling code coverage support during the CMake configuration: .. code-block:: bash - -D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes - -D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) - -D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag + -D ENABLE_COVERAGE=on # enable coverage measurements (off by default) -If you enable testing in the CMake build it will create an additional -target called "test". You can run them with: +This will instrument all object files to write information about which +lines of code were accessed during execution in files next to the +corresponding object files. These can be post-processed to visually +show the degree of coverage and which code paths are accessed and which +are not taken. When working on unit tests (see above), this can be +extremely helpful to determine which parts of the code are not executed +and thus what kind of tests are still missing. The coverage data is +cumulative, i.e. new data is added with each new run. + +Enabling code coverage will also add the following build targets to +generate coverage reports after running the LAMMPS executable or the +unit tests: .. code-block:: bash - cmake --build . test + make gen_coverage_html # generate coverage report in HTML format + make gen_coverage_xml # generate coverage report in XML format + make clean_coverage_html # delete folder with HTML format coverage report + make reset_coverage # delete all collected coverage data and HTML output -The test cases used come from the lammps-testing repository. They are -derivatives of the examples folder with some modifications to make the -run faster. - -You can also collect code coverage metrics while running the tests by -enabling coverage support during building. - -.. code-block:: bash - - -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes - -This will also add the following targets to generate coverage reports -after running the LAMMPS executable: - -.. code-block:: bash - - make test # run tests first! - make gen_coverage_html # generate coverage report in HTML format - make gen_coverage_xml # generate coverage report in XML format - -These reports require GCOVR to be installed. The easiest way to do this -to install it via pip: +These reports require `GCOVR `_ to be installed. The easiest way +to do this to install it via pip: .. code-block:: bash pip install git+https://github.com/gcovr/gcovr.git + +After post-processing with ``gen_coverage_html`` the results are in +a folder ``coverage_html`` and can be viewed with a web browser. +The images below illustrate how the data is presented. + +.. list-table:: + + * - .. figure:: JPG/coverage-overview-top.png + :target: JPG/coverage-overview-top.png + + Top of the overview page + + - .. figure:: JPG/coverage-overview-manybody.png + :target: JPG/coverage-overview-manybody.png + + Styles with good coverage + + - .. figure:: JPG/coverage-file-top.png + :target: JPG/coverage-file-top.png + + Top of individual source page + + - .. figure:: JPG/coverage-file-branches.png + :target: JPG/coverage-file-branches.png + + Source page with branches diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 3d8da39640..fe974278eb 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -132,6 +132,10 @@ Thus the GPU_ARCH setting is merely an optimization, to have code for the preferred GPU architecture directly included rather than having to wait for the JIT compiler of the CUDA driver to translate it. +When building with CMake, you **must NOT** build the GPU library in ``lib/gpu`` +using the traditional build procedure. CMake will detect files generated by that +process and will terminate with an error and a suggestion for how to remove them. + If you are compiling with HIP, note that before running CMake you will have to set appropriate environment variables. Some variables such as :code:`HCC_AMDGPU_TARGET` or :code:`CUDA_PATH` are necessary for :code:`hipcc` diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 92c0ba107a..458238cca6 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -94,6 +94,7 @@ An alphabetic list of all general LAMMPS commands. * :doc:`package ` * :doc:`pair_coeff ` * :doc:`pair_modify ` + * :doc:`pair_style ` * :doc:`pair_write ` * :doc:`partition ` * :doc:`prd ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 3df8690af9..1f42d3530d 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -147,6 +147,7 @@ OPT. * :doc:`oneway ` * :doc:`orient/bcc ` * :doc:`orient/fcc ` + * :doc:`orient/eco ` * :doc:`phonon ` * :doc:`pimd ` * :doc:`planeforce ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 8e1158610e..977093b65b 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -92,8 +92,8 @@ OPT. * :doc:`drip ` * :doc:`eam (gikot) ` * :doc:`eam/alloy (gikot) ` - * :doc:`eam/cd (o) ` - * :doc:`eam/cd/old (o) ` + * :doc:`eam/cd ` + * :doc:`eam/cd/old ` * :doc:`eam/fs (gikot) ` * :doc:`edip (o) ` * :doc:`edip/multi ` diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index fa6038efb5..9028893ddb 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -415,8 +415,10 @@ This is particularly convenient, if you have set a custom build command via the ``CMAKE_MAKE_PROGRAM`` variable. When calling the build program, you can also select which "target" is to -be build through appending the name of the target to the build command. -Example: ``cmake --build . all``. The following abstract targets are available: +be build through appending the ``--target`` flag and the name of the target +to the build command. When using ``make`` as build tool, you can just append +the target name to the command. Example: ``cmake --build . --target all`` or +``make all``. The following abstract targets are available: .. list-table:: :header-rows: 1 @@ -432,7 +434,7 @@ Example: ``cmake --build . all``. The following abstract targets are available: * - ``install`` - install all target files into folders in ``CMAKE_INSTALL_PREFIX`` * - ``test`` - - run some simple tests (if configured with ``-D ENABLE_TESTING=on``) + - run some tests (if configured with ``-D ENABLE_TESTING=on``) * - ``clean`` - remove all generated files diff --git a/doc/src/JPG/coverage-file-branches.png b/doc/src/JPG/coverage-file-branches.png new file mode 100644 index 0000000000..8bf3b6eefd Binary files /dev/null and b/doc/src/JPG/coverage-file-branches.png differ diff --git a/doc/src/JPG/coverage-file-top.png b/doc/src/JPG/coverage-file-top.png new file mode 100644 index 0000000000..cc834be27f Binary files /dev/null and b/doc/src/JPG/coverage-file-top.png differ diff --git a/doc/src/JPG/coverage-overview-manybody.png b/doc/src/JPG/coverage-overview-manybody.png new file mode 100644 index 0000000000..85fad27f74 Binary files /dev/null and b/doc/src/JPG/coverage-overview-manybody.png differ diff --git a/doc/src/JPG/coverage-overview-top.png b/doc/src/JPG/coverage-overview-top.png new file mode 100644 index 0000000000..e57486a293 Binary files /dev/null and b/doc/src/JPG/coverage-overview-top.png differ diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index ed2ef783f4..8bc320a9b0 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -1,37 +1,51 @@ Submitting new features for inclusion in LAMMPS =============================================== -We encourage users to submit new features or modifications for LAMMPS -to `the core developers `_ so they -can be added to the LAMMPS distribution. The preferred way to manage -and coordinate this is as of Fall 2016 via the LAMMPS project on -`GitHub `_. An alternative is to -contact the LAMMPS developers or the indicated developer of a package -or feature directly and send in your contribution via e-mail. +We encourage users to submit new features or modifications for LAMMPS to +`the core developers `_ so they +can be added to the LAMMPS distribution. The preferred way to manage and +coordinate this is via the LAMMPS project on `GitHub +`_. Please see the :doc:`GitHub +Tutorial ` for a demonstration on how to do that. An +alternative is to contact the LAMMPS developers or the indicated +developer of a package or feature directly and send in your contribution +via e-mail, but that can add a significant delay on getting your +contribution included, depending on how busy the developer is you +contact, how complex a task it would be to integrate that code, and how +many - if any - changes are required before the code can be included. -For any larger modifications or programming project, you are -encouraged to contact the LAMMPS developers ahead of time, in order to -discuss implementation strategies and coding guidelines, that will -make it easier to integrate your contribution and result in less work -for everybody involved. You are also encouraged to search through the -list of `open issues on GitHub `_ and submit a new issue -for a planned feature, so you would not duplicate the work of others -(and possibly get scooped by them) or have your work duplicated by -others. +For any larger modifications or programming project, you are encouraged +to contact the LAMMPS developers ahead of time, in order to discuss +implementation strategies and coding guidelines, that will make it +easier to integrate your contribution and result in less work for +everybody involved. You are also encouraged to search through the list +of `open issues on GitHub `_ +and submit a new issue for a planned feature, so you would not duplicate +the work of others (and possibly get scooped by them) or have your work +duplicated by others. -How quickly your contribution will be integrated depends largely on -how much effort it will cause to integrate and test it, how much it -requires changes to the core codebase, and of how much interest it is -to the larger LAMMPS community. Please see below for a checklist of -typical requirements. Once you have prepared everything, see the -:doc:`Using GitHub with LAMMPS Howto ` doc page for instructions on how to -submit your changes or new files through a GitHub pull request. If you -prefer to submit patches or full files, you should first make certain, -that your code works correctly with the latest patch-level version of -LAMMPS and contains all bug fixes from it. Then create a gzipped tar -file of all changed or added files or a corresponding patch file using -'diff -u' or 'diff -c' and compress it with gzip. Please only use gzip -compression, as this works well on all platforms. +For informal communication with (some of) the LAMMPS developers you may +ask to join the `LAMMPS developers on Slack `_. +This slack work space is by invitation only. Thus for access, please +send an e-mail to ``slack@lammps.org`` explaining what part of LAMMPS +you are working on. Only discussions related to LAMMPS development are +tolerated, so this is **NOT** for people that look for help with compiling, +installing, or using LAMMPS. Please contact the `lammps-users mailing +list `_ for those purposes instead. + +How quickly your contribution will be integrated depends largely on how +much effort it will cause to integrate and test it, how much it requires +changes to the core codebase, and of how much interest it is to the +larger LAMMPS community. Please see below for a checklist of typical +requirements. Once you have prepared everything, see the :doc:`Using +GitHub with LAMMPS Howto ` doc page for instructions on +how to submit your changes or new files through a GitHub pull +request. If you prefer to submit patches or full files, you should first +make certain, that your code works correctly with the latest patch-level +version of LAMMPS and contains all bug fixes from it. Then create a +gzipped tar file of all changed or added files or a corresponding patch +file using 'diff -u' or 'diff -c' and compress it with gzip. Please only +use gzip compression, as this works well on all platforms. If the new features/files are broadly useful we may add them as core files to LAMMPS or as part of a :doc:`standard package `. Else we will add them as a diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 2f99fc2bbc..372df3e98b 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2098,7 +2098,7 @@ molecules, and chiral-sensitive reactions. * examples/USER/reaction * `2017 LAMMPS Workshop `_ * `2019 LAMMPS Workshop `_ -* disarmmd.org +* reacter.org ---------- diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst index 50dd4822ce..94904f757d 100644 --- a/doc/src/compute_gyration_shape_chunk.rst +++ b/doc/src/compute_gyration_shape_chunk.rst @@ -37,7 +37,7 @@ and the relative shape anisotropy, k: b = & l_y - l_x \\ k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} -where :math:`l_x` <= :math:`l_y` <= :math`l_z` are the three eigenvalues of the gyration tensor. A general description +where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index 75fff9d444..ce0ade4789 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -552,9 +552,9 @@ when writing to XTC files. By default they are initialized for whatever :doc:`units ` style is being used, to write out coordinates in nanometers and time in picoseconds. I.e. for *real* units, LAMMPS defines *sfactor* = 0.1 and *tfactor* = 0.001, since the -Angstroms and fmsec used by *real* units are 0.1 nm and 0.001 psec +Angstroms and fs used by *real* units are 0.1 nm and 0.001 ps respectively. If you are using a units system with distance and time -units far from nm and psec, you may wish to write XTC files with +units far from nm and ps, you may wish to write XTC files with different units, since the compression algorithm used in XTC files is most effective when the typical magnitude of position data is between 10.0 and 0.1. diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 89d0f31a75..2b7720716d 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -290,6 +290,7 @@ accelerated styles exist. * :doc:`oneway ` - constrain particles on move in one direction * :doc:`orient/bcc ` - add grain boundary migration force for BCC * :doc:`orient/fcc ` - add grain boundary migration force for FCC +* :doc:`orient/eco ` - add generalized grain boundary migration force * :doc:`phonon ` - calculate dynamical matrix from MD simulations * :doc:`pimd ` - Feynman path integral molecular dynamics * :doc:`planeforce ` - constrain atoms to move in a plane diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst old mode 100755 new mode 100644 index fc260de324..d5f917bfdb --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -300,7 +300,8 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update_edges' keyword. The fifth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there are four types of constraints available, as discussed below. +there are four types of constraints available, as discussed below: +'distance', 'angle', 'dihedral', and 'arrhenius'. A sample map file is given below: @@ -353,8 +354,9 @@ has syntax as follows: distance *ID1* *ID2* *rmin* *rmax* where 'distance' is the required keyword, *ID1* and *ID2* are -pre-reaction atom IDs, and these two atoms must be separated by a -distance between *rmin* and *rmax* for the reaction to occur. +pre-reaction atom IDs (or molecule-fragment IDs, see below), and these +two atoms must be separated by a distance between *rmin* and *rmax* +for the reaction to occur. The constraint of type 'angle' has the following syntax: @@ -363,11 +365,11 @@ The constraint of type 'angle' has the following syntax: angle *ID1* *ID2* *ID3* *amin* *amax* where 'angle' is the required keyword, *ID1*\ , *ID2* and *ID3* are -pre-reaction atom IDs, and these three atoms must form an angle -between *amin* and *amax* for the reaction to occur (where *ID2* is -the central atom). Angles must be specified in degrees. This -constraint can be used to enforce a certain orientation between -reacting molecules. +pre-reaction atom IDs (or molecule-fragment IDs, see below), and these +three atoms must form an angle between *amin* and *amax* for the +reaction to occur (where *ID2* is the central atom). Angles must be +specified in degrees. This constraint can be used to enforce a certain +orientation between reacting molecules. The constraint of type 'dihedral' has the following syntax: @@ -376,15 +378,23 @@ The constraint of type 'dihedral' has the following syntax: dihedral *ID1* *ID2* *ID3* *ID4* *amin* *amax* *amin2* *amax2* where 'dihedral' is the required keyword, and *ID1*\ , *ID2*\ , *ID3* -and *ID4* are pre-reaction atom IDs. Dihedral angles are calculated in -the interval (-180,180]. Refer to the :doc:`dihedral style ` -documentation for further details on convention. If *amin* is less -than *amax*, these four atoms must form a dihedral angle greater than -*amin* **and** less than *amax* for the reaction to occur. If *amin* -is greater than *amax*, these four atoms must form a dihedral angle -greater than *amin* **or** less than *amax* for the reaction to occur. -Angles must be specified in degrees. Optionally, a second range of -permissible angles *amin2*-*amax2* can be specified. +and *ID4* are pre-reaction atom IDs (or molecule-fragment IDs, see +below). Dihedral angles are calculated in the interval (-180,180]. +Refer to the :doc:`dihedral style ` documentation for +further details on convention. If *amin* is less than *amax*, these +four atoms must form a dihedral angle greater than *amin* **and** less +than *amax* for the reaction to occur. If *amin* is greater than +*amax*, these four atoms must form a dihedral angle greater than +*amin* **or** less than *amax* for the reaction to occur. Angles must +be specified in degrees. Optionally, a second range of permissible +angles *amin2*-*amax2* can be specified. + +For the 'distance', 'angle', and 'dihedral' constraints (explained +above), atom IDs can be replaced by pre-reaction molecule-fragment +IDs. The molecule-fragment ID must begin with a letter. The location +of the ID is the geometric center of all atom positions in the +fragment. The molecule fragment must have been defined in the +:doc:`molecule ` command for the pre-reaction template. The constraint of type 'arrhenius' imposes an additional reaction probability according to the temperature-dependent Arrhenius equation: diff --git a/doc/src/fix_deform.rst b/doc/src/fix_deform.rst index 75fc6cc5c9..f5511be692 100644 --- a/doc/src/fix_deform.rst +++ b/doc/src/fix_deform.rst @@ -154,8 +154,8 @@ specified in units of distance/time. This is effectively a "constant engineering strain rate", where rate = V/L0 and L0 is the initial box length. The distance can be in lattice or box distance units. See the discussion of the units keyword below. For example, if the -initial box length is 100 Angstroms, and V is 10 Angstroms/psec, then -after 10 psec, the box length will have doubled. After 20 psec, it +initial box length is 100 Angstroms, and V is 10 Angstroms/ps, then +after 10 ps, the box length will have doubled. After 20 ps, it will have tripled. The *erate* style changes a dimension of the box at a "constant @@ -174,7 +174,7 @@ function of time will change as where dt is the elapsed time (in time units). Thus if *erate* R is specified as 0.1 and time units are picoseconds, this means the box length will increase by 10% of its original length every picosecond. -I.e. strain after 1 psec = 0.1, strain after 2 psec = 0.2, etc. R = +I.e. strain after 1 ps = 0.1, strain after 2 ps = 0.2, etc. R = -0.01 means the box length will shrink by 1% of its original length every picosecond. Note that for an "engineering" rate the change is based on the original box length, so running with R = 1 for 10 @@ -201,7 +201,7 @@ The box length L as a function of time will change as where dt is the elapsed time (in time units). Thus if *trate* R is specified as ln(1.1) and time units are picoseconds, this means the box length will increase by 10% of its current (not original) length -every picosecond. I.e. strain after 1 psec = 0.1, strain after 2 psec +every picosecond. I.e. strain after 1 ps = 0.1, strain after 2 ps = 0.21, etc. R = ln(2) or ln(3) means the box length will double or triple every picosecond. R = ln(0.99) means the box length will shrink by 1% of its current length every picosecond. Note that for a @@ -317,8 +317,8 @@ specified in units of distance/time. This is effectively an initial box length perpendicular to the direction of shear. The distance can be in lattice or box distance units. See the discussion of the units keyword below. For example, if the initial tilt factor -is 5 Angstroms, and the V is 10 Angstroms/psec, then after 1 psec, the -tilt factor will be 15 Angstroms. After 2 psec, it will be 25 +is 5 Angstroms, and the V is 10 Angstroms/ps, then after 1 ps, the +tilt factor will be 15 Angstroms. After 2 ps, it will be 25 Angstroms. The *erate* style changes a tilt factor at a "constant engineering @@ -342,9 +342,9 @@ box perpendicular to the shear direction (e.g. y box length for xy deformation), and dt is the elapsed time (in time units). Thus if *erate* R is specified as 0.1 and time units are picoseconds, this means the shear strain will increase by 0.1 every picosecond. I.e. if -the xy shear strain was initially 0.0, then strain after 1 psec = 0.1, -strain after 2 psec = 0.2, etc. Thus the tilt factor would be 0.0 at -time 0, 0.1\*ybox at 1 psec, 0.2\*ybox at 2 psec, etc, where ybox is the +the xy shear strain was initially 0.0, then strain after 1 ps = 0.1, +strain after 2 ps = 0.2, etc. Thus the tilt factor would be 0.0 at +time 0, 0.1\*ybox at 1 ps, 0.2\*ybox at 2 ps, etc, where ybox is the original y box length. R = 1 or 2 means the tilt factor will increase by 1 or 2 every picosecond. R = -0.01 means a decrease in shear strain by 0.01 every picosecond. @@ -373,7 +373,7 @@ where T0 is the initial tilt factor and dt is the elapsed time (in time units). Thus if *trate* R is specified as ln(1.1) and time units are picoseconds, this means the shear strain or tilt factor will increase by 10% every picosecond. I.e. if the xy shear strain was -initially 0.1, then strain after 1 psec = 0.11, strain after 2 psec = +initially 0.1, then strain after 1 ps = 0.11, strain after 2 ps = 0.121, etc. R = ln(2) or ln(3) means the tilt factor will double or triple every picosecond. R = ln(0.99) means the tilt factor will shrink by 1% every picosecond. Note that the change is continuous, so diff --git a/doc/src/fix_heat.rst b/doc/src/fix_heat.rst index 5bb6402d46..03596febd8 100644 --- a/doc/src/fix_heat.rst +++ b/doc/src/fix_heat.rst @@ -57,7 +57,7 @@ its current value(s) used to determine the flux. If *eflux* is a numeric constant or equal-style variable which evaluates to a scalar value, then *eflux* determines the change in aggregate energy -of the entire group of atoms per unit time, e.g. in eV/psec for +of the entire group of atoms per unit time, e.g. in eV/ps for :doc:`metal units `. In this case it is an "extensive" quantity, meaning its magnitude should be scaled with the number of atoms in the group. Note that since *eflux* also has per-time units (i.e. it is a diff --git a/doc/src/fix_langevin_drude.rst b/doc/src/fix_langevin_drude.rst index f361a88736..249c297c98 100644 --- a/doc/src/fix_langevin_drude.rst +++ b/doc/src/fix_langevin_drude.rst @@ -188,7 +188,7 @@ particles. *damp_com* is the characteristic time for reaching thermal equilibrium of the centers of mass. For example, a value of 100.0 means to relax the temperature of the centers of mass in a timespan of (roughly) 100 -time units (tau or fmsec or psec - see the :doc:`units ` +time units (tau or fs or ps - see the :doc:`units ` command). *damp_drude* is the characteristic time for reaching thermal equilibrium of the dipoles. It is typically a few timesteps. diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst index b97b029b9d..b1ea27e872 100644 --- a/doc/src/fix_meso_move.rst +++ b/doc/src/fix_meso_move.rst @@ -196,7 +196,7 @@ The *units* keyword determines the meaning of the distance units used to define the *linear* velocity and *wiggle* amplitude and *rotate* origin. This setting is ignored for the *variable* style. A *box* value selects standard units as defined by the :doc:`units ` -command, e.g. velocity in Angstroms/fmsec and amplitude and position +command, e.g. velocity in Angstroms/fs and amplitude and position in Angstroms for units = real. A *lattice* value means the velocity units are in lattice spacings per time and the amplitude and position are in lattice spacings. The :doc:`lattice ` command must have diff --git a/doc/src/fix_move.rst b/doc/src/fix_move.rst index e9ebbd726b..84f7dbe965 100644 --- a/doc/src/fix_move.rst +++ b/doc/src/fix_move.rst @@ -193,7 +193,7 @@ The *units* keyword determines the meaning of the distance units used to define the *linear* velocity and *wiggle* amplitude and *rotate* origin. This setting is ignored for the *variable* style. A *box* value selects standard units as defined by the :doc:`units ` -command, e.g. velocity in Angstroms/fmsec and amplitude and position +command, e.g. velocity in Angstroms/fs and amplitude and position in Angstroms for units = real. A *lattice* value means the velocity units are in lattice spacings per time and the amplitude and position are in lattice spacings. The :doc:`lattice ` command must have diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst old mode 100644 new mode 100755 index 6927b47fcb..9b73a8b4ed --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -46,7 +46,7 @@ Syntax .. parsed-literal:: - keyword = *temp* or *iso* or *aniso* or *tri* or *x* or *y* or *z* or *xy* or *yz* or *xz* or *couple* or *tchain* or *pchain* or *mtk* or *tloop* or *ploop* or *nreset* or *drag* or *dilate* or *scalexy* or *scaleyz* or *scalexz* or *flip* or *fixedpoint* or *update* + keyword = *temp* or *iso* or *aniso* or *tri* or *x* or *y* or *z* or *xy* or *yz* or *xz* or *couple* or *tchain* or *pchain* or *mtk* or *tloop* or *ploop* or *nreset* or *drag* or *ptemp* or *dilate* or *scalexy* or *scaleyz* or *scalexz* or *flip* or *fixedpoint* or *update* *temp* values = Tstart Tstop Tdamp Tstart,Tstop = external temperature at start/end of run Tdamp = temperature damping parameter (time units) @@ -69,6 +69,8 @@ Syntax *nreset* value = reset reference cell every this many timesteps *drag* value = Df Df = drag factor added to barostat/thermostat (0.0 = no drag) + *ptemp* value = Ttarget + Ttarget = target temperature for barostat *dilate* value = dilate-group-ID dilate-group-ID = only dilate atoms in this group due to barostat volume changes *scalexy* value = *yes* or *no* = scale xy with ly @@ -137,8 +139,8 @@ description below. The desired temperature at each timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 10.0 means to relax -the temperature in a timespan of (roughly) 10 time units (e.g. tau or -fmsec or psec - see the :doc:`units ` command). The atoms in the +the temperature in a timespan of (roughly) 10 time units (e.g. :math:`\tau` +or fs or ps - see the :doc:`units ` command). The atoms in the fix group are the only ones whose velocities and positions are updated by the velocity/position update portion of the integration. @@ -195,8 +197,8 @@ simulation box must be triclinic, even if its initial tilt factors are For all barostat keywords, the *Pdamp* parameter operates like the *Tdamp* parameter, determining the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in -a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the :doc:`units ` command). +a timespan of (roughly) 10 time units (e.g. :math:`\tau` or fs or ps +- see the :doc:`units ` command). .. note:: @@ -208,6 +210,28 @@ the :doc:`units ` command). time units, and that timesteps are NOT the same as time units for most :doc:`units ` settings. +The relaxation rate of the barostat is set by its inertia :math:`W`: + +.. math:: + + W = (N + 1) k T_{\rm target} P_{\rm damp}^2 + +where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant, +and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) `. +If a thermostat is defined, :math:`T_{\rm target}` is the target temperature +of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}` +is set to the current temperature of the system when the barostat is initialized. +If this temperature is too low the simulation will quit with an error. +Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to +a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature +of exactly zero. + +If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be +manually specified using the *Ptemp* parameter. This may be useful if the +barostat is initialized when the current temperature does not reflect the +steady state temperature of the system. This keyword may also be useful in +athermal simulations where the temperature is not well defined. + Regardless of what atoms are in the fix group (the only atoms which are time integrated), a global pressure or stress tensor is computed for all atoms. Similarly, when the size of the simulation box is diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 5e0188c574..14ad1e7715 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -103,8 +103,8 @@ description below. The desired temperature at each timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 10.0 means to relax -the temperature in a timespan of (roughly) 10 time units (e.g. tau or -fmsec or psec - see the :doc:`units ` command). The atoms in the +the temperature in a timespan of (roughly) 10 time units (e.g. :math:`\tau` +or fs or ps - see the :doc:`units ` command). The atoms in the fix group are the only ones whose velocities and positions are updated by the velocity/position update portion of the integration. @@ -154,8 +154,8 @@ simulation box must be triclinic, even if its initial tilt factors are For all barostat keywords, the *Pdamp* parameter operates like the *Tdamp* parameter, determining the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in -a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the :doc:`units ` command). +a timespan of (roughly) 10 time units (e.g. :math:`\tau` or fs or ps +- see the :doc:`units ` command). .. note:: diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst index 88d15b9e17..5322d5bbb3 100644 --- a/doc/src/fix_nve_dotc_langevin.rst +++ b/doc/src/fix_nve_dotc_langevin.rst @@ -94,7 +94,7 @@ corresponds to T = 300 K. The *damp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 0.03 means to relax the temperature in a timespan of (roughly) 0.03 time -units tau (see the :doc:`units ` command). +units :math:`\tau` (see the :doc:`units ` command). The damp factor can be thought of as inversely related to the viscosity of the solvent, i.e. a small relaxation time implies a high-viscosity solvent and vice versa. See the discussion about gamma diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst index 8fdcc79ace..ca5ba83108 100644 --- a/doc/src/fix_orient.rst +++ b/doc/src/fix_orient.rst @@ -6,6 +6,9 @@ fix orient/fcc command fix orient/bcc command ====================== +Syntax +"""""" + .. parsed-literal:: fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1 diff --git a/doc/src/fix_orient_eco.rst b/doc/src/fix_orient_eco.rst new file mode 100644 index 0000000000..ac324adf78 --- /dev/null +++ b/doc/src/fix_orient_eco.rst @@ -0,0 +1,154 @@ +.. index:: fix orient/eco + +fix orient/eco command +====================== + + +.. parsed-literal:: + + fix ID group-ID orient/eco u0 eta cutoff orientationsFile + + +* ID, group-ID are documented in fix command +* u0 = energy added to each atom (energy units) +* eta = cutoff value (usually 0.25) +* cutoff = cutoff radius for orientation parameter calculation +* orientationsFile = file that specifies orientation of each grain + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix gb all orient/eco 0.08 0.25 3.524 sigma5.ori + + +Description +""""""""""" + +The fix applies a synthetic driving force to a grain boundary which can +be used for the investigation of grain boundary motion. The affiliation +of atoms to either of the two grains forming the grain boundary is +determined from an orientation-dependent order parameter as described +in :ref:`(Ulomek) `. The potential energy of atoms is either increased by an amount +of 0.5*\ *u0* or -0.5*\ *u0* according to the orientation of the surrounding +crystal. This creates a potential energy gradient which pushes atoms near +the grain boundary to orient according to the energetically favorable +grain orientation. This fix is designed for applications in bicrystal system +with one grain boundary and open ends, or two opposite grain boundaries in +a periodic system. In either case, the entire system can experience a +displacement during the simulation which needs to be accounted for in the +evaluation of the grain boundary velocity. While the basic method is +described in :ref:`(Ulomek) `, the implementation follows the efficient +implementation from :ref:`(Schratt & Mohles) `. The synthetic potential energy added to an +atom j is given by the following formulas + +.. math:: + + w(|\vec{r}_{jk}|) = w_{jk} & = \left\{\begin{array}{lc} \frac{|\vec{r}_{jk}|^{4}}{r_{\mathrm{cut}}^{4}} + -2\frac{|\vec{r}_{jk}|^{2}}{r_{\mathrm{cut}}^{2}}+1, & |\vec{r}_{jk}|` +and :ref:`(Schratt & Mohles) `. + +The force on each atom is the negative gradient of the synthetic potential energy. It +depends on the surrounding of this atom. An atom far from the grain boundary does not +experience a synthetic force as its surrounding is that of an oriented single crystal +and thermal fluctuations are masked by the parameter *eta*\ . Near the grain boundary +however, the gradient is nonzero and synthetic force terms are computed. +The orientationsFile specifies the perfect oriented crystal basis vectors for the +two adjoining crystals. The first three lines (line=row vector) for the energetically penalized and the +last three lines for the energetically favored grain assuming *u0* is positive. For +negative *u0*, this is reversed. With the *cutoff* parameter, the size of the region around +each atom which is used in the order parameter computation is defined. The cutoff must be +smaller than the interaction range of the MD potential. It should at +least include the nearest neighbor shell. For high temperatures or low angle +grain boundaries, it might be beneficial to increase the cutoff in order to get a more +precise identification of the atoms surrounding. However, computation time will +increase as more atoms are considered in the order parameter and force computation. +It is also worth noting that the cutoff radius must not exceed the communication +distance for ghost atoms in LAMMPS. With orientationsFile, the +6 oriented crystal basis vectors is specified. Each line of the input file +contains the three components of a primitive lattice vector oriented according to +the grain orientation in the simulation box. The first (last) three lines correspond +to the primitive lattice vectors of the first (second) grain. An example for +a :math:`\Sigma\langle001\rangle` mis-orientation is given at the end. + +If no synthetic energy difference between the grains is created, :math:`u0=0`, the +force computation is omitted. In this case, still, the order parameter of the +driving force is computed and can be used to track the grain boundary motion throughout the +simulation. + + + +**Restart, fix_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc: `binary restart files `. + +The :doc:`fix_modify ` *energy* option is supported by this fix to +add the potential energy of atom interactions with the grain boundary +driving force to the system's potential energy as part of thermodynamic output. +The total sum of added synthetic potential energy is computed and can be accessed +by various output options. The order parameter as well as the thermally masked +output parameter are stored in per-atom arrays and can also be accessed by various +:doc:`output commands `. + +No parameter of this fix can be used with the start/stop keywords of the run command. This fix is +not invoked during energy minimization. + + + +Restrictions +"""""""""""" + +This fix is part of the USER-MISC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` doc page for more info. + + + +Related commands +"""""""""""""""" + +:doc:`fix_modify ` + +:doc:`fix_orient ` + +**Default:** none + +---------- + +.. _Ulomek: + +**(Ulomek)** Ulomek, Brien, Foiles, Mohles, Modelling Simul. Mater. Sci. Eng. 23 (2015) 025007 + +.. _Schratt: + +**(Schratt & Mohles)** Schratt, Mohles. Comp. Mat. Sci. 182 (2020) 109774 + +---------- + + +For illustration purposes, here is an example file that specifies a +:math:`\Sigma=5 \langle 001 \rangle` tilt grain boundary. This is for a lattice constant of 3.52 Angstrom: + +.. parsed-literal:: + + sigma5.ori: + + 1.671685 0.557228 1.76212 + 0.557228 -1.671685 1.76212 + 2.228913 -1.114456 0.00000 + 0.557228 1.671685 1.76212 + 1.671685 -0.557228 1.76212 + 2.228913 1.114456 0.00000 + + diff --git a/doc/src/fix_poems.rst b/doc/src/fix_poems.rst index 1be7a90419..f9a0e72b3d 100644 --- a/doc/src/fix_poems.rst +++ b/doc/src/fix_poems.rst @@ -3,7 +3,8 @@ fix poems command ================= -Syntax: +Syntax +"""""" .. parsed-literal:: diff --git a/doc/src/fix_press_berendsen.rst b/doc/src/fix_press_berendsen.rst index 215ef81b02..f1366e0449 100644 --- a/doc/src/fix_press_berendsen.rst +++ b/doc/src/fix_press_berendsen.rst @@ -90,7 +90,7 @@ although you have the option to change that dimension via the :doc:`fix deform < For all barostat keywords, the *Pdamp* parameter determines the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in a timespan of (roughly) 10 time units -(tau or fmsec or psec - see the :doc:`units ` command). +(tau or fs or ps - see the :doc:`units ` command). .. note:: diff --git a/doc/src/fix_rhok.rst b/doc/src/fix_rhok.rst index 089c96dd50..be4780c7d8 100644 --- a/doc/src/fix_rhok.rst +++ b/doc/src/fix_rhok.rst @@ -3,6 +3,9 @@ fix rhok command ================ +Syntax +"""""" + .. parsed-literal:: fix ID group-ID rhok nx ny nz K a diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst index 72ed56bab1..6fbd692f6a 100644 --- a/doc/src/fix_rigid.rst +++ b/doc/src/fix_rigid.rst @@ -429,8 +429,8 @@ that dimension via the :doc:`fix deform ` command. For all barostat keywords, the *Pdamp* parameter operates like the *Tdamp* parameter, determining the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in -a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the :doc:`units ` command). +a timespan of (roughly) 10 time units (e.g. :math:`\tau` or fs or ps +- see the :doc:`units ` command). Regardless of what atoms are in the fix group (the only atoms which are time integrated), a global pressure or stress tensor is computed @@ -514,7 +514,7 @@ desired temperature at each timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan -of (roughly) 100 time units (tau or fmsec or psec - see the +of (roughly) 100 time units (:math:`\tau` or fs or ps - see the :doc:`units ` command). The random # *seed* must be a positive integer. @@ -539,7 +539,7 @@ timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time -units (tau or fmsec or psec - see the :doc:`units ` command). +units (tau or fs or ps - see the :doc:`units ` command). Nose/Hoover chains are used in conjunction with this thermostat. The *tparam* keyword can optionally be used to change the chain settings diff --git a/doc/src/fix_temp_berendsen.rst b/doc/src/fix_temp_berendsen.rst index 4913efdf53..2774075827 100644 --- a/doc/src/fix_temp_berendsen.rst +++ b/doc/src/fix_temp_berendsen.rst @@ -45,7 +45,7 @@ The desired temperature at each timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan -of (roughly) 100 time units (tau or fmsec or psec - see the +of (roughly) 100 time units (tau or fs or ps - see the :doc:`units ` command). *Tstart* can be specified as an equal-style :doc:`variable `. diff --git a/doc/src/fix_temp_csvr.rst b/doc/src/fix_temp_csvr.rst index cd4e5dc88f..d8a8d3135a 100644 --- a/doc/src/fix_temp_csvr.rst +++ b/doc/src/fix_temp_csvr.rst @@ -59,7 +59,7 @@ The desired temperature at each timestep is a ramped value during the run from *Tstart* to *Tstop*\ . The *Tdamp* parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan -of (roughly) 100 time units (tau or fmsec or psec - see the +of (roughly) 100 time units (tau or fs or ps - see the :doc:`units ` command). *Tstart* can be specified as an equal-style :doc:`variable `. diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst index 8bf5439e0d..258e380842 100644 --- a/doc/src/fix_ti_spring.rst +++ b/doc/src/fix_ti_spring.rst @@ -88,7 +88,7 @@ time: \lambda(\tau) = \tau -where tau is the scaled time variable *t/t_s*. The option *2* performs +where :math:`\tau` is the scaled time variable *t/t_s*. The option *2* performs the lambda switching at a rate defined by the following switching function diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index daf3152c34..fb986fb73e 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -45,7 +45,7 @@ Syntax radius = cylinder radius (distance units) * zero or more keyword/value pairs may be appended to args -* keyword = *wiggle* or *shear* +* keyword = *wiggle* or *shear* or *contacts* .. parsed-literal:: @@ -56,6 +56,9 @@ Syntax *shear* values = dim vshear dim = *x* or *y* or *z* vshear = magnitude of shear velocity (velocity units) + *contacts* value = none + generate contact information for each particle + Examples """""""" @@ -68,6 +71,7 @@ Examples fix 3 all wall/gran/region granular hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping velocity region myBox fix 4 all wall/gran/region granular jkr 1e5 1500.0 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall region myCone fix 5 all wall/gran/region granular dmt 1e5 0.2 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall damping tsuji region myCone + fix 6 all wall/gran hooke 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0 contacts Description """"""""""" @@ -171,6 +175,7 @@ the clockwise direction for *vshear* > 0 or counter-clockwise for *vshear* < 0. In this case, *vshear* is the tangential velocity of the wall at whatever *radius* has been defined. + **Restart, fix_modify, output, run start/stop, minimize info:** This fix writes the shear friction state of atoms interacting with the @@ -181,11 +186,37 @@ 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. -None of the :doc:`fix_modify ` options are relevant to this -fix. No global or per-atom quantities are stored by this fix for -access by various :doc:`output commands `. 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 `. +If the :code:`contacts` option is used, this fix generates a per-atom array +with 8 columns as output, containing the contact information for owned +particles (nlocal on each processor). All columns in this per-atom array will +be zero if no contact has occurred. The values of these columns are listed in +the following table: + ++-------+----------------------------------------------------+----------------+ +| Index | Value | Units | ++=======+====================================================+================+ +| 1 | 1.0 if particle is in contact with wall, | | +| | 0.0 otherwise | | ++-------+----------------------------------------------------+----------------+ +| 2 | Force :math:`f_x` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 3 | Force :math:`f_y` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 4 | Force :math:`f_z` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 5 | :math:`\Delta x` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 6 | :math:`\Delta y` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 7 | :math:`\Delta z` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 8 | Radius :math:`r` of atom | distance units | ++-------+----------------------------------------------------+----------------+ + +None of the :doc:`fix_modify ` options are relevant to this fix. +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 """""""""""" diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 620baa0942..ecf850f11e 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -8,7 +8,7 @@ Syntax .. parsed-literal:: - fix ID group-ID wall/gran/region fstyle fstyle_params wallstyle regionID + fix ID group-ID wall/gran/region fstyle fstyle_params wallstyle regionID keyword values ... * ID, group-ID are documented in :doc:`fix ` command * wall/region = style name of this fix command @@ -36,6 +36,12 @@ Syntax * wallstyle = region (see :doc:`fix wall/gran ` for options for other kinds of walls) * region-ID = region whose boundary will act as wall +* keyword = *contacts* + + .. parsed-literal:: + + *contacts* value = none + generate contact information for each particle Examples """""""" @@ -46,6 +52,7 @@ Examples fix 3 all wall/gran/region granular hooke 1000.0 50.0 tangential linear_nohistory 1.0 0.4 damping velocity region myBox fix 4 all wall/gran/region granular jkr 1e5 1500.0 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall region myCone fix 5 all wall/gran/region granular dmt 1e5 0.2 0.3 10.0 tangential mindlin NULL 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall damping tsuji region myCone + fix wall all wall/gran/region hooke/history 1000.0 200.0 200.0 100.0 0.5 1 region myCone contacts Description """"""""""" @@ -215,11 +222,37 @@ uninterrupted fashion. use the same fix ID for fix wall/gran/region, but assign it a region with a different region ID. -None of the :doc:`fix_modify ` options are relevant to this -fix. No global or per-atom quantities are stored by this fix for -access by various :doc:`output commands `. 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 `. +If the :code:`contacts` option is used, this fix generates a per-atom array +with 8 columns as output, containing the contact information for owned +particles (nlocal on each processor). All columns in this per-atom array will +be zero if no contact has occurred. The values of these columns are listed in +the following table: + ++-------+----------------------------------------------------+----------------+ +| Index | Value | Units | ++=======+====================================================+================+ +| 1 | 1.0 if particle is in contact with wall, | | +| | 0.0 otherwise | | ++-------+----------------------------------------------------+----------------+ +| 2 | Force :math:`f_x` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 3 | Force :math:`f_y` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 4 | Force :math:`f_z` exerted on the wall | force units | ++-------+----------------------------------------------------+----------------+ +| 5 | :math:`\Delta x` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 6 | :math:`\Delta y` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 7 | :math:`\Delta z` between wall surface and particle | distance units | ++-------+----------------------------------------------------+----------------+ +| 8 | Radius :math:`r` of atom | distance units | ++-------+----------------------------------------------------+----------------+ + +None of the :doc:`fix_modify ` options are relevant to this fix. +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 """""""""""" diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index afbe1b0043..afe3a8c381 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -145,16 +145,16 @@ parameters, see the :doc:`How-To ` discussion. The *fftbench* keyword applies only to PPPM. It is off by default. If this option is turned on, LAMMPS will perform a short FFT benchmark -computation and report its timings, and will thus finish a some seconds +computation and report its timings, and will thus finish some seconds later than it would if this option were off. ---------- The *force/disp/real* and *force/disp/kspace* keywords set the force -accuracy for the real and space computations for the dispersion part -of pppm/disp. As shown in :ref:`(Isele-Holder) `, optimal -performance and accuracy in the results is obtained when these values -are different. +accuracy for the real and reciprocal space computations for the dispersion +part of pppm/disp. As shown in :ref:`(Isele-Holder) `, +optimal performance and accuracy in the results is obtained when these +values are different. ---------- @@ -413,10 +413,10 @@ slab correction has also been extended to point dipole interactions ---------- The *force/disp/real* and *force/disp/kspace* keywords set the force -accuracy for the real and space computations for the dispersion part -of pppm/disp. As shown in :ref:`(Isele-Holder) `, optimal -performance and accuracy in the results is obtained when these values -are different. +accuracy for the real and reciprocal space computations for the dispersion +part of pppm/disp. As shown in :ref:`(Isele-Holder) `, +optimal performance and accuracy in the results is obtained when these +values are different. The *disp/auto* option controls whether the pppm/disp is allowed to generate PPPM parameters automatically. If set to *no*\ , parameters diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index 7384a4d54c..c93c694833 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -39,15 +39,9 @@ pair_style eam/alloy/opt command pair_style eam/cd command ========================= -pair_style eam/cd/omp command -============================= - pair_style eam/cd/old command ============================= -pair_style eam/cd/old/omp command -================================= - pair_style eam/fs command ========================= diff --git a/doc/src/pair_lubricate.rst b/doc/src/pair_lubricate.rst index 563b88920e..1d1d7fb94a 100644 --- a/doc/src/pair_lubricate.rst +++ b/doc/src/pair_lubricate.rst @@ -28,7 +28,9 @@ Syntax * flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions * flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms -**Examples:** (all assume radius = 1) +Examples +"""""""" +(all assume radius = 1) .. code-block:: LAMMPS diff --git a/doc/src/pair_lubricateU.rst b/doc/src/pair_lubricateU.rst index 5b485746c8..0bb124b91e 100644 --- a/doc/src/pair_lubricateU.rst +++ b/doc/src/pair_lubricateU.rst @@ -22,7 +22,9 @@ Syntax * flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions * flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms -**Examples:** (all assume radius = 1) +Examples +"""""""" +(all assume radius = 1) .. code-block:: LAMMPS diff --git a/doc/src/reset_ids.rst b/doc/src/reset_ids.rst index 13a374fc29..bc7ad31927 100644 --- a/doc/src/reset_ids.rst +++ b/doc/src/reset_ids.rst @@ -8,7 +8,14 @@ Syntax .. code-block:: LAMMPS - reset_ids + reset_ids keyword values ... + + * zero or more keyword/value pairs may be appended + * keyword = *sort* + +.. parsed-literal:: + + *sort* value = *yes* or *no* Examples """""""" @@ -16,6 +23,7 @@ Examples .. code-block:: LAMMPS reset_ids + reset_ids sort yes Description """"""""""" @@ -33,11 +41,32 @@ e.g. due to atoms moving outside a simulation box with fixed boundaries (see the "boundary command"), or due to evaporation (see the "fix evaporate" command). -Note that the resetting of IDs is not really a compression, where gaps -in atom IDs are removed by decrementing atom IDs that are larger. -Instead the IDs for all atoms are erased, and new IDs are assigned so -that the atoms owned by an individual processor have consecutive IDs, -as the :doc:`create_atoms ` command explains. +If the *sort* keyword is used with a setting of *yes*, then the +assignment of new atom IDs will be the same no matter how many +processors LAMMPS is running on. This is done by first doing a +spatial sort of all the atoms into bins and sorting them within each +bin. Because the set of bins is independent of the number of +processors, this enables a consistent assignment of new IDs to each +atom. + +This can be useful to do after using the "create_atoms" command and/or +"replicate" command. In general those commands do not guarantee +assignment of the same atom ID to the same physical atom when LAMMPS +is run on different numbers of processors. Enforcing consistent IDs +can be useful for debugging or comparing output from two different +runs. + +Note that the spatial sort requires communication of atom IDs and +coordinates between processors in an all-to-all manner. This is done +efficiently in LAMMPS, but it is more expensive than how atom IDs are +reset without sorting. + +Note that whether sorting or not, the resetting of IDs is not a +compression, where gaps in atom IDs are removed by decrementing atom +IDs that are larger. Instead the IDs for all atoms are erased, and +new IDs are assigned so that the atoms owned by an individual +processor have consecutive IDs, as the :doc:`create_atoms +` command explains. .. note:: @@ -59,4 +88,7 @@ Related commands :doc:`delete_atoms ` -**Default:** none +Default +""""""" + +By default, *sort* is no. diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index 474eab2b85..7bddb0efcd 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -150,8 +150,8 @@ timestep, angle interactions computed 4x, pair interactions computed The :doc:`timestep ` command sets the large timestep for the outermost rRESPA level. Thus if the 3 loop factors are "2 2 2" for -4-level rRESPA, and the outer timestep is set to 4.0 fmsec, then the -inner timestep would be 8x smaller or 0.5 fmsec. All other LAMMPS +4-level rRESPA, and the outer timestep is set to 4.0 fs, then the +inner timestep would be 8x smaller or 0.5 fs. All other LAMMPS commands that specify number of timesteps (e.g. :doc:`thermo ` for thermo output every N steps, :doc:`neigh_modify delay/every ` parameters, :doc:`dump ` every N steps, etc) refer to the outermost timesteps. @@ -213,10 +213,10 @@ With that caveat, a few rules-of-thumb may be useful in selecting simulations using the CHARMM or a similar all-atom force field, but the concepts are adaptable to other problems. Without SHAKE, bonds involving hydrogen atoms exhibit high-frequency vibrations and require -a timestep on the order of 0.5 fmsec in order to conserve energy. The +a timestep on the order of 0.5 fs in order to conserve energy. The relatively inexpensive force computations for the bonds, angles, -impropers, and dihedrals can be computed on this innermost 0.5 fmsec -step. The outermost timestep cannot be greater than 4.0 fmsec without +impropers, and dihedrals can be computed on this innermost 0.5 fs +step. The outermost timestep cannot be greater than 4.0 fs without risking energy drift. Smooth switching of forces between the levels of the rRESPA hierarchy is also necessary to avoid drift, and a 1-2 angstrom "healing distance" (the distance between the outer and inner @@ -230,14 +230,14 @@ simulations: run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4 With these settings, users can expect good energy conservation and -roughly a 2.5 fold speedup over the *verlet* style with a 0.5 fmsec +roughly a 2.5 fold speedup over the *verlet* style with a 0.5 fs timestep. If SHAKE is used with the *respa* style, time reversibility is lost, but substantially longer time steps can be achieved. For biomolecular simulations using the CHARMM or similar all-atom force field, bonds involving hydrogen atoms exhibit high frequency vibrations and require -a time step on the order of 0.5 fmsec in order to conserve energy. +a time step on the order of 0.5 fs in order to conserve energy. These high frequency modes also limit the outer time step sizes since the modes are coupled. It is therefore desirable to use SHAKE with respa in order to freeze out these high frequency motions and increase @@ -253,7 +253,7 @@ rRESPA: With these settings, users can expect good energy conservation and roughly a 1.5 fold speedup over the *verlet* style with SHAKE and a -2.0 fmsec timestep. +2.0 fs timestep. For non-biomolecular simulations, the *respa* style can be advantageous if there is a clear separation of time scales - fast and diff --git a/doc/src/special_bonds.rst b/doc/src/special_bonds.rst index d00467b3e8..35b870442b 100644 --- a/doc/src/special_bonds.rst +++ b/doc/src/special_bonds.rst @@ -28,7 +28,8 @@ Syntax *angle* value = *yes* or *no* *dihedral* value = *yes* or *no* -Examples: +Examples +"""""""" .. code-block:: LAMMPS diff --git a/doc/src/timestep.rst b/doc/src/timestep.rst index 7ee090740a..e512eed1b2 100644 --- a/doc/src/timestep.rst +++ b/doc/src/timestep.rst @@ -46,22 +46,22 @@ Related commands Default """"""" -+--------------------------------+------------+-----------------------+ -| choice of :doc:`units ` | time units | default timestep size | -+--------------------------------+------------+-----------------------+ -| lj | tau | 0.005 tau | -+--------------------------------+------------+-----------------------+ -| real | fmsec | 1.0 fmsec | -+--------------------------------+------------+-----------------------+ -| metal | psec | 0.001 psec | -+--------------------------------+------------+-----------------------+ -| si | sec | 1.0e-8 sec (10 nsec) | -+--------------------------------+------------+-----------------------+ -| cgs | sec | 1.0e-8 sec (10 nsec) | -+--------------------------------+------------+-----------------------+ -| electron | fmsec | 0.001 fmsec | -+--------------------------------+------------+-----------------------+ -| micro | usec | 2.0 usec | -+--------------------------------+------------+-----------------------+ -| nano | nsec | 0.00045 nsec | -+--------------------------------+------------+-----------------------+ ++--------------------------------+---------------+-----------------------+ +| choice of :doc:`units ` | time units | default timestep size | ++--------------------------------+---------------+-----------------------+ +| lj | :math:`\tau` | 0.005 :math:`\tau` | ++--------------------------------+---------------+-----------------------+ +| real | fs | 1.0 fs | ++--------------------------------+---------------+-----------------------+ +| metal | ps | 0.001 ps | ++--------------------------------+---------------+-----------------------+ +| si | s | 1.0e-8 s (10 ns) | ++--------------------------------+---------------+-----------------------+ +| cgs | s | 1.0e-8 s (10 ns) | ++--------------------------------+---------------+-----------------------+ +| electron | fs | 0.001 fs | ++--------------------------------+---------------+-----------------------+ +| micro | :math:`\mu`\ s| 2.0 :math:`\mu`\ s | ++--------------------------------+---------------+-----------------------+ +| nano | ns | 0.00045 ns | ++--------------------------------+---------------+-----------------------+ diff --git a/doc/src/units.rst b/doc/src/units.rst index 95792f7edf..65638b541a 100644 --- a/doc/src/units.rst +++ b/doc/src/units.rst @@ -203,7 +203,7 @@ For style *nano*\ , these are the units: The units command also sets the timestep size and neighbor skin distance to default values for each style: -* For style *lj* these are dt = 0.005 tau and skin = 0.3 sigma. +* For style *lj* these are dt = 0.005 :math:`\tau` and skin = 0.3 :math:`\sigma`. * For style *real* these are dt = 1.0 femtoseconds and skin = 2.0 Angstroms. * For style *metal* these are dt = 0.001 picoseconds and skin = 2.0 Angstroms. * For style *si* these are dt = 1.0e-8 seconds and skin = 0.001 meters. diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst index 59ce0a19f6..d8823d6b7e 100644 --- a/doc/src/velocity.rst +++ b/doc/src/velocity.rst @@ -225,8 +225,8 @@ body defined by the fix, as described above. The *units* keyword is used by *set* and *ramp*\ . If units = box, the velocities and coordinates specified in the velocity command are in the standard units described by the :doc:`units ` command -(e.g. Angstroms/fmsec for real units). If units = lattice, velocities -are in units of lattice spacings per time (e.g. spacings/fmsec) and +(e.g. Angstroms/fs for real units). If units = lattice, velocities +are in units of lattice spacings per time (e.g. spacings/fs) and coordinates are in lattice spacings. The :doc:`lattice ` command must have been previously used to define the lattice spacing. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 125b6769f4..addc74f618 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -136,6 +136,7 @@ atan atc AtC ATC +athermal athomps atm atomeye @@ -226,6 +227,7 @@ Bfrac bgq Bh Bialke +bicrystal Biersack bigbig bigint @@ -287,6 +289,7 @@ br Branduardi Branicio brennan +Brien Brilliantov Broadwell Broglie @@ -633,7 +636,6 @@ dipolar dir Direc dirname -disarmmd discoverable discretization discretized @@ -726,6 +728,7 @@ ebook ebt ec Ec +eco ecoul ecp Ecut @@ -950,7 +953,6 @@ fmackay fmag fmass fmm -fmsec fmx fmy fmz @@ -1834,6 +1836,7 @@ Modine mofff MOFFF Mohd +Mohles mol Mol molfile @@ -1999,6 +2002,7 @@ Neumann Nevent nevery Nevery +newfile Newns newtype Neyts @@ -2091,9 +2095,9 @@ Nroff nrun Ns Nsample -nsec Nskip Nspecies +ns nsq Nstart nstats @@ -2177,6 +2181,7 @@ optimizations orangered organometallic orientational +orientationsFile orientorder Orlikowski ornl @@ -2366,7 +2371,6 @@ ps Ps pscreen pscrozi -psec pseudodynamics pseudopotential Pstart @@ -2471,6 +2475,7 @@ rdc rdf RDideal rdx +reacter README realtime reamin @@ -2642,6 +2647,7 @@ Schimansky Schiotz Schlitter Schmid +Schratt Schoen Schotte Schulten @@ -3060,6 +3066,7 @@ ul ulb Uleft uloop +Ulomek ulsph uMech umin diff --git a/examples/USER/misc/orient_eco/Ni_u3.eam b/examples/USER/misc/orient_eco/Ni_u3.eam new file mode 120000 index 0000000000..0abe5fb328 --- /dev/null +++ b/examples/USER/misc/orient_eco/Ni_u3.eam @@ -0,0 +1 @@ +../../../../potentials/Ni_u3.eam \ No newline at end of file diff --git a/examples/USER/misc/orient_eco/data.sigma5 b/examples/USER/misc/orient_eco/data.sigma5 new file mode 100644 index 0000000000..2aa304ac31 --- /dev/null +++ b/examples/USER/misc/orient_eco/data.sigma5 @@ -0,0 +1,25615 @@ +LAMMPS data file via write_data, 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8.2286272380865626e+01 1.5750000086656215e+01 0 0 0 +23021 1 8.1049144274131692e+01 8.3943699680097609e+01 1.1250878628743521e-07 0 0 0 +25581 1 8.1049144316132640e+01 8.3943699747920121e+01 1.4000000063174259e+01 0 0 0 +25583 1 8.2732308667452955e+01 8.3380429672685338e+01 1.5750000124124760e+01 0 0 0 +25586 1 8.6710921521604078e+01 8.3921051396787874e+01 1.4000000052690027e+01 0 0 0 +23026 1 8.6710921668422444e+01 8.3921051293660213e+01 1.7499999930822938e+01 0 0 -1 +25587 1 8.6132426912225000e+01 8.2277123317738358e+01 1.5749999992671977e+01 0 0 0 +25588 1 8.4964194498519561e+01 8.4470341289043944e+01 1.5750000109438290e+01 0 0 0 +25591 1 8.8549510791328458e+01 8.3375106157004424e+01 1.5749999857383237e+01 0 0 0 +25433 1 4.6258347297524224e+01 8.6324795170780988e+01 1.4000000044782240e+01 0 0 0 +25438 1 4.7941863307015346e+01 8.5763318944924094e+01 1.5750000016812118e+01 0 0 0 +25486 1 4.6819519370380661e+01 8.7982298472403798e+01 1.5750000066398826e+01 0 0 0 +25487 1 4.8503035386081699e+01 8.7420822192366941e+01 1.4000000023906802e+01 0 0 0 +25488 1 5.0186551438468321e+01 8.6859345834835509e+01 1.5749999965127978e+01 0 0 0 +21764 1 5.0747723429714640e+01 8.8516849002640015e+01 1.3999999971984401e+01 0 -1 0 +22930 1 5.4114755579934162e+01 8.7393896459690097e+01 1.7499999976870178e+01 0 0 -1 +25489 1 5.1870067545139918e+01 8.6297869558683630e+01 1.3999999984604971e+01 0 0 0 +25490 1 5.4114755706875890e+01 8.7393896479420306e+01 1.3999999986346856e+01 0 0 0 +25491 1 5.3553583718817777e+01 8.5736393279129445e+01 1.5749999958824327e+01 0 0 0 +25492 1 5.2431239497557520e+01 8.7955372674298758e+01 1.5749999945615459e+01 0 0 0 +25496 1 5.5798271790798687e+01 8.6832420202329359e+01 1.5750000003406218e+01 0 0 0 +22976 1 5.9726475862597404e+01 8.7366970738650593e+01 1.1318474335553219e-07 0 0 0 +25500 1 5.9165303992489861e+01 8.5709467648471502e+01 1.5750000096470911e+01 0 0 0 +25535 1 5.8042959835717987e+01 8.7928447079837994e+01 1.5750000094387238e+01 0 0 0 +25536 1 5.9726475959825123e+01 8.7366970765500724e+01 1.4000000072706667e+01 0 0 0 +25537 1 6.1409991953304505e+01 8.6805494349285269e+01 1.5750000096543440e+01 0 0 0 +25541 1 6.3654679947968994e+01 8.7901521069534184e+01 1.5750000033361832e+01 0 0 0 +25539 1 6.5338196131285343e+01 8.7340044625716331e+01 1.3999999999865596e+01 0 0 0 +25540 1 6.4777024149347355e+01 8.5682541580851279e+01 1.5749999992525726e+01 0 0 0 +25545 1 6.7021712536142175e+01 8.6778568205116073e+01 1.5749999962684962e+01 0 0 0 +22979 1 6.5338196162585234e+01 8.7340044627542582e+01 1.7499999978108907e+01 0 0 -1 diff --git a/examples/USER/misc/orient_eco/in.orient_eco b/examples/USER/misc/orient_eco/in.orient_eco new file mode 100644 index 0000000000..65f0d4ce8b --- /dev/null +++ b/examples/USER/misc/orient_eco/in.orient_eco @@ -0,0 +1,20 @@ + +units metal +atom_style atomic +read_data data.sigma5 + +pair_style eam +pair_coeff * * Ni_u3.eam +timestep 0.001 + +fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 +fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori + +thermo 100 +thermo_style custom step temp etotal press vol f_eco +velocity all create 750 18527782 + +#dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] +#dump_modify save sort id + +run 1000 diff --git a/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 new file mode 100644 index 0000000000..9c5e011a94 --- /dev/null +++ b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +read_data data.sigma5 + orthogonal box = (-90.27200752837744 -4.427188724235731e-07 0.0) to (90.27200752837744 88.54377448471462 17.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 25600 atoms + read_data CPU = 0.020 secs + +pair_style eam +pair_coeff * * Ni_u3.eam +Reading potential file Ni_u3.eam with DATE: 2007-06-11 +timestep 0.001 + +fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 +fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori + +thermo 100 +thermo_style custom step temp etotal press vol f_eco +velocity all create 750 18527782 + +#dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] +#dump_modify save sort id + +run 1000 + fix orient/eco: cutoff=3.6 norm_fac=30.012843706295556 neighbors=18 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 54 27 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix orient/eco, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.15 | 42.15 | 42.15 Mbytes +Step Temp TotEng Press Volume f_eco + 0 750 -111027.95 15148.458 279755.85 8.7507522e-10 + 100 422.2475 -110928.85 214.27204 285332.91 -1.0089186 + 200 388.79514 -110721.02 -481.9574 286443.13 -0.78446905 + 300 441.87285 -110478.56 -174.88288 286640.75 -1.1348357 + 400 486.71094 -110211.6 65.075638 287023.56 -1.495318 + 500 531.12815 -109923.33 97.309245 287552.73 -2.9498072 + 600 569.82126 -109622.61 -85.73157 288229.35 -4.2855812 + 700 615.84724 -109317.16 -52.508824 288799.86 -6.5214427 + 800 666.09015 -109018.62 38.120383 289305.37 -8.4745641 + 900 705.03939 -108738.66 263.39673 289867.87 -12.4514 + 1000 735.59866 -108500.52 242.46405 290353.65 -15.427653 +Loop time of 109.966 on 1 procs for 1000 steps with 25600 atoms + +Performance: 0.786 ns/day, 30.546 hours/ns, 9.094 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.002 | 27.002 | 27.002 | 0.0 | 24.55 +Neigh | 0.83228 | 0.83228 | 0.83228 | 0.0 | 0.76 +Comm | 0.12623 | 0.12623 | 0.12623 | 0.0 | 0.11 +Output | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.00 +Modify | 81.917 | 81.917 | 81.917 | 0.0 | 74.49 +Other | | 0.08839 | | | 0.08 + +Nlocal: 25600 ave 25600 max 25600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 28259 ave 28259 max 28259 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.59326e+06 ave 1.59326e+06 max 1.59326e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3.18651e+06 ave 3.18651e+06 max 3.18651e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3186510 +Ave neighs/atom = 124.473 +Neighbor list builds = 10 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:50 diff --git a/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 new file mode 100644 index 0000000000..2aa8468231 --- /dev/null +++ b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task + +units metal +atom_style atomic +read_data data.sigma5 + orthogonal box = (-90.27200752837744 -4.427188724235731e-07 0.0) to (90.27200752837744 88.54377448471462 17.5) + 4 by 1 by 1 MPI processor grid + reading atoms ... + 25600 atoms + read_data CPU = 0.025 secs + +pair_style eam +pair_coeff * * Ni_u3.eam +Reading potential file Ni_u3.eam with DATE: 2007-06-11 +timestep 0.001 + +fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 +fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori + +thermo 100 +thermo_style custom step temp etotal press vol f_eco +velocity all create 750 18527782 + +#dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] +#dump_modify save sort id + +run 1000 + fix orient/eco: cutoff=3.6 norm_fac=30.012843706295556 neighbors=18 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 54 27 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) fix orient/eco, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.69 | 11.7 | 11.72 Mbytes +Step Temp TotEng Press Volume f_eco + 0 750 -111027.95 15148.458 279755.85 8.749339e-10 + 100 422.2475 -110928.85 214.27204 285332.91 -1.0089186 + 200 388.79514 -110721.02 -481.9574 286443.13 -0.78446905 + 300 441.87285 -110478.56 -174.88288 286640.75 -1.1348357 + 400 486.71094 -110211.6 65.075638 287023.56 -1.495318 + 500 531.12815 -109923.33 97.309245 287552.73 -2.9498072 + 600 569.82126 -109622.61 -85.73157 288229.35 -4.2855812 + 700 615.84724 -109317.16 -52.508824 288799.86 -6.5214427 + 800 666.09015 -109018.62 38.120383 289305.37 -8.4745641 + 900 705.03939 -108738.66 263.39673 289867.87 -12.4514 + 1000 735.59866 -108500.52 242.46405 290353.65 -15.427653 +Loop time of 29.6634 on 4 procs for 1000 steps with 25600 atoms + +Performance: 2.913 ns/day, 8.240 hours/ns, 33.712 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.0794 | 7.1053 | 7.1325 | 0.7 | 23.95 +Neigh | 0.20947 | 0.21088 | 0.21231 | 0.2 | 0.71 +Comm | 0.15708 | 0.18471 | 0.22338 | 6.7 | 0.62 +Output | 0.00032616 | 0.00064683 | 0.0015936 | 0.0 | 0.00 +Modify | 22.105 | 22.118 | 22.139 | 0.3 | 74.56 +Other | | 0.0437 | | | 0.15 + +Nlocal: 6400 ave 6421 max 6384 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 9872.5 ave 9892 max 9855 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 398314 ave 400737 max 395743 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +FullNghs: 796628 ave 801194 max 792566 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 3186510 +Ave neighs/atom = 124.473 +Neighbor list builds = 10 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:29 diff --git a/examples/USER/misc/orient_eco/sigma5.ori b/examples/USER/misc/orient_eco/sigma5.ori new file mode 100644 index 0000000000..6dd1220d16 --- /dev/null +++ b/examples/USER/misc/orient_eco/sigma5.ori @@ -0,0 +1,6 @@ +1.671685 0.557228 1.76212 +0.557228 -1.671685 1.76212 +2.228913 -1.114456 0.000000 +0.557228 1.671685 1.76212 +1.671685 -0.557228 1.76212 +2.228913 1.114456 0.000000 diff --git a/examples/hyper/log.2Jun2020.hyper.global.g++.4 b/examples/hyper/log.2Jun2020.hyper.global.g++.4 new file mode 100644 index 0000000000..5140d119fc --- /dev/null +++ b/examples/hyper/log.2Jun2020.hyper.global.g++.4 @@ -0,0 +1,1251 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task +# 3d EAM surface for global HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 500.0 +variable Vmax index 0.5 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable cutevent index 1.1 +variable steps index 100000 +variable nevent index 1000 +variable zoom index 1.8 +variable seed index 826626413 +variable tol index 1.0e-15 + +units metal +atom_style atomic +atom_modify map array +boundary p p p + +lattice fcc 3.92 +Lattice spacing in x,y,z = 3.92 3.92 3.92 +region box block 0 6 0 6 0 4 +create_box 3 box +Created orthogonal box = (0.0 0.0 0.0) to (23.52 23.52 15.68) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 576 atoms + create_atoms CPU = 0.000 seconds + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f + orthogonal box = (0.0 0.0 -0.392) to (23.52 23.52 19.6) +WARNING: Reset image flags for non-periodic boundary (src/domain.cpp:1909) +create_atoms 2 single 3.5 3.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds + +# define frozen substrate and mobile atoms + +group adatom type 2 +1 atoms in group adatom +region base block INF INF INF INF 0 1.8 +set region base type 3 + 288 settings made for typegroup base type 3 +288 atoms in group base +group mobile type 1 2 +289 atoms in group mobile + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 500.0 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 500.0 1.0 826626413 zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +# thermal equilibration + +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 6.07583 + binsize = 3.03792, bins = 8 8 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.328 | 3.328 | 3.328 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -3213.9136 0 -3213.9136 -51843.125 + 100 223.70164 -3209.0653 0 -3200.7375 -26575.84 + 200 345.18355 -3206.1371 0 -3193.2869 -42327.268 + 300 411.05681 -3203.8465 0 -3188.5442 -32455.226 + 400 446.05938 -3202.2976 0 -3185.6922 -35377.683 + 500 435.52439 -3200.2131 0 -3183.9999 -31477.028 + 600 474.70282 -3199.4049 0 -3181.7332 -34761.287 + 700 492.00191 -3201.1592 0 -3182.8435 -33036.989 + 800 440.88631 -3198.37 0 -3181.9572 -34669.762 + 900 475.14414 -3198.5845 0 -3180.8964 -31191.883 + 1000 476.87852 -3197.3442 0 -3179.5914 -33731.074 +Loop time of 0.195228 on 4 procs for 1000 steps with 577 atoms + +Performance: 2212.801 ns/day, 0.011 hours/ns, 5122.224 timesteps/s +90.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14588 | 0.14716 | 0.14992 | 0.4 | 75.38 +Neigh | 0.009866 | 0.0099873 | 0.010199 | 0.1 | 5.12 +Comm | 0.022859 | 0.024568 | 0.027702 | 1.2 | 12.58 +Output | 0.00011969 | 0.0004012 | 0.0012434 | 0.0 | 0.21 +Modify | 0.0075953 | 0.010694 | 0.013921 | 2.6 | 5.48 +Other | | 0.002417 | | | 1.24 + +Nlocal: 144.25 ave 147 max 141 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 527.5 ave 533 max 523 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 3477.25 ave 3585 max 3399 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 13909 +Ave neighs/atom = 24.1057 +Neighbor list builds = 91 +Dangerous builds = 0 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} +compute event all event/displace 1.1 + +# hyper/global + +fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 ${qfactor} ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 0.3 ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 0.3 0.5 ${Tequil} +fix HG mobile hyper/global 3.2 0.3 0.5 500.0 + +# thermo output + +thermo_style custom step temp pe f_HG f_HG[*] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:709) + +thermo_modify lost ignore +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +thermo ${nevent} +thermo 1000 + +# dump output options + +region substrate block INF INF INF INF 1.8 3.8 +region adatoms block INF INF INF INF 3.8 INF +variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) + +dump 1 all image 1000000 global.*.jpg v_acolor type zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump 1 all image 1000000 global.*.jpg v_acolor type zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min 1.0e-15 ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min 1.0e-15 1.0e-15 1000 1000 dump 1 +WARNING: Resetting reneighboring criteria during hyper (src/REPLICA/hyper.cpp:131) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 6.07583 + binsize = 3.03792, bins = 8 8 7 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix hyper/global, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.015 | 6.015 | 6.015 Mbytes +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 0 476.87852 -3197.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 + 53 476.87852 -3217.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 +Loop time of 0.016781 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 0 476.87852 -3197.3442 0.33187212 2213.7063 0.17396269 129 131 5.9965398 0 0 0 3.3552688 0 0 0 + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 +Loop time of 0.145301 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 + 1059 487.34979 -3217.9192 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.15580737 0 0 3.9974111 6134.6092 0 0 +Loop time of 0.0201806 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 +Loop time of 0.147897 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 + 2058 522.93873 -3217.9192 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.15986395 0 0 4.0370436 10213.644 0 0 +Loop time of 0.0195917 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 +Loop time of 0.147192 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 + 3061 485.3853 -3217.9192 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.14211042 0 0 4.0370436 13331.739 0 0 +Loop time of 0.0219681 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 +Loop time of 0.146592 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 + 4057 518.88739 -3217.9192 0 1 0.33014438 548 555 5.9965398 0.16909046 0 0 4.0370436 14346.606 0 0 +Loop time of 0.0203461 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 +Loop time of 0.146422 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 + 5052 514.60377 -3217.9192 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.20229612 0 0 4.0370436 15492.612 0 0 +Loop time of 0.0185522 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 +Loop time of 0.152313 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 + 6059 506.58554 -3217.9192 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19343126 0 0 4.0370436 19375.801 0 0 +Loop time of 0.0202745 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 +Loop time of 0.146604 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 + 7061 501.46891 -3217.9192 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19558136 0 0 4.0370436 20874.431 0 0 +Loop time of 0.0208374 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 +Loop time of 0.14606 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 + 8060 554.51151 -3217.9192 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.18970223 0 0 4.0370436 23877.855 0 0 +Loop time of 0.0208338 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 +Loop time of 0.146869 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 + 9058 463.4842 -3217.9192 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19629057 0 0 4.0370436 25828.393 0 0 +Loop time of 0.020185 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 +Loop time of 0.145414 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 + 10054 522.84322 -3217.9192 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.19285856 0 0 4.0593269 33904.005 0 0 +Loop time of 0.0188997 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 +Loop time of 0.147122 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 + 11052 496.84666 -3217.9192 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18186754 0 0 4.0593269 42381.675 0 0 +Loop time of 0.01815 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 +Loop time of 0.149886 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 + 12062 505.35386 -3217.9192 0 1 0.3380327 543 544 5.9965398 0.18355165 0 0 4.0593269 45849.92 0 0 +Loop time of 0.021822 on 4 procs for 62 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 +Loop time of 0.149809 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 + 13059 480.8416 -3217.9192 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18676775 0 0 4.0593269 47530.263 0 0 +Loop time of 0.0209084 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 +Loop time of 0.145794 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 + 14055 500.22368 -3217.9192 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18712202 0 0 4.0593269 53252.052 0 0 +Loop time of 0.0188122 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 +Loop time of 0.147841 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 + 15057 538.71132 -3217.9192 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18516305 0 0 4.0593269 57737.583 0 0 +Loop time of 0.0198176 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 +Loop time of 0.146735 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 + 16055 543.33859 -3217.9192 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.18050452 0 0 4.0593269 63865.395 0 0 +Loop time of 0.0192626 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 + 17000 490.07066 -3199.3253 0 1 0.5532913 542 548 5.9965398 0.18670588 0.00011764706 0 4.3314109 65817.26 0 0 +Loop time of 0.149352 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 17000 490.07066 -3199.3253 0 1 0.5532913 542 548 5.9965398 0.18670588 0.00011764706 0 4.3314109 65817.26 0 0 + 17062 490.07066 -3217.9192 0 1 0.5532913 542 548 5.9965398 0.18602743 0.00011721955 0 4.3314109 65817.26 0 0 +Loop time of 0.0210718 on 4 procs for 62 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 17000 490.07066 -3199.3253 0 1 0.37750286 546 577 5.9965398 0.18670588 0.00011764706 2.3326658 4.3314109 65817.26 1 2 + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 +Loop time of 0.1473 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 + 18054 505.37149 -3217.9192 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.19790628 0.00011077877 2.3326658 4.3314109 66073.732 1 2 +Loop time of 0.0193232 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 +Loop time of 0.151556 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 + 19051 503.43264 -3217.9192 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20140675 0.00010498137 2.3326658 4.3314109 67732.221 1 2 +Loop time of 0.0205157 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 +Loop time of 0.156098 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 + 20053 559.61766 -3217.9192 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.19847404 9.97357e-05 2.3326658 4.3314109 69744.058 1 2 +Loop time of 0.0182987 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 +Loop time of 0.154307 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 + 21058 503.72669 -3217.9192 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20063634 9.4975781e-05 2.3326658 4.3314109 71770.464 1 2 +Loop time of 0.0207435 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 +Loop time of 0.157122 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 + 22058 486.98754 -3217.9192 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19630066 9.0670052e-05 2.3326658 4.3314109 75656.753 1 2 +Loop time of 0.0203064 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 +Loop time of 0.174749 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 + 23061 511.33335 -3217.9192 0 1 0.30898744 559 552 5.9965398 0.19183904 8.6726508e-05 2.3326658 4.3314109 82685.638 1 2 +Loop time of 0.0211805 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 +Loop time of 0.153472 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 + 24058 439.83658 -3217.9192 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19336603 8.313243e-05 2.3326658 4.3314109 86916.692 1 2 +Loop time of 0.020292 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 +Loop time of 0.148144 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 + 25059 482.02958 -3217.9192 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20475677 7.9811645e-05 2.3326658 4.3314109 87784.27 1 2 +Loop time of 0.0205369 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 +Loop time of 0.14674 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 + 26053 486.52764 -3217.9192 0.116385 14.89731 0.262775 397 400 5.9965398 0.20719303 7.6766591e-05 2.3326658 4.3314109 91753.377 1 2 +Loop time of 0.0185652 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 +Loop time of 0.14728 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 + 27056 491.56858 -3217.9192 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20812389 7.3920757e-05 2.3326658 4.3314109 94297.122 1 2 +Loop time of 0.0191085 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 +Loop time of 0.146811 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 + 28060 519.4954 -3217.9192 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21375624 7.1275837e-05 2.3326658 4.3314109 94378.053 1 2 +Loop time of 0.0211228 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 +Loop time of 0.149433 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 + 29053 454.14475 -3217.9192 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.21963308 6.8839707e-05 2.3326658 4.3314109 95605.534 1 2 +Loop time of 0.0191249 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 +Loop time of 0.145204 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 + 30057 463.0948 -3217.9192 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21452573 6.654024e-05 2.3326658 4.3314109 104759.4 1 2 +Loop time of 0.0197849 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 +Loop time of 0.149046 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 + 31053 470.20997 -3217.9192 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21086529 0.00022542105 2.3326658 4.3314109 107768.77 1 2 +Loop time of 0.0194628 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 +Loop time of 0.146647 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 + 32053 467.3025 -3217.9192 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20781206 0.00021838829 2.3326658 4.3314109 112711.61 1 2 +Loop time of 0.0189477 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 +Loop time of 0.14777 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 + 33052 492.40434 -3217.9192 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20504054 0.00021178749 2.3326658 4.3314109 118244.09 1 2 +Loop time of 0.0184236 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 +Loop time of 0.147566 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 + 34053 486.83952 -3217.9192 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20741198 0.00020556192 2.3326658 4.3314109 121750.06 1 2 +Loop time of 0.0189959 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 +Loop time of 0.150541 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 + 35053 541.61221 -3217.9192 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20420506 0.0001996976 2.3326658 4.3314109 125636.89 1 2 +Loop time of 0.018761 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 +Loop time of 0.152818 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 + 36054 495.57311 -3217.9192 0 1 0.35521767 279 284 5.9965398 0.20189161 0.00019415321 2.3326658 4.3314109 129998.42 1 2 +Loop time of 0.0188267 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 +Loop time of 0.146616 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 + 37059 526.07108 -3217.9192 0 1 0.31298637 415 420 5.9965398 0.19862921 0.00018888799 2.3326658 4.3314109 138599.17 1 2 +Loop time of 0.020471 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 +Loop time of 0.147942 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 + 38054 546.57696 -3217.9192 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.19572187 0.00018394912 2.3326658 4.3314109 145249.68 1 2 +Loop time of 0.0191819 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 +Loop time of 0.147371 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 + 39052 499.91506 -3217.9192 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19276862 0.00017924818 2.3326658 4.3314109 147736.34 1 2 +Loop time of 0.0177755 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 +Loop time of 0.145757 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 + 40054 474.08403 -3217.9192 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.18934439 0.00017476407 2.3326658 4.3314109 154329.28 1 2 +Loop time of 0.0190914 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 +Loop time of 0.148949 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 + 41061 478.39587 -3217.9192 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18893841 0.00017047807 2.3326658 4.3314109 160000.98 1 2 +Loop time of 0.0214614 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 +Loop time of 0.147446 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 + 42059 514.00749 -3217.9192 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18885375 0.00016643287 2.3326658 4.3314109 161054.99 1 2 +Loop time of 0.020681 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 +Loop time of 0.145577 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 + 43057 539.25745 -3217.9192 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1899575 0.00016257519 2.3326658 4.3314109 165820.17 1 2 +Loop time of 0.0196458 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 + 44000 490.05902 -3198.6993 0 1 0.92846783 546 552 5.9965398 0.20618182 0.00015909091 2.3326658 5.5445865 165830.19 1 2 +Loop time of 0.149024 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 44000 490.05902 -3198.6993 0 1 0.92846783 546 552 5.9965398 0.20618182 0.00015909091 2.3326658 5.5445865 165830.19 1 2 + 44059 490.05902 -3217.9192 0 1 0.92846783 546 552 5.9965398 0.20590572 0.00015887787 2.3326658 5.5445865 165830.19 1 2 +Loop time of 0.0206496 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 44000 490.05902 -3198.6993 0.35638881 3910.5432 0.16077939 230 236 5.9965398 0.20618182 0.00015909091 2.332667 5.5445865 165830.19 2 4 + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 +Loop time of 0.147292 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 + 45054 483.33637 -3217.9192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20351134 0.00015536911 2.332667 5.5445865 171051.31 2 4 +Loop time of 0.0189967 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 +Loop time of 0.146994 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 + 46054 477.60275 -3217.9192 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20478134 0.00015199548 2.332667 5.5445865 173658.75 2 4 +Loop time of 0.0192491 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 +Loop time of 0.150082 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 + 47053 521.34153 -3217.9192 0 1 0.35188792 115 116 5.9965398 0.20670308 0.00014876841 2.332667 5.5445865 174765.77 2 4 +Loop time of 0.0192085 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 +Loop time of 0.147438 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 + 48060 541.31479 -3217.9192 0 1 0.33712983 563 256 5.9965398 0.20507699 0.00014565127 2.332667 5.5445865 182326.46 2 4 +Loop time of 0.0201835 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 +Loop time of 0.151182 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 + 49054 452.11261 -3217.9192 0 1 0.31483556 548 563 5.9965398 0.20650711 0.00014269988 2.332667 5.5445865 185690.59 2 4 +Loop time of 0.0202584 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 +Loop time of 0.146241 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 + 50063 467.29807 -3217.9192 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20610031 0.00029962248 2.332667 5.5445865 193139.54 2 4 +Loop time of 0.0221142 on 4 procs for 63 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 +Loop time of 0.14753 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 + 51051 501.62342 -3217.9192 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20647979 0.00029382382 2.332667 5.5445865 196921.52 2 4 +Loop time of 0.0181563 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 +Loop time of 0.146685 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 + 52052 530.03691 -3217.9192 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.2044494 0.00028817337 2.332667 5.5445865 201405.55 2 4 +Loop time of 0.0245662 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 +Loop time of 0.168646 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 + 53053 476.23675 -3217.9192 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20298569 0.00028273613 2.332667 5.5445865 206506.23 2 4 +Loop time of 0.0190916 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 +Loop time of 0.147166 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 + 54053 494.85478 -3217.9192 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20039591 0.00027750541 2.332667 5.5445865 213644.3 2 4 +Loop time of 0.0190244 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 +Loop time of 0.145777 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 + 55061 502.92342 -3217.9192 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.199506 0.00027242513 2.332667 5.5445865 215172.4 2 4 +Loop time of 0.021274 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 +Loop time of 0.149004 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 + 56055 521.1487 -3217.9192 0 1 0.31151142 428 547 5.9965398 0.19696726 0.00026759433 2.332667 5.5445865 220366.14 2 4 +Loop time of 0.019273 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 +Loop time of 0.146342 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 + 57056 481.95031 -3217.9192 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19564989 0.00026289961 2.332667 5.5445865 229464.45 2 4 +Loop time of 0.0195522 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 +Loop time of 0.149326 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 + 58058 525.04435 -3217.9192 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19585587 0.00025836233 2.332667 5.5445865 234898.73 2 4 +Loop time of 0.0206398 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 +Loop time of 0.14619 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 + 59052 481.80944 -3217.9192 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19542098 0.00025401341 2.332667 5.5445865 238986.94 2 4 +Loop time of 0.0187398 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 +Loop time of 0.148527 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 + 60053 486.86094 -3217.9192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19419513 0.00024977936 2.332667 5.5445865 242682.27 2 4 +Loop time of 0.0185421 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 +Loop time of 0.146228 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 + 61053 506.68298 -3217.9192 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19506003 0.00024568817 2.332667 5.5445865 245274.71 2 4 +Loop time of 0.0195987 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 +Loop time of 0.148492 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 + 62055 505.72288 -3217.9192 0 1 0.31500636 551 548 5.9965398 0.19632584 0.00024172105 2.332667 5.5445865 246486.72 2 4 +Loop time of 0.020478 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 +Loop time of 0.146232 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 + 63061 512.7617 -3217.9192 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.19780847 0.00023786492 2.332667 5.5445865 246977.1 2 4 +Loop time of 0.0210125 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 +Loop time of 0.155832 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 + 64053 486.25689 -3217.9192 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.19864799 0.0011084571 2.332667 5.5445865 249201.34 2 4 +Loop time of 0.0204544 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 +Loop time of 0.14987 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 + 65061 548.53783 -3217.9192 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19752233 0.0010912836 2.332667 5.5445865 254327.62 2 4 +Loop time of 0.0217812 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 +Loop time of 0.147202 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 + 66058 530.28774 -3217.9192 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20042993 0.001074813 2.332667 5.5445865 255407.47 2 4 +Loop time of 0.0205493 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 +Loop time of 0.146892 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 + 67053 514.44507 -3217.9192 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19933485 0.0010588639 2.332667 5.5445865 258118.06 2 4 +Loop time of 0.0191221 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 +Loop time of 0.146714 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 + 68051 494.25025 -3217.9192 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.19785161 0.0010433351 2.332667 5.5445865 261601.61 2 4 +Loop time of 0.0185863 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 +Loop time of 0.146795 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 + 69054 477.30539 -3217.9192 0.24885139 322.336 0.21261879 570 572 5.9965398 0.19725143 0.0011440322 2.332667 5.5445865 269691.31 2 4 +Loop time of 0.0192543 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 +Loop time of 0.147705 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 + 70054 494.06575 -3217.9192 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19562052 0.0011277015 2.332667 5.5445865 277199.96 2 4 +Loop time of 0.0190155 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 +Loop time of 0.146516 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 + 71054 521.52358 -3217.9192 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19675177 0.0011118304 2.332667 5.5445865 277540.94 2 4 +Loop time of 0.0187534 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 +Loop time of 0.146056 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 + 72053 477.57283 -3217.9192 0 1 0.30404328 563 256 5.9965398 0.19813193 0.0013323526 2.332667 5.5445865 280791.76 2 4 +Loop time of 0.0185455 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 +Loop time of 0.147198 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 + 73053 491.49087 -3217.9192 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19722667 0.0013141144 2.332667 5.5445865 287754.81 2 4 +Loop time of 0.0186561 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 +Loop time of 0.147452 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 + 74061 492.96166 -3217.9192 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19905213 0.0012962288 2.332667 5.5445865 289420.74 2 4 +Loop time of 0.0211116 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 +Loop time of 0.147695 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 + 75063 529.20732 -3217.9192 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19822016 0.0012789257 2.332667 5.5445865 293504.18 2 4 +Loop time of 0.0224035 on 4 procs for 63 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 +Loop time of 0.151858 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 + 76054 498.66616 -3217.9192 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.1984774 0.001262261 2.332667 5.5445865 297498.83 2 4 +Loop time of 0.0206581 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 +Loop time of 0.178096 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 + 77055 486.32916 -3217.9192 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19687236 0.0012458633 2.332667 5.5445865 302372 2 4 +Loop time of 0.0196412 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 +Loop time of 0.15925 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 + 78057 505.40944 -3217.9192 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.1959978 0.0012298705 2.332667 5.5445865 305826.62 2 4 +Loop time of 0.0351628 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 +Loop time of 0.248652 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 + 79061 526.28218 -3217.9192 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19457128 0.0012142523 2.332667 5.5445865 309786.25 2 4 +Loop time of 0.0293576 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 +Loop time of 0.188747 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 + 80051 513.93228 -3217.9192 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.19276461 0.0011992355 2.332667 5.5445865 318100.87 2 4 +Loop time of 0.0326888 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 +Loop time of 0.276107 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 + 81055 472.77787 -3217.9192 0 1 0.30460187 563 256 5.9965398 0.19210413 0.001184381 2.332667 5.5445865 322608.51 2 4 +Loop time of 0.0217792 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 +Loop time of 0.192733 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 + 82066 487.68015 -3217.9192 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.1919187 0.0011697902 2.332667 5.5445865 328159.62 2 4 +Loop time of 0.0283784 on 4 procs for 66 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 +Loop time of 0.168478 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 + 83053 475.5591 -3217.9192 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1905771 0.0012522124 2.332667 5.5445865 333013.8 2 4 +Loop time of 0.0209876 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 +Loop time of 0.196029 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 + 84055 521.96002 -3217.9192 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18869788 0.0012372851 2.332667 5.5445865 339522.55 2 4 +Loop time of 0.0294663 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 +Loop time of 0.253235 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 + 85058 512.56855 -3217.9192 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18789532 0.0012462085 2.332667 5.5445865 343955.55 2 4 +Loop time of 0.0273268 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 +Loop time of 0.227089 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 + 86064 502.24946 -3217.9192 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18880136 0.0012316416 2.332667 5.5445865 345831.54 2 4 +Loop time of 0.0555945 on 4 procs for 64 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 +Loop time of 0.200219 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 + 87051 533.23227 -3217.9192 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18730399 0.001217677 2.332667 5.5445865 352138.83 2 4 +Loop time of 0.0225247 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 +Loop time of 0.160607 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 + 88052 500.37277 -3217.9192 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18632172 0.0012038341 2.332667 5.5445865 360427.01 2 4 +Loop time of 0.0185262 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 +Loop time of 0.157259 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 + 89059 510.3713 -3217.9192 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.18600029 0.0011902222 2.332667 5.5445865 368061.42 2 4 +Loop time of 0.0206097 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 +Loop time of 0.149199 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 + 90054 445.05079 -3217.9192 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18506674 0.0011770715 2.332667 5.5445865 374425.2 2 4 +Loop time of 0.0193175 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 +Loop time of 0.147735 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 + 91054 471.80198 -3217.9192 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.1866365 0.0011641444 2.332667 5.5445865 374977.4 2 4 +Loop time of 0.0194244 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 + 92000 482.89055 -3197.7684 0 1 0.90550005 550 256 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 2 4 +Loop time of 0.16266 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 92000 482.89055 -3197.7684 0 1 0.90550005 550 256 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 2 4 + 92053 482.89055 -3217.9192 0 1 0.90550005 550 256 5.9965398 0.19513758 0.0011515105 2.332667 5.5445865 374983.58 2 4 +Loop time of 0.0194454 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 92000 482.89055 -3197.7684 0.37282949 5727.3228 0.1512967 126 128 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 3 6 + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 +Loop time of 0.14771 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 + 93052 518.34364 -3217.9192 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19375188 0.001139148 2.332667 5.5445865 379383.21 3 6 +Loop time of 0.0189104 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 +Loop time of 0.152505 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 + 94054 485.54152 -3217.9192 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19264465 0.0011270121 2.332667 5.5445865 386607.7 3 6 +Loop time of 0.0200894 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 +Loop time of 0.170403 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 + 95058 468.35272 -3217.9192 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19372383 0.0011151087 2.332667 5.5445865 388255.15 3 6 +Loop time of 0.0303804 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 +Loop time of 0.243084 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 + 96055 489.04774 -3217.9192 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19265004 0.0012284629 2.332667 5.5445865 394084.75 3 6 +Loop time of 0.0209683 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 +Loop time of 0.159347 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 + 97061 468.88641 -3217.9192 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19237387 0.0012260331 2.332667 5.5445865 399765.39 3 6 +Loop time of 0.0222729 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 +Loop time of 0.179737 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 + 98057 511.90651 -3217.9192 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19107254 0.0012135799 2.332667 5.5445865 405890.91 3 6 +Loop time of 0.0226798 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 +Loop time of 0.162221 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 + 99056 515.7066 -3217.9192 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19035697 0.0012013407 2.332667 5.5445865 410566.28 3 6 +Loop time of 0.029222 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 + 100000 470.91344 -3199.3671 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19106 0.00119 2.332667 5.5445865 413625.31 3 6 +Loop time of 0.200459 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 100000 470.91344 -3199.3671 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19106 0.00119 2.332667 5.5445865 413625.31 3 6 + 100051 470.91344 -3217.9192 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19096261 0.0011893934 2.332667 5.5445865 413625.31 3 6 +Loop time of 0.0181701 on 4 procs for 51 steps with 577 atoms + +Final hyper stats ... + +Cummulative quantities for fix hyper: + hyper time = 413625 + time boost factor = 827.251 + event timesteps = 3 + # of atoms in events = 6 +Quantities for this hyper run: + event timesteps = 3 + # of atoms in events = 6 + max length of any bond = 5.54459 + max drift distance of any atom = 2.33267 + fraction of biased bonds with zero bias = 0.19106 + fraction of biased bonds with negative strain = 0.00119 +Current quantities: + ave bonds/atom = 5.99654 + +Loop time of 18.1545 on 4 procs for 100000 steps with 577 atoms + +Performance: 2379.577 ns/day, 0.010 hours/ns, 5508.280 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Hyper stats: + Dynamics time (%) = 15.7932 (86.9934) + Quench time (%) = 2.11457 (11.6476) + Other time (%) = 0.613371 (3.37862) + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.753 | 12.889 | 13.038 | 3.0 | 71.00 +Neigh | 1.1332 | 1.1557 | 1.1781 | 1.5 | 6.37 +Comm | 1.4019 | 1.4415 | 1.5107 | 3.5 | 7.94 +Output | 0.0022557 | 0.0055519 | 0.015418 | 7.6 | 0.03 +Modify | 1.9349 | 2.049 | 2.182 | 6.2 | 11.29 +Other | | 0.6134 | | | 3.38 + +Nlocal: 144.25 ave 149 max 141 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 532.75 ave 536 max 528 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 3377.5 ave 3479 max 3296 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 13510 +Ave neighs/atom = 23.4142 +Neighbor list builds = 10038 +Dangerous builds = 0 +Total wall time: 0:00:18 diff --git a/examples/hyper/log.2Jun2020.hyper.local.g++.4 b/examples/hyper/log.2Jun2020.hyper.local.g++.4 new file mode 100644 index 0000000000..85a9333376 --- /dev/null +++ b/examples/hyper/log.2Jun2020.hyper.local.g++.4 @@ -0,0 +1,647 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task +# 3d EAM surface for local HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 400.0 +variable Vmax index 0.4 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable Dcut index 10.0 +variable cutevent index 1.1 +variable alpha index 200.0 +variable boost index 4000.0 +variable ghostcut index 12.0 +variable steps index 2000 +variable nevent index 100 +variable nx index 2 +variable ny index 2 +variable zoom index 1.8 +variable seed index 3875984 +variable tol index 1.0e-15 +variable add index 50 + +units metal +atom_style atomic +atom_modify map array +boundary p p p +comm_modify cutoff ${ghostcut} +comm_modify cutoff 12.0 + +lattice fcc 3.92 +Lattice spacing in x,y,z = 3.92 3.92 3.92 +region box block 0 6 0 6 0 4 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (23.52 23.52 15.68) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 576 atoms + create_atoms CPU = 0.000 seconds + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f + orthogonal box = (0.0 0.0 -0.392) to (23.52 23.52 19.6) +WARNING: Reset image flags for non-periodic boundary (src/domain.cpp:1909) + +# replicate in xy + +replicate ${nx} ${ny} 1 +replicate 2 ${ny} 1 +replicate 2 2 1 + orthogonal box = (0.0 0.0 -0.392) to (47.04 47.04 19.6) + 2 by 2 by 1 MPI processor grid + 2304 atoms + replicate CPU = 0.000324488 secs + +# add adatoms + +include adatoms.list.${add} +include adatoms.list.50 +create_atoms 1 single 5 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4.5 7.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 5 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 7.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 10.5 5.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 4.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 11 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 5.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1.5 6.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7 2 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 9 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 10 7 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 9.5 2.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 6.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 3.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8.5 4.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 0.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8.5 11.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 3 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 8.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 11 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 1 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 11 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 11.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 7 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 2 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds + +# define frozen substrate and mobile atoms + +region base block INF INF INF INF 0 1.8 +set region base type 2 + 1152 settings made for typegroup base type 2 +1152 atoms in group base +group mobile type 1 +1202 atoms in group mobile + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +# thermal equilibration + +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 12 + binsize = 3.03792, bins = 16 16 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -13067.188 0 -13067.188 -53763.139 + 100 216.49187 -13065.694 0 -13032.085 -24077.115 + 200 285.11905 -13057.047 0 -13012.785 -38815.844 + 300 321.67264 -13048.005 0 -12998.068 -29296.124 + 400 352.90893 -13045.707 0 -12990.92 -34630.884 + 500 371.9393 -13041.234 0 -12983.494 -28913.827 + 600 379.08135 -13040.06 0 -12981.211 -33399.8 + 700 388.73836 -13039.691 0 -12979.343 -29446.954 + 800 402.13628 -13040.606 0 -12978.178 -33026.861 + 900 389.43806 -13036.884 0 -12976.427 -30328.658 + 1000 388.66198 -13037.479 0 -12977.142 -30859.145 +Loop time of 0.572404 on 4 procs for 1000 steps with 2354 atoms + +Performance: 754.712 ns/day, 0.032 hours/ns, 1747.018 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.45189 | 0.4594 | 0.46833 | 0.9 | 80.26 +Neigh | 0.039092 | 0.039772 | 0.040386 | 0.3 | 6.95 +Comm | 0.040249 | 0.051709 | 0.060548 | 3.4 | 9.03 +Output | 0.00014281 | 0.0002625 | 0.00061965 | 0.0 | 0.05 +Modify | 0.017148 | 0.017244 | 0.017364 | 0.1 | 3.01 +Other | | 0.004017 | | | 0.70 + +Nlocal: 588.5 ave 592 max 581 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 1964 ave 1973 max 1959 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 14148.8 ave 14283 max 13931 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 56595 +Ave neighs/atom = 24.0421 +Neighbor list builds = 91 +Dangerous builds = 0 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} +compute event all event/displace 1.1 + +# hyper/local + +fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0 + +# thermo output + +thermo_style custom step temp pe f_HL f_HL[*] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:709) + +thermo_modify lost ignore +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +thermo ${nevent} +thermo 100 + +# dump + +region substrate block INF INF INF INF 1.8 3.8 +region adatoms block INF INF INF INF 3.8 INF +variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) + +dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1 +WARNING: Resetting reneighboring criteria during hyper (src/REPLICA/hyper.cpp:131) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 12 + binsize = 3.03792, bins = 16 16 7 + 3 neighbor lists, perpetual/occasional/extra = 1 2 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix hyper/local, occasional + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) fix hyper/local, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0 + 68 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1360 0 0 0 1 0 +Loop time of 0.078882 on 4 procs for 68 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 0 388.66198 -13037.479 2.1560986 0 7 0.19075505 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.213 0 + 100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0 +Loop time of 0.0768972 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0 + 171 388.08547 -13101.057 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 3.0584795 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 3420 0 0 0 4811.1645 0 +Loop time of 0.0822812 on 4 procs for 71 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 100 388.08547 -13035.803 1.9458309 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4806.677 0 + 200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1 +Loop time of 0.0801389 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1 + 270 401.00579 -13101.057 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 4.2962963 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 5400 0 0 0 5975.1486 1 +Loop time of 0.0823423 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 200 401.00579 -13036.475 1.7412451 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5960.9703 1 + 300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0 +Loop time of 0.07828 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0 + 371 393.06665 -13101.057 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 4.7061995 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 7420 0 0 0 2438.7867 0 +Loop time of 0.0849175 on 4 procs for 71 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 300 393.06665 -13036.447 1.210401 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2432.9129 0 + 400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0 +Loop time of 0.0789399 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0 + 472 395.31214 -13101.057 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 4.9597458 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 9440 0 0 0 1494.721 0 +Loop time of 0.0826263 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 400 395.31214 -13036.548 0.97546459 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1495.2683 0 + 500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1 +Loop time of 0.0785343 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1 + 570 407.51943 -13101.057 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.0859649 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 11400 0 0 0 2846.6451 1 +Loop time of 0.0831875 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 500 407.51943 -13034.684 1.5129263 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2845.3486 1 + 600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1 +Loop time of 0.0778956 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1 + 673 403.68879 -13101.057 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.1753343 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 13460 0 0 0 4550.0103 1 +Loop time of 0.0866084 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 600 403.68879 -13034.437 1.6118577 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4540.524 1 + 700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2 +Loop time of 0.0783963 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2 + 773 402.40951 -13101.057 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.221216 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 15460 0 0 0 2433.3681 2 +Loop time of 0.0879632 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 700 402.40951 -13034.611 0.8145522 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2429.4864 2 + 800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0 +Loop time of 0.0830372 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0 + 875 404.0219 -13101.057 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.2571429 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 17500 0 0 0 3341.5414 0 +Loop time of 0.106053 on 4 procs for 75 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 800 404.0219 -13035.35 2.0280349 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3339.579 0 + 900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2 +Loop time of 0.0954949 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2 + 976 399.91074 -13102.244 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.272541 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 19520 0 0 0 1628.7316 2 +Loop time of 0.0902783 on 4 procs for 76 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 900 399.91074 -13034.973 0.95307991 3160.9514 5 0.42271366 0.4 0.99267641 0.93909912 1.0481595 5.9292845 1379.4982 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 2.7471779 0 0 0 0 18000 1 1 4 1627.8857 2 + 1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0 +Loop time of 0.0780252 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0 + 1069 417.82316 -13102.244 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.4013096 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 21380 1 1 4 10750.027 0 +Loop time of 0.0806106 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1000 417.82316 -13039.554 1.4087876 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10700.259 0 + 1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1 +Loop time of 0.078698 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1 + 1169 388.96194 -13102.244 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.4559453 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 23380 1 1 4 3842.8412 1 +Loop time of 0.0793428 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1100 388.96194 -13034.299 1.2536216 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3837.378 1 + 1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3 +Loop time of 0.0783656 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3 + 1273 416.13133 -13102.244 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.470542 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 25460 1 1 4 2979.741 3 +Loop time of 0.0876518 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1200 416.13133 -13039.115 1.1361057 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2976.9031 3 + 1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2 +Loop time of 0.0806069 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2 + 1372 410.00168 -13102.244 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.4737609 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 27440 1 1 4 3571.3217 2 +Loop time of 0.101343 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1300 410.00168 -13035.264 0.69104928 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3567.5136 2 + 1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0 +Loop time of 0.0779268 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0 + 1472 423.4606 -13102.244 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.4898098 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 29440 1 1 4 2627.7529 0 +Loop time of 0.0863118 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1400 423.4606 -13036.225 1.7031193 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2626.4636 0 + 1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0 +Loop time of 0.078608 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0 + 1575 417.42191 -13102.244 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.5314286 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 31500 1 1 4 1469.864 0 +Loop time of 0.0875254 on 4 procs for 75 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1500 417.42191 -13035.425 0.63881053 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.1489 0 + 1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0 +Loop time of 0.0780517 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0 + 1667 401.08407 -13102.244 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.6016797 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 33340 1 1 4 5228.0098 0 +Loop time of 0.0795826 on 4 procs for 67 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1600 401.08407 -13036.858 2.3069745 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5216.9826 0 + 1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0 +Loop time of 0.0782826 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0 + 1769 390.57304 -13102.244 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.5992086 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 35380 1 1 4 400.12853 0 +Loop time of 0.0823042 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1700 390.57304 -13035.592 0.75783515 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.32271 0 + 1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0 +Loop time of 0.07784 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0 + 1870 398.05229 -13102.244 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.6048128 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 37400 1 1 4 5377.4056 0 +Loop time of 0.0836493 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1800 398.05229 -13039.968 1.4993215 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5369.6279 0 + 1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0 +Loop time of 0.0805019 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0 + 1969 413.06274 -13102.244 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.6267141 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 39380 1 1 4 10818.73 0 +Loop time of 0.0814294 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1900 413.06274 -13039.873 1.3825572 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10781.258 0 + 2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1 +Loop time of 0.0794099 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1 + 2071 399.72382 -13102.244 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.6117817 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 41420 1 1 4 2622.0819 1 +Loop time of 0.0837786 on 4 procs for 71 steps with 2354 atoms + +Final hyper stats ... + +Cummulative quantities for fix hyper: + hyper time = 40000 + time boost factor = 4000 + event timesteps = 1 + # of atoms in events = 1 +Quantities for this hyper run: + event timesteps = 1 + # of atoms in events = 1 + max length of any bond = 4.04752 + max drift distance of any atom = 2.74718 + fraction of biased bonds with zero bias = 0.108415 + fraction of biased bonds with negative strain = 0.00309757 +Current quantities: + ave bonds/atom = 5.92928 +Cummulative quantities specific to fix hyper/local: + # of new bonds formed = 4 + max bonds/atom = 12 +Quantities for this hyper run specific to fix hyper/local: + ave boost for all bonds/step = 4045 + ave biased bonds/step = 5.811 + ave bias coeff of all bonds = 0.99572 + min bias coeff of any bond = 0.922532 + max bias coeff of any bond = 1.08949 + max dist from my subbox of any non-maxstrain bond ghost atom = 0 + max dist from my box of any bond ghost atom = 0 + count of bond ghost neighbors not found on reneighbor steps = 0 + bias overlaps = 0 + CPU time for bond builds = 0.00247526 +Current quantities specific to fix hyper/local: + neighbor bonds/bond = 1379.5 + ave boost coeff for all bonds = 0.998588 + +Loop time of 3.52992 on 4 procs for 2000 steps with 2354 atoms + +Performance: 244.765 ns/day, 0.098 hours/ns, 566.585 timesteps/s +114.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Hyper stats: + Dynamics time (%) = 1.59393 (45.1549) + Quench time (%) = 1.71979 (48.7203) + Other time (%) = 0.219256 (6.21136) + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4735 | 2.4914 | 2.5135 | 1.0 | 70.58 +Neigh | 0.11535 | 0.11805 | 0.12056 | 0.7 | 3.34 +Comm | 0.20734 | 0.21636 | 0.22119 | 1.1 | 6.13 +Output | 0.00089145 | 0.0014108 | 0.0029645 | 2.4 | 0.04 +Modify | 0.47314 | 0.48343 | 0.49869 | 1.4 | 13.70 +Other | | 0.2193 | | | 6.21 + +Nlocal: 588.5 ave 607 max 577 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 1965.75 ave 1977 max 1947 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 13775.8 ave 14221 max 13511 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +FullNghs: 136920 ave 139934 max 133922 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 547678 +Ave neighs/atom = 232.658 +Neighbor list builds = 193 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/hyper/log.9Jan20.hyper.global.g++.4 b/examples/hyper/log.9Jan20.hyper.global.g++.4 deleted file mode 100644 index 46fb8b9c6a..0000000000 --- a/examples/hyper/log.9Jan20.hyper.global.g++.4 +++ /dev/null @@ -1,1250 +0,0 @@ -LAMMPS (09 Jan 2020) -# 3d EAM surface for global HD - -# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 -# hop event on (100) surface is same distance -# exchange event is 2 atoms moving same distance - -variable Tequil index 500.0 -variable Vmax index 0.5 -variable qfactor index 0.3 -variable cutbond index 3.2 -variable cutevent index 1.1 -variable steps index 100000 -variable nevent index 1000 -variable zoom index 1.8 -variable seed index 826626413 -variable tol index 1.0e-15 - -units metal -atom_style atomic -atom_modify map array -boundary p p p - -lattice fcc 3.92 -Lattice spacing in x,y,z = 3.92 3.92 3.92 -region box block 0 6 0 6 0 4 -create_box 3 box -Created orthogonal box = (0 0 0) to (23.52 23.52 15.68) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 576 atoms - create_atoms CPU = 0.000653982 secs - -mass * 1.0 - -change_box all z final -0.1 5.0 boundary p p f - orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6) -create_atoms 2 single 3.5 3.5 4 -Created 1 atoms - create_atoms CPU = 5.60284e-05 secs - -# define frozen substrate and mobile atoms - -group adatom type 2 -1 atoms in group adatom -region base block INF INF INF INF 0 1.8 -set region base type 3 - 288 settings made for type -group base type 3 -288 atoms in group base -group mobile type 1 2 -289 atoms in group mobile - -# pair style - -pair_style eam/alloy -pair_coeff * * ptvoterlammps.eam Pt Pt Pt - -neighbor 0.5 bin -neigh_modify every 1 delay 5 check yes - -fix 1 mobile nve -fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 500.0 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 500.0 1.0 826626413 zero yes - -timestep 0.005 - -compute tmobile mobile temp - -thermo 100 -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -# thermal equilibration - -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 6.07583 - binsize = 3.03792, bins = 8 8 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.328 | 3.328 | 3.328 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -3213.9136 0 -3213.9136 -51843.125 - 100 223.70164 -3209.0653 0 -3200.7375 -26575.84 - 200 345.18355 -3206.1371 0 -3193.2869 -42327.268 - 300 411.05681 -3203.8465 0 -3188.5442 -32455.226 - 400 446.05938 -3202.2976 0 -3185.6922 -35377.683 - 500 435.52439 -3200.2131 0 -3183.9999 -31477.028 - 600 474.70282 -3199.4049 0 -3181.7332 -34761.287 - 700 492.00191 -3201.1592 0 -3182.8435 -33036.989 - 800 440.88631 -3198.37 0 -3181.9572 -34669.762 - 900 475.14414 -3198.5845 0 -3180.8964 -31191.883 - 1000 476.87852 -3197.3442 0 -3179.5914 -33731.074 -Loop time of 0.32812 on 4 procs for 1000 steps with 577 atoms - -Performance: 1316.591 ns/day, 0.018 hours/ns, 3047.663 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24701 | 0.2559 | 0.26123 | 1.1 | 77.99 -Neigh | 0.016621 | 0.017332 | 0.018001 | 0.5 | 5.28 -Comm | 0.036607 | 0.039526 | 0.046 | 1.9 | 12.05 -Output | 0 | 0.00011289 | 0.00027895 | 0.0 | 0.03 -Modify | 0.010864 | 0.011739 | 0.013 | 0.8 | 3.58 -Other | | 0.003509 | | | 1.07 - -Nlocal: 144.25 ave 147 max 141 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 527.5 ave 533 max 523 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 3477.25 ave 3585 max 3399 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 13909 -Ave neighs/atom = 24.1057 -Neighbor list builds = 91 -Dangerous builds = 0 -reset_timestep 0 - -# pin base so will not move during quenches - -fix freeze base setforce 0.0 0.0 0.0 - -# event detection - -compute event all event/displace ${cutevent} -compute event all event/displace 1.1 - -# hyper/global - -fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 ${qfactor} ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 0.3 ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 0.3 0.5 ${Tequil} -fix HG mobile hyper/global 3.2 0.3 0.5 500.0 - -# thermo output - -thermo_style custom step temp pe f_HG f_HG[*] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708) - -thermo_modify lost ignore -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -thermo ${nevent} -thermo 1000 - -# dump output options - -region substrate block INF INF INF INF 1.8 3.8 -region adatoms block INF INF INF INF 3.8 INF -variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) - -dump 1 all image 1000000 global.*.jpg v_acolor type zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump 1 all image 1000000 global.*.jpg v_acolor type zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green - -# run - -hyper ${steps} ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min 1.0e-15 ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min 1.0e-15 1.0e-15 1000 1000 dump 1 -WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 6.07583 - binsize = 3.03792, bins = 8 8 7 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix hyper/global, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 6.015 | 6.015 | 6.015 Mbytes -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 0 476.87852 -3197.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 - 53 476.87852 -3217.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 -Loop time of 0.03334 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 0 476.87852 -3197.3442 0.33187212 2213.7063 0.17396269 129 131 5.9965398 0 0 0 3.3552688 0 0 0 - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 -Loop time of 0.316692 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 - 1059 487.34979 -3217.9192 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.15580737 0 0 3.9974111 6134.6092 0 0 -Loop time of 0.0318432 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 -Loop time of 0.28388 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 - 2057 522.93873 -3217.9192 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.15994166 0 0 4.0370436 10213.644 0 0 -Loop time of 0.0298612 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 -Loop time of 0.278586 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 - 3059 485.3853 -3217.9192 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.14220333 0 0 4.0370436 13331.739 0 0 -Loop time of 0.0294401 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 -Loop time of 0.276319 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 - 4060 522.88476 -3217.9192 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17315271 0 0 4.0370436 14355.723 0 0 -Loop time of 0.0318875 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 -Loop time of 0.27626 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 - 5054 462.24647 -3217.9192 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.16462208 0 0 4.0370436 19342.466 0 0 -Loop time of 0.028037 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 -Loop time of 0.349943 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 - 6054 463.33022 -3217.9192 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15444334 0 0 4.0370436 22854.021 0 0 -Loop time of 0.045652 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 -Loop time of 0.325437 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 - 7055 496.34089 -3217.9192 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14769667 0 0 4.1079381 27854.511 0 0 -Loop time of 0.0330945 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 -Loop time of 0.315618 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 - 8056 468.63017 -3217.9192 0 1 0.31412476 275 556 5.9965398 0.1397716 0.0017378352 0 4.1079381 31930.231 0 0 -Loop time of 0.0316615 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 -Loop time of 0.297179 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 - 9051 467.53307 -3217.9192 0 1 0.3075376 543 544 5.9965398 0.14804994 0.0015467904 0 4.1079381 35292.432 0 0 -Loop time of 0.0277896 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 -Loop time of 0.277951 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 - 10061 496.73768 -3217.9192 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.15217175 0.0013915118 0 4.1079381 40303.236 0 0 -Loop time of 0.0319217 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 -Loop time of 0.275999 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 - 11058 526.76049 -3217.9192 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15861819 0.0012660517 0 4.1079381 42710.668 0 0 -Loop time of 0.0311032 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 -Loop time of 0.274665 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 - 12053 488.24107 -3217.9192 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.1548992 0.0011615365 0 4.1079381 47154.117 0 0 -Loop time of 0.0280858 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 -Loop time of 0.28023 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 - 13055 467.87203 -3217.9192 0 1 0.32542353 275 556 5.9965398 0.14806588 0.0015319801 0 4.1079381 54700.864 0 0 -Loop time of 0.028371 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 -Loop time of 0.388833 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 - 14059 494.97859 -3217.9192 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16814852 0.0014225763 0 4.1079381 55284.212 0 0 -Loop time of 0.049931 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 -Loop time of 0.335819 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 - 15056 487.47593 -3217.9192 0 1 0.30681413 124 135 5.9965398 0.16465197 0.0013283741 0 4.1079381 58845.637 0 0 -Loop time of 0.0342811 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 -Loop time of 0.329229 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 - 16057 514.29619 -3217.9192 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.15980569 0.0012455627 0 4.1079381 65959.225 0 0 -Loop time of 0.0350134 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 -Loop time of 0.306954 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 - 17052 518.58789 -3217.9192 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16039174 0.0011728829 0 4.1079381 70525.413 0 0 -Loop time of 0.0273 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 -Loop time of 0.280026 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 - 18056 505.83228 -3217.9192 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15595924 0.001107665 0 4.1079381 73252.823 0 0 -Loop time of 0.0300361 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 -Loop time of 0.274299 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 - 19052 527.41862 -3217.9192 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15546924 0.0010497586 0 4.1079381 75984.28 0 0 -Loop time of 0.0271357 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 -Loop time of 0.275093 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 - 20053 451.64207 -3217.9192 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15085025 0.000997357 0 4.1079381 81688.471 0 0 -Loop time of 0.0279682 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 -Loop time of 0.274319 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 - 21050 469.69339 -3217.9192 0 1 0.3308786 267 268 5.9965398 0.14817102 0.00095011876 0 4.1079381 87660.496 0 0 -Loop time of 0.0260295 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 -Loop time of 0.274912 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 - 22054 473.26326 -3217.9192 0 1 0.31249141 544 555 5.9965398 0.14750159 0.00090686497 0 4.1079381 91920.285 0 0 -Loop time of 0.0287687 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 -Loop time of 0.316591 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 - 23056 496.07543 -3217.9192 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15627169 0.0011276891 0 4.1079381 92558.536 0 0 -Loop time of 0.0309402 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 -Loop time of 0.281169 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 - 24054 465.43821 -3217.9192 0 1 0.31415739 543 544 5.9965398 0.15431945 0.0010809013 0 4.1079381 97530.178 0 0 -Loop time of 0.0290642 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 -Loop time of 0.27509 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 - 25060 489.80528 -3217.9192 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15331205 0.00103751 0 4.1079381 103216.01 0 0 -Loop time of 0.0317346 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 -Loop time of 0.27335 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 - 26053 454.33199 -3217.9192 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15756343 0.00099796569 0 4.1079381 106857.47 0 0 -Loop time of 0.0280918 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 -Loop time of 0.275087 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 - 27056 493.26662 -3217.9192 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15357037 0.00096096984 0 4.1079381 114287.4 0 0 -Loop time of 0.0291138 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 -Loop time of 0.275233 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 - 28054 516.59709 -3217.9192 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15249162 0.00092678406 0 4.1079381 117735.24 0 0 -Loop time of 0.0280442 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 -Loop time of 0.276333 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 - 29059 498.78313 -3217.9192 0 1 0.43523955 543 544 5.9965398 0.15616504 0.00089473141 0 4.3557073 122569.32 0 0 -Loop time of 0.0308874 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 -Loop time of 0.276663 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 - 30059 466.86137 -3217.9192 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15725739 0.00086496557 0 4.3557073 127229.34 0 0 -Loop time of 0.0316901 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 -Loop time of 0.284434 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 - 31053 471.12992 -3217.9192 0 1 0.30984418 567 572 5.9965398 0.15515409 0.00086948121 0 4.3557073 131258.9 0 0 -Loop time of 0.0288937 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 -Loop time of 0.28104 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 - 32057 510.4372 -3217.9192 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.1530087 0.00084224974 0 4.3557073 136077.46 0 0 -Loop time of 0.0306076 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 -Loop time of 0.283846 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 - 33055 517.9664 -3217.9192 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.1518681 0.00081682045 0 4.3557073 140653.16 0 0 -Loop time of 0.0292696 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 -Loop time of 0.289097 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 - 34053 539.21923 -3217.9192 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15064752 0.00079288168 0 4.3557073 146106.36 0 0 -Loop time of 0.0301806 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 -Loop time of 0.353728 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 - 35061 495.28481 -3217.9192 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14856964 0.00077008642 0 4.3557073 152132.21 0 0 -Loop time of 0.0376461 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 -Loop time of 0.280524 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 - 36058 522.02047 -3217.9192 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14950912 0.00074879361 0 4.3557073 155779.35 0 0 -Loop time of 0.0309134 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 -Loop time of 0.269231 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 - 37055 493.66881 -3217.9192 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14761841 0.00072864661 0 4.3557073 159446.9 0 0 -Loop time of 0.0280798 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 -Loop time of 0.272717 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 - 38050 471.56021 -3217.9192 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.15030223 0.00070959264 0 4.3557073 161793.64 0 0 -Loop time of 0.0257647 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 -Loop time of 0.269089 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 - 39062 488.60708 -3217.9192 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.1486099 0.00069120885 0 4.3557073 167145.63 0 0 -Loop time of 0.031392 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 -Loop time of 0.272165 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 - 40064 507.73002 -3217.9192 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15070887 0.00067392173 0 4.3557073 171194.28 0 0 -Loop time of 0.0340878 on 4 procs for 64 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 - 41000 479.11448 -3200.241 0 1 0.94094448 542 544 5.9965398 0.16480488 0.00065853659 0 5.4178316 171224.32 0 0 -Loop time of 0.276958 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 41000 479.11448 -3200.241 0 1 0.94094448 542 544 5.9965398 0.16480488 0.00065853659 0 5.4178316 171224.32 0 0 - 41055 479.11448 -3217.9192 0 1 0.94094448 542 544 5.9965398 0.16458409 0.00065765437 0 5.4178316 171224.32 0 0 -Loop time of 0.0284102 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 41000 479.11448 -3200.241 0.31626598 1541.0515 0.18185743 398 404 5.9965398 0.16480488 0.00065853659 2.3326665 5.4178316 171224.32 1 2 - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 -Loop time of 0.271138 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 - 42056 495.84675 -3217.9192 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.16901274 0.0011175575 2.3326665 5.4178316 174484.67 1 2 -Loop time of 0.02821 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 -Loop time of 0.271924 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 - 43054 533.30453 -3217.9192 0 1 0.34377427 263 577 5.9965398 0.17624379 0.0010916523 2.3326665 5.4178316 175038.14 1 2 -Loop time of 0.028114 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 -Loop time of 0.278251 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 - 44056 497.19886 -3217.9192 0 1 0.32411085 262 264 5.9965398 0.17924914 0.001066824 2.3326665 5.4178316 175732.69 1 2 -Loop time of 0.031158 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 - 45000 501.66497 -3198.3133 0 1 0.89133337 262 264 5.9965398 0.18806667 0.0010444444 2.3326665 5.4178316 175885.32 1 2 -Loop time of 0.272196 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 45000 501.66497 -3198.3133 0 1 0.89133337 262 264 5.9965398 0.18806667 0.0010444444 2.3326665 5.4178316 175885.32 1 2 - 45053 501.66497 -3217.9192 0 1 0.89133337 262 264 5.9965398 0.18784543 0.0010432158 2.3326665 5.4178316 175885.32 1 2 -Loop time of 0.0270572 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 45000 501.66497 -3198.3133 0.31380779 1455.5922 0.18306993 549 547 5.9965398 0.18806667 0.0010444444 2.332667 5.4178316 175885.32 2 4 - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 -Loop time of 0.270344 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 - 46058 512.99827 -3217.9192 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18522298 0.0010204525 2.332667 5.4178316 180703.66 2 4 -Loop time of 0.0301486 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 -Loop time of 0.272036 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 - 47062 508.06284 -3217.9192 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18380009 0.00099868259 2.332667 5.4178316 186245.92 2 4 -Loop time of 0.0319475 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 - 48000 512.83356 -3200.0643 0 1 0.96810224 258 544 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 2 4 -Loop time of 0.271987 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 48000 512.83356 -3200.0643 0 1 0.96810224 258 544 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 2 4 - 48051 512.83356 -3217.9192 0 1 0.96810224 258 544 5.9965398 0.19198352 0.00097812741 2.332667 5.5485401 188226.87 2 4 -Loop time of 0.0269855 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 48000 512.83356 -3200.0643 0.36239559 4495.5483 0.15738105 280 407 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 3 6 - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 -Loop time of 0.267575 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 - 49054 490.9639 -3217.9192 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18972969 0.00095812778 2.332667 5.5485401 191519.1 3 6 -Loop time of 0.027882 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 -Loop time of 0.270223 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 - 50059 502.62206 -3217.9192 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.18827783 0.00093889211 2.332667 5.5485401 195910.67 3 6 -Loop time of 0.0310777 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 -Loop time of 0.271223 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 - 51055 508.29336 -3217.9192 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18887474 0.00092057585 2.332667 5.5485401 199067.94 3 6 -Loop time of 0.0279394 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 -Loop time of 0.269166 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 - 52061 506.84322 -3217.9192 0 1 0.35895473 264 275 5.9965398 0.19346536 0.00090278712 2.332667 5.5485401 199119.85 3 6 -Loop time of 0.0310147 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 -Loop time of 0.270989 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 - 53056 477.74415 -3217.9192 0 1 0.31797782 264 275 5.9965398 0.19584967 0.00088585645 2.332667 5.5485401 200597.61 3 6 -Loop time of 0.02994 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 -Loop time of 0.273062 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 - 54051 467.64603 -3217.9192 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19596307 0.00086954913 2.332667 5.5485401 203111.2 3 6 -Loop time of 0.0263515 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 -Loop time of 0.27205 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 - 55057 504.56378 -3217.9192 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.19319977 0.00085366075 2.332667 5.5485401 209967.08 3 6 -Loop time of 0.0298902 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 -Loop time of 0.270962 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 - 56052 564.45428 -3217.9192 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19228573 0.0008385071 2.332667 5.5485401 215831.27 3 6 -Loop time of 0.0278887 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 -Loop time of 0.276217 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 - 57059 515.72168 -3217.9192 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19190662 0.00082370879 2.332667 5.5485401 222695.11 3 6 -Loop time of 0.0303024 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 -Loop time of 0.272211 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 - 58055 493.40021 -3217.9192 0 1 0.30931038 275 577 5.9965398 0.18971665 0.00080957713 2.332667 5.5485401 225894.02 3 6 -Loop time of 0.029048 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 -Loop time of 0.274027 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 - 59052 459.13337 -3217.9192 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.18883357 0.00079590869 2.332667 5.5485401 232785.62 3 6 -Loop time of 0.0262677 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 -Loop time of 0.277467 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 - 60051 491.26878 -3217.9192 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.1866247 0.00078266807 2.332667 5.5485401 236949.88 3 6 -Loop time of 0.0262483 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 -Loop time of 0.273261 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 - 61053 469.65564 -3217.9192 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18429889 0.00076982294 2.332667 5.5485401 245720.88 3 6 -Loop time of 0.0271676 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 -Loop time of 0.274032 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 - 62056 520.14843 -3217.9192 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18296377 0.00075738043 2.332667 5.5485401 250136.37 3 6 -Loop time of 0.028944 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 -Loop time of 0.275961 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 - 63059 506.90141 -3217.9192 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18173457 0.00074533374 2.332667 5.5485401 257004.48 3 6 -Loop time of 0.0309695 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 -Loop time of 0.277091 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 - 64053 435.29185 -3217.9192 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18045993 0.00073376735 2.332667 5.5485401 261196.79 3 6 -Loop time of 0.0271819 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 -Loop time of 0.274965 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 - 65053 484.45338 -3217.9192 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17940756 0.00072248782 2.332667 5.5485401 267611.45 3 6 -Loop time of 0.0277953 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 -Loop time of 0.273037 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 - 66058 497.23553 -3217.9192 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17788913 0.00071149596 2.332667 5.5485401 274383.49 3 6 -Loop time of 0.0307388 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 -Loop time of 0.277291 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 - 67055 488.34684 -3217.9192 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.1792111 0.00070091716 2.332667 5.5485401 274635.62 3 6 -Loop time of 0.0298107 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 -Loop time of 0.278847 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 - 68060 547.06201 -3217.9192 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17866588 0.00069056715 2.332667 5.5485401 277575.99 3 6 -Loop time of 0.0320448 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 -Loop time of 0.276989 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 - 69056 508.94771 -3217.9192 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18080978 0.00068060704 2.332667 5.5485401 279847.52 3 6 -Loop time of 0.0288935 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 -Loop time of 0.277847 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 - 70054 499.92534 -3217.9192 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18128872 0.00072800982 2.332667 5.5485401 281504.52 3 6 -Loop time of 0.028778 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 -Loop time of 0.277017 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 - 71059 506.70688 -3217.9192 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18035717 0.00071771345 2.332667 5.5485401 286003.61 3 6 -Loop time of 0.0308528 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 -Loop time of 0.277141 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 - 72053 464.23294 -3217.9192 0 1 0.31542276 275 577 5.9965398 0.1825323 0.0007078123 2.332667 5.5485401 286734.83 3 6 -Loop time of 0.0284171 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 -Loop time of 0.278715 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 - 73054 529.30216 -3217.9192 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18380924 0.00069811372 2.332667 5.5485401 287872.93 3 6 -Loop time of 0.0280678 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 -Loop time of 0.274991 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 - 74055 490.65557 -3217.9192 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18309365 0.00068867733 2.332667 5.5485401 294766.16 3 6 -Loop time of 0.0289814 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 -Loop time of 0.273758 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 - 75053 475.22638 -3217.9192 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18199139 0.00073281548 2.332667 5.5485401 302150.54 3 6 -Loop time of 0.0272248 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 -Loop time of 0.272244 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 - 76058 523.91803 -3217.9192 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18272897 0.00072313235 2.332667 5.5485401 304160.3 3 6 -Loop time of 0.0292178 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 -Loop time of 0.276803 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 - 77059 511.16512 -3217.9192 0 1 0.31251901 264 275 5.9965398 0.18776522 0.00071373882 2.332667 5.5485401 304174.43 3 6 -Loop time of 0.0309293 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 -Loop time of 0.277125 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 - 78062 554.58169 -3217.9192 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19022059 0.00094796444 2.332667 5.5485401 304438.98 3 6 -Loop time of 0.032167 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 -Loop time of 0.27817 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 - 79057 523.97176 -3217.9192 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.1900401 0.00093603349 2.332667 5.5485401 306076.23 3 6 -Loop time of 0.0299338 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 -Loop time of 0.277236 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 - 80059 479.09781 -3217.9192 0 1 0.30854872 263 577 5.9965398 0.19007232 0.00092431832 2.332667 5.5485401 308522.09 3 6 -Loop time of 0.0311648 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 -Loop time of 0.277146 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 - 81056 517.52613 -3217.9192 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18983172 0.00091294907 2.332667 5.5485401 311171.12 3 6 -Loop time of 0.0298678 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 -Loop time of 0.276186 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 - 82055 503.95678 -3217.9192 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18849552 0.0010358906 2.332667 5.5485401 315319.38 3 6 -Loop time of 0.0282569 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 -Loop time of 0.278013 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 - 83064 537.67639 -3217.9192 0 1 0.32414276 263 264 5.9965398 0.18955263 0.0010233073 2.332667 5.5485401 316613.84 3 6 -Loop time of 0.0331041 on 4 procs for 64 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 -Loop time of 0.277083 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 - 84052 510.26841 -3217.9192 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.18988245 0.0010112787 2.332667 5.5485401 318598.08 3 6 -Loop time of 0.0273927 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 -Loop time of 0.277162 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 - 85055 472.16876 -3217.9192 0 1 0.34247044 264 275 5.9965398 0.18958321 0.00099935336 2.332667 5.5485401 323882.61 3 6 -Loop time of 0.028803 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 -Loop time of 0.279566 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 - 86053 509.30024 -3217.9192 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19098695 0.00098776336 2.332667 5.5485401 325788.44 3 6 -Loop time of 0.0286081 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 -Loop time of 0.275685 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 - 87058 478.57944 -3217.9192 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.18966666 0.00097636059 2.332667 5.5485401 330047.59 3 6 -Loop time of 0.0299653 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 -Loop time of 0.273963 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 - 88050 515.63138 -3217.9192 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18816581 0.00096536059 2.332667 5.5485401 337304.34 3 6 -Loop time of 0.0262729 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 - 89000 520.37063 -3197.8234 0 1 0.92013924 262 275 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 3 6 -Loop time of 0.276247 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 89000 520.37063 -3197.8234 0 1 0.92013924 262 275 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 3 6 - 89052 520.37063 -3217.9192 0 1 0.92013924 262 275 5.9965398 0.19137133 0.00111171 2.332667 5.5485401 339909.57 3 6 -Loop time of 0.0270152 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 89000 520.37063 -3197.8234 0.34652166 3110.1454 0.16621101 111 112 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 4 8 - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 -Loop time of 0.272635 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 - 90058 455.69218 -3217.9192 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.19037731 0.0010992916 2.332667 5.5485401 345606.41 4 8 -Loop time of 0.0304691 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 -Loop time of 0.272004 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 - 91051 506.17768 -3217.9192 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18972883 0.0010873027 2.332667 5.5485401 350825.27 4 8 -Loop time of 0.0266677 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 -Loop time of 0.271163 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 - 92060 478.3025 -3217.9192 0 1 0.30393958 544 556 5.9965398 0.19184228 0.0010753856 2.332667 5.5485401 352816.62 4 8 -Loop time of 0.0311572 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 -Loop time of 0.272074 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 - 93056 485.23153 -3217.9192 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.19408743 0.0010638755 2.332667 5.5485401 354391.05 4 8 -Loop time of 0.0298992 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 -Loop time of 0.272173 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 - 94061 499.72991 -3217.9192 0 1 0.30394408 544 556 5.9965398 0.19431008 0.0010525085 2.332667 5.5485401 360147.54 4 8 -Loop time of 0.0319443 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 -Loop time of 0.273026 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 - 95060 509.83941 -3217.9192 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.1966863 0.0010414475 2.332667 5.5485401 360599.28 4 8 -Loop time of 0.031275 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 -Loop time of 0.272012 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 - 96053 486.83779 -3217.9192 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19610007 0.001030681 2.332667 5.5485401 365489.89 4 8 -Loop time of 0.0279008 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 -Loop time of 0.271972 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 - 97052 499.91835 -3217.9192 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19481309 0.0010200717 2.332667 5.5485401 372336.45 4 8 -Loop time of 0.0270085 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 -Loop time of 0.275821 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 - 98054 547.56456 -3217.9192 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1956371 0.0010096477 2.332667 5.5485401 377711.41 4 8 -Loop time of 0.0288118 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 -Loop time of 0.273905 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 - 99053 504.19627 -3217.9192 0 1 0.33814873 287 276 5.9965398 0.19506729 0.00099946493 2.332667 5.5485401 381676.19 4 8 -Loop time of 0.0270357 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 - 100000 542.04702 -3198.2211 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19442 0.00099 2.332667 5.5485401 385211.4 4 8 -Loop time of 0.273417 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 100000 542.04702 -3198.2211 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19442 0.00099 2.332667 5.5485401 385211.4 4 8 - 100060 542.04702 -3217.9192 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19430342 0.00098940636 2.332667 5.5485401 385211.4 4 8 -Loop time of 0.0298654 on 4 procs for 60 steps with 577 atoms - -Final hyper stats ... - -Cummulative quantities for fix hyper: - hyper time = 385211 - time boost factor = 770.423 - event timesteps = 4 - # of atoms in events = 8 -Quantities for this hyper run: - event timesteps = 4 - # of atoms in events = 8 - max length of any bond = 5.54854 - max drift distance of any atom = 2.33267 - fraction of biased bonds with zero bias = 0.19442 - fraction of biased bonds with negative strain = 0.00099 -Current quantities: - ave bonds/atom = 5.99654 - -Loop time of 31.4977 on 4 procs for 100000 steps with 577 atoms - -Performance: 1371.531 ns/day, 0.017 hours/ns, 3174.839 timesteps/s -101.1% CPU use with 4 MPI tasks x no OpenMP threads - -Hyper stats: - Dynamics time (%) = 28.1374 (89.3318) - Quench time (%) = 2.9881 (9.48673) - Other time (%) = 0.783587 (2.48776) - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 23.341 | 23.526 | 23.801 | 3.6 | 74.69 -Neigh | 1.4987 | 1.5551 | 1.628 | 4.0 | 4.94 -Comm | 3.1241 | 3.1892 | 3.2505 | 3.2 | 10.13 -Output | 0 | 0.0014506 | 0.0033743 | 3.9 | 0.00 -Modify | 2.2355 | 2.4419 | 2.5791 | 8.1 | 7.75 -Other | | 0.7836 | | | 2.49 - -Nlocal: 144.25 ave 152 max 139 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 533.25 ave 538 max 526 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 3368.25 ave 3528 max 3240 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 13473 -Ave neighs/atom = 23.3501 -Neighbor list builds = 10072 -Dangerous builds = 0 -Total wall time: 0:00:31 diff --git a/examples/hyper/log.9Jan20.hyper.local.g++.4 b/examples/hyper/log.9Jan20.hyper.local.g++.4 deleted file mode 100644 index 6ef7a76365..0000000000 --- a/examples/hyper/log.9Jan20.hyper.local.g++.4 +++ /dev/null @@ -1,646 +0,0 @@ -LAMMPS (09 Jan 2020) -# 3d EAM surface for local HD - -# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 -# hop event on (100) surface is same distance -# exchange event is 2 atoms moving same distance - -variable Tequil index 400.0 -variable Vmax index 0.4 -variable qfactor index 0.3 -variable cutbond index 3.2 -variable Dcut index 10.0 -variable cutevent index 1.1 -variable alpha index 200.0 -variable boost index 4000.0 -variable ghostcut index 12.0 -variable steps index 2000 -variable nevent index 100 -variable nx index 2 -variable ny index 2 -variable zoom index 1.8 -variable seed index 3875984 -variable tol index 1.0e-15 -variable add index 50 - -units metal -atom_style atomic -atom_modify map array -boundary p p p -comm_modify cutoff ${ghostcut} -comm_modify cutoff 12.0 - -lattice fcc 3.92 -Lattice spacing in x,y,z = 3.92 3.92 3.92 -region box block 0 6 0 6 0 4 -create_box 2 box -Created orthogonal box = (0 0 0) to (23.52 23.52 15.68) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 576 atoms - create_atoms CPU = 0 secs - -mass * 1.0 - -change_box all z final -0.1 5.0 boundary p p f - orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6) - -# replicate in xy - -replicate ${nx} ${ny} 1 -replicate 2 ${ny} 1 -replicate 2 2 1 - orthogonal box = (0 0 -0.392) to (47.04 47.04 19.6) - 2 by 2 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.00200009 secs - -# add adatoms - -include adatoms.list.${add} -include adatoms.list.50 -create_atoms 1 single 5 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4.5 7.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 5 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 7.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 10.5 5.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 4.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 11 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 5.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1.5 6.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7 2 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 9 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 10 7 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 9.5 2.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 6.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 3.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8.5 4.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 0.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8.5 11.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 3 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 8.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 11 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 1 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 11 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 11.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 7 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 2 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8 4 4 -Created 1 atoms - create_atoms CPU = 0 secs - -# define frozen substrate and mobile atoms - -region base block INF INF INF INF 0 1.8 -set region base type 2 - 1152 settings made for type -group base type 2 -1152 atoms in group base -group mobile type 1 -1202 atoms in group mobile - -# pair style - -pair_style eam/alloy -pair_coeff * * ptvoterlammps.eam Pt Pt - -neighbor 0.5 bin -neigh_modify every 1 delay 5 check yes - -fix 1 mobile nve -fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes - -timestep 0.005 - -compute tmobile mobile temp - -thermo 100 -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -# thermal equilibration - -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 12 - binsize = 3.03792, bins = 16 16 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -13067.188 0 -13067.188 -53763.139 - 100 216.49187 -13065.694 0 -13032.085 -24077.115 - 200 285.11905 -13057.047 0 -13012.785 -38815.844 - 300 321.67264 -13048.005 0 -12998.068 -29296.124 - 400 352.90893 -13045.707 0 -12990.92 -34630.884 - 500 371.9393 -13041.234 0 -12983.494 -28913.827 - 600 379.08135 -13040.06 0 -12981.211 -33399.8 - 700 388.73836 -13039.691 0 -12979.343 -29446.954 - 800 402.13628 -13040.606 0 -12978.178 -33026.861 - 900 389.43806 -13036.884 0 -12976.427 -30328.658 - 1000 388.66198 -13037.479 0 -12977.142 -30859.145 -Loop time of 1.28003 on 4 procs for 1000 steps with 2354 atoms - -Performance: 337.492 ns/day, 0.071 hours/ns, 781.232 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 | 1.054 | 1.077 | 1.094 | 1.6 | 84.14 -Neigh | 0.054002 | 0.056502 | 0.060002 | 1.0 | 4.41 -Comm | 0.087002 | 0.11025 | 0.133 | 5.6 | 8.61 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.031003 | 0.031502 | 0.032002 | 0.3 | 2.46 -Other | | 0.00475 | | | 0.37 - -Nlocal: 588.5 ave 592 max 581 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 1964 ave 1973 max 1959 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 14148.8 ave 14283 max 13931 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 56595 -Ave neighs/atom = 24.0421 -Neighbor list builds = 91 -Dangerous builds = 0 -reset_timestep 0 - -# pin base so will not move during quenches - -fix freeze base setforce 0.0 0.0 0.0 - -# event detection - -compute event all event/displace ${cutevent} -compute event all event/displace 1.1 - -# hyper/local - -fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0 - -# thermo output - -thermo_style custom step temp pe f_HL f_HL[*] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708) - -thermo_modify lost ignore -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -thermo ${nevent} -thermo 100 - -# dump - -region substrate block INF INF INF INF 1.8 3.8 -region adatoms block INF INF INF INF 3.8 INF -variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) - -dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green - -# run - -hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1 -WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 12 - binsize = 3.03792, bins = 16 16 7 - 3 neighbor lists, perpetual/occasional/extra = 1 2 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix hyper/local, occasional - attributes: full, newton on, cut 10 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) fix hyper/local, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 6.666 | 6.666 | 6.666 Mbytes -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0 - 77 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1540 0 0 0 1 0 -Loop time of 0.179004 on 4 procs for 77 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 0 388.66198 -13037.479 2.1560984 0 7 0.19075508 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.205 0 - 100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0 - 167 398.83324 -13101.057 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 2.8922156 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 3340 0 0 0 8152.8259 0 -Loop time of 0.127003 on 4 procs for 67 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 100 398.83324 -13036.879 2.1055533 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8129.9856 0 - 200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1 - 270 389.68041 -13101.057 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 4.0222222 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 5400 0 0 0 3361.4715 1 -Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 200 389.68041 -13036.5 1.3143057 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3356.2384 1 - 300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1 - 375 410.34512 -13101.057 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 4.352 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 7500 0 0 0 4213.1218 1 -Loop time of 0.143004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 300 410.34512 -13036.301 1.3677058 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4207.0688 1 - 400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3 -Loop time of 0.126003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3 - 471 408.54896 -13101.694 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 4.5562633 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 9420 0 0 0 3865.6547 3 -Loop time of 0.131003 on 4 procs for 71 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 400 408.54896 -13036.835 1.090341 4171.5126 6 0.33910027 0.4 0.99116994 0.95644819 1.0207114 5.9284526 1380.3372 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 2.7381277 0 0 0 0 8000 1 1 3 3863.7908 2 - 500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0 - 569 408.04798 -13101.694 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 4.9472759 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 11380 1 1 3 4184.3452 0 -Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 500 408.04798 -13035.819 1.8872278 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4177.8105 0 - 600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1 - 669 419.0918 -13101.694 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.1554559 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 13380 1 1 3 4375.7612 1 -Loop time of 0.131003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 600 419.0918 -13035.34 1.0949592 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4366.2434 1 - 700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0 - 775 404.99792 -13101.694 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.2167742 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 15500 1 1 3 5897.4776 0 -Loop time of 0.166004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 700 404.99792 -13038.375 1.7495648 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5888.5728 0 - 800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1 -Loop time of 0.245005 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1 - 869 421.10795 -13101.694 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.3509781 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 17380 1 1 3 3122.0342 1 -Loop time of 0.180005 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 800 421.10795 -13037.462 1.8512626 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3118.9745 1 - 900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0 -Loop time of 0.158003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0 - 969 424.48211 -13101.694 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.4344685 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 19380 1 1 3 1803.828 0 -Loop time of 0.165004 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 900 424.48211 -13036.231 1.5462201 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.5841 0 - 1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0 -Loop time of 0.159004 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0 - 1070 392.14281 -13101.694 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.4785047 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 21400 1 1 3 6648.5089 0 -Loop time of 0.167004 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1000 392.14281 -13033.226 1.3113308 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6627.3707 0 - 1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2 -Loop time of 0.143003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2 - 1170 403.51397 -13101.694 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.5376068 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 23400 1 1 3 1724.5221 2 -Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1100 403.51397 -13035.66 0.54686188 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1722.7748 2 - 1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1 - 1275 407.58933 -13101.694 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.5419608 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 25500 1 1 3 3708.6014 1 -Loop time of 0.147004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1200 407.58933 -13037.757 0.83600436 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3695.4259 1 - 1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2 - 1379 397.34752 -13102.882 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.5736041 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 27580 1 1 3 2236.4525 2 -Loop time of 0.130003 on 4 procs for 79 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1300 397.34752 -13035.27 0.8513344 3888.4728 5 0.43479061 0.4 0.99706967 0.93577374 1.0582257 5.9301165 1379.4348 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7473869 0 0 0 0 26000 2 2 7 1674.6282 2 - 1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0 -Loop time of 0.145003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0 - 1471 406.75788 -13102.882 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.6152277 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 29420 2 2 7 1900.8002 0 -Loop time of 0.134003 on 4 procs for 71 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1400 406.75788 -13035.822 0.98339747 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1898.7054 0 - 1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0 -Loop time of 0.124003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0 - 1568 403.04712 -13102.882 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.6575255 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 31360 2 2 7 4239.5287 0 -Loop time of 0.135003 on 4 procs for 68 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1500 403.04712 -13038.033 1.7733495 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4227.4184 0 - 1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1 -Loop time of 0.132003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1 - 1669 413.63587 -13102.882 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.6884362 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 33380 2 2 7 822.48747 1 -Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1600 413.63587 -13039.863 0.67707996 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.44597 1 - 1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0 - 1770 410.04422 -13102.882 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.7084746 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 35400 2 2 7 1041.7855 0 -Loop time of 0.145004 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1700 410.04422 -13040.035 1.0191295 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.6898 0 - 1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0 -Loop time of 0.157003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0 - 1868 413.56333 -13102.882 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.7205567 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 37360 2 2 7 7008.708 0 -Loop time of 0.143003 on 4 procs for 68 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1800 413.56333 -13039.872 1.6703547 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 6990.9088 0 - 1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0 -Loop time of 0.161004 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0 - 1970 389.96327 -13102.882 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.7532995 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 39400 2 2 7 102.84786 0 -Loop time of 0.221005 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1900 389.96327 -13036.384 0.50421483 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.91265 0 - 2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1 -Loop time of 0.125003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1 - 2074 397.57054 -13102.882 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.768081 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 41480 2 2 7 2970.9196 1 -Loop time of 0.138003 on 4 procs for 74 steps with 2354 atoms - -Final hyper stats ... - -Cummulative quantities for fix hyper: - hyper time = 40000 - time boost factor = 4000 - event timesteps = 2 - # of atoms in events = 2 -Quantities for this hyper run: - event timesteps = 2 - # of atoms in events = 2 - max length of any bond = 4.10482 - max drift distance of any atom = 2.74739 - fraction of biased bonds with zero bias = 0.0947087 - fraction of biased bonds with negative strain = 0.00133746 -Current quantities: - ave bonds/atom = 5.93012 -Cummulative quantities specific to fix hyper/local: - # of new bonds formed = 7 - max bonds/atom = 12 -Quantities for this hyper run specific to fix hyper/local: - ave boost for all bonds/step = 3740.86 - ave biased bonds/step = 5.9815 - ave bias coeff of all bonds = 0.996124 - min bias coeff of any bond = 0.925245 - max bias coeff of any bond = 1.08998 - max dist from my subbox of any non-maxstrain bond ghost atom = 0 - max dist from my box of any bond ghost atom = 0 - count of bond ghost neighbors not found on reneighbor steps = 0 - bias overlaps = 0 - CPU time for bond builds = 0.00900006 -Current quantities specific to fix hyper/local: - neighbor bonds/bond = 1379.43 - ave boost coeff for all bonds = 1.00809 - -Loop time of 6.39915 on 4 procs for 2000 steps with 2354 atoms - -Performance: 135.018 ns/day, 0.178 hours/ns, 312.542 timesteps/s -124.8% CPU use with 4 MPI tasks x no OpenMP threads - -Hyper stats: - Dynamics time (%) = 2.82706 (44.1788) - Quench time (%) = 2.94107 (45.9603) - Other time (%) = 0.559511 (8.74353) - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.2581 | 4.3754 | 4.4861 | 4.4 | 68.37 -Neigh | 0.165 | 0.171 | 0.178 | 1.1 | 2.67 -Comm | 0.40501 | 0.50426 | 0.58801 | 9.7 | 7.88 -Output | 0 | 0.00049996 | 0.0019999 | 0.0 | 0.01 -Modify | 0.74901 | 0.78851 | 0.82701 | 3.4 | 12.32 -Other | | 0.5595 | | | 8.74 - -Nlocal: 588.5 ave 610 max 570 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1965.75 ave 1984 max 1944 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 13783.2 ave 14264 max 13396 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 136894 ave 139463 max 134036 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 547576 -Ave neighs/atom = 232.615 -Neighbor list builds = 192 -Dangerous builds = 0 -Total wall time: 0:00:08 diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index dc53de0a12..cf5f06c64c 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -4,7 +4,11 @@ ifndef KOKKOS_PATH KOKKOS_PATH=../../lib/kokkos endif + CXXFLAGS=$(CCFLAGS) +ifeq ($(mode),shared) +CXXFLAGS += $(SHFLAGS) +endif KOKKOS_VERSION_MAJOR = 3 KOKKOS_VERSION_MINOR = 1 @@ -14,13 +18,13 @@ KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MIN # Options: Cuda,HIP,ROCm,OpenMP,Pthread,Serial KOKKOS_DEVICES ?= "OpenMP" #KOKKOS_DEVICES ?= "Pthread" -# Options: +# Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75 # ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2 # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Vega900,Vega906 -# AMD-CPUS: AMDAVX,Ryzen,EPYC +# AMD-CPUS: AMDAVX,EPYC KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" @@ -47,11 +51,15 @@ KOKKOS_HIP_OPTIONS ?= "" # Options: enable_async_dispatch KOKKOS_HPX_OPTIONS ?= "" +# Helper functions for conversion to upper case +uppercase_TABLE:=a,A b,B c,C d,D e,E f,F g,G h,H i,I j,J k,K l,L m,M n,N o,O p,P q,Q r,R s,S t,T u,U v,V w,W x,X y,Y z,Z +uppercase_internal=$(if $1,$$(subst $(firstword $1),$(call uppercase_internal,$(wordlist 2,$(words $1),$1),$2)),$2) +uppercase=$(eval uppercase_RESULT:=$(call uppercase_internal,$(uppercase_TABLE),$1))$(uppercase_RESULT) # Return a 1 if a string contains a substring and 0 if not # Note the search string should be without '"' # Example: $(call kokkos_has_string,"hwloc,librt",hwloc) # Will return a 1 -kokkos_has_string=$(if $(findstring $2,$1),1,0) +kokkos_has_string=$(if $(findstring $(call uppercase,$2),$(call uppercase,$1)),1,0) # Returns 1 if the path exists, 0 otherwise # Example: $(call kokkos_path_exists,/path/to/file) # Will return a 1 if /path/to/file exists @@ -336,9 +344,9 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -353,9 +361,9 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -386,7 +394,6 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ # AMD based. KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) -KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen) KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),EPYC) KOKKOS_INTERNAL_USE_ARCH_VEGA900 := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega900) KOKKOS_INTERNAL_USE_ARCH_VEGA906 := $(call kokkos_has_string,$(KOKKOS_ARCH),Vega906) @@ -466,7 +473,7 @@ tmp := $(call kokkos_append_header,'\#endif') tmp := $(call kokkos_append_header,"") tmp := $(call kokkos_append_header,"\#define KOKKOS_VERSION $(KOKKOS_VERSION)") tmp := $(call kokkos_append_header,"") - + tmp := $(call kokkos_append_header,"/* Execution Spaces */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) @@ -1015,8 +1022,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA_ARCH), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch else ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch - KOKKOS_CXXFLAGS += -x cuda + KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch + KOKKOS_CXXFLAGS += -x cuda else $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang (got version string $(KOKKOS_CXX_VERSION)) ) endif diff --git a/potentials/ffield.comb b/potentials/ffield.comb index 0ff3c16835..9edc478afd 100644 --- a/potentials/ffield.comb +++ b/potentials/ffield.comb @@ -19,13 +19,13 @@ # 27 entries for a system containing three elements A, B and C # These entries are in LAMMPS "metal" units # -Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 -U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 +U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520 0 0.009410 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 # Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 diff --git a/src/.gitignore b/src/.gitignore index 4fe7d9c06c..46daf55393 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -645,6 +645,8 @@ /fix_oneway.h /fix_orient_bcc.cpp /fix_orient_bcc.h +/fix_orient_eco.cpp +/fix_orient_eco.h /fix_orient_fcc.cpp /fix_orient_fcc.h /fix_peri_neigh.cpp diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index 097c8fe387..7feec1a4b3 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -224,7 +224,7 @@ double BondClass2::single(int type, double rsq, int /*i*/, int /*j*/, double &ff /* ---------------------------------------------------------------------- */ -void *BondClass2::extract( char *str, int &dim ) +void *BondClass2::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"r0")==0) return (void*) r0; diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index fb7eb884df..f83fecfce0 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -35,7 +35,7 @@ class BondClass2 : public Bond { virtual void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double *r0,*k2,*k3,*k4; diff --git a/src/Depend.sh b/src/Depend.sh index b7ee740c52..a6351e7b13 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -69,6 +69,7 @@ if (test $1 = "DIPOLE") then fi if (test $1 = "GRANULAR") then + depend KOKKOS depend USER-OMP fi diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 266a79bc3c..1fbdbf9ba8 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -31,11 +31,11 @@ #include "domain.h" #include "utils.h" #include "suffix.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // External functions from cuda library for atom decomposition int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, @@ -369,94 +369,107 @@ void PairEAMAlloyGPU::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = fopen(filename,"r"); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ( (words[nwords++] = strtok(NULL," \t\n\r\f")) ) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 2bd5a53324..a316d08c54 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -30,11 +30,12 @@ #include "gpu_extra.h" #include "domain.h" #include "suffix.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // External functions from cuda library for atom decomposition int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, @@ -368,99 +369,113 @@ void PairEAMFSGPU::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index e5ed1579ba..c856b8ff5f 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -370,7 +370,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : vshear = force->numeric(FLERR,arg[iarg+2]); wshear = 1; iarg += 3; - } else if (strcmp(arg[iarg],"store_contacts") == 0) { + } else if (strcmp(arg[iarg],"contacts") == 0) { peratom_flag = 1; size_peratom_cols = 8; peratom_freq = 1; @@ -426,10 +426,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : } if (peratom_flag) { - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) - for (int m = 0; m < size_peratom_cols; m++) - array_atom[i][m] = 0.0; + clear_stored_contacts(); } time_origin = update->ntimestep; @@ -596,6 +593,10 @@ void FixWallGran::post_force(int /*vflag*/) rwall = 0.0; + if (peratom_flag) { + clear_stored_contacts(); + } + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -668,7 +669,7 @@ void FixWallGran::post_force(int /*vflag*/) // store contact info if (peratom_flag) { - array_atom[i][0] = (double)atom->tag[i]; + array_atom[i][0] = 1.0; array_atom[i][4] = x[i][0] - dx; array_atom[i][5] = x[i][1] - dy; array_atom[i][6] = x[i][2] - dz; @@ -702,6 +703,15 @@ void FixWallGran::post_force(int /*vflag*/) } } +void FixWallGran::clear_stored_contacts() { + const int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + for (int m = 0; m < size_peratom_cols; m++) { + array_atom[i][m] = 0.0; + } + } +} + /* ---------------------------------------------------------------------- */ void FixWallGran::post_force_respa(int vflag, int ilevel, int /*iloop*/) diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index f147e29433..3aa518209a 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -110,6 +110,8 @@ class FixWallGran : public Fix { // store particle interactions int store; + + void clear_stored_contacts(); }; } diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 95553b83b7..7ccd90ebf8 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -178,6 +178,10 @@ void FixWallGranRegion::post_force(int /*vflag*/) region->set_velocity(); } + if (peratom_flag) { + clear_stored_contacts(); + } + for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (!region->match(x[i][0],x[i][1],x[i][2])) continue; diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 1d3830c275..57112997ab 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -57,6 +57,8 @@ ------------------------------------------------------------------------- */ #include "kim_init.h" +#include "fix_store_kim.h" +#include "kim_units.h" #include #include #include @@ -71,8 +73,8 @@ #include "input.h" #include "variable.h" #include "citeme.h" -#include "fix_store_kim.h" -#include "kim_units.h" +#include "utils.h" +#include "fmt/format.h" extern "C" { #include "KIM_SimulatorHeaders.h" @@ -275,7 +277,7 @@ void KimInit::determine_model_type_and_units(char * model_name, std::string mesg("Incompatible units for KIM Simulator Model, " "required units = "); mesg += *model_units; - error->all(FLERR,mesg.c_str()); + error->all(FLERR,mesg); } } } @@ -302,7 +304,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM fix_store->setptr("model_units", (void *) model_units); // Begin output to log file - kim_init_log_delimiter("begin"); + input->write_echo("#=== BEGIN kim-init ==========================================\n"); int kimerror; KIM_SimulatorModel * simulatorModel; @@ -328,8 +330,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM mesg += "\n"; mesg += "#\n"; - if (screen) fputs(mesg.c_str(),screen); - if (logfile) fputs(mesg.c_str(),logfile); + utils::logmesg(lmp,mesg); } fix_store->setptr("simulator_model", (void *) simulatorModel); @@ -346,7 +347,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM std::string cmd("units "); cmd += model_units; - input->one(cmd.c_str()); + input->one(cmd); if (model_type == SM) { int sim_fields, sim_lines; @@ -423,37 +424,14 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM mesg += "\n"; } } - else - mesg += "No mutable parameters. \n"; + else mesg += "No mutable parameters. \n"; KIM_Model_Destroy(&pkim); - - if (comm->me == 0) - { - input->write_echo(mesg.c_str()); - } + input->write_echo(mesg); } // End output to log file - kim_init_log_delimiter("end"); - -} - -/* ---------------------------------------------------------------------- */ - -void KimInit::kim_init_log_delimiter(std::string const &begin_end) const -{ - if (comm->me == 0) { - std::string mesg; - if (begin_end == "begin") - mesg = - "#=== BEGIN kim-init ==========================================\n"; - else if (begin_end == "end") - mesg = - "#=== END kim-init ============================================\n\n"; - - input->write_echo(mesg.c_str()); - } + input->write_echo("#=== END kim-init ============================================\n\n"); } /* ---------------------------------------------------------------------- */ @@ -493,14 +471,8 @@ void KimInit::do_variables(char *user_units, char *model_units) (char *)"efield", (char *)"density"}; - if (comm->me == 0) { - std::string mesg("# Conversion factors from "); - mesg += from; - mesg += " to "; - mesg += to; - mesg += ":\n"; - input->write_echo(mesg.c_str()); - } + input->write_echo(fmt::format("# Conversion factors from {} to {}:\n", + from,to)); for (int i = 0; i < nunits; i++) { var_str = std::string("_u_") + std::string(units[i]); @@ -514,58 +486,43 @@ void KimInit::do_variables(char *user_units, char *model_units) from, to, conversion_factor); - if (ier != 0) { - std::string err = std::string("Unable to obtain conversion factor: ") + - "unit = " + units[i] + "; " - "from = " + from + "; " - "to = " + to + "."; - error->all(FLERR,err.c_str()); - } + if (ier != 0) + error->all(FLERR,fmt::format("Unable to obtain conversion factor: " + "unit = {}; from = {}; to = {}.", + units[i], from, to)); + variable->internal_set(v_unit,conversion_factor); - if (comm->me == 0) { - std::stringstream mesg; - mesg << "variable " << std::setw(15) << std::left << var_str - << " internal " - << std::setprecision(12) << std::scientific << conversion_factor - << std::endl; - input->write_echo(mesg.str().c_str()); - } + input->write_echo(fmt::format("variable {:<15s} internal {:<15.12e}\n", + var_str, conversion_factor)); } - if (comm->me == 0) input->write_echo("#\n"); + input->write_echo("#\n"); } /* ---------------------------------------------------------------------- */ -void KimInit::write_log_cite(char * model_name) +void KimInit::write_log_cite(const std::string &model_name) { KIM_Collections * coll; int err = KIM_Collections_Create(&coll); if (err) return; int extent; - if (model_type == MO) - { + if (model_type == MO) { err = KIM_Collections_CacheListOfItemMetadataFiles( - coll,KIM_COLLECTION_ITEM_TYPE_portableModel,model_name,&extent); - } - else if (model_type == SM) - { + coll,KIM_COLLECTION_ITEM_TYPE_portableModel,model_name.c_str(),&extent); + } else if (model_type == SM) { err = KIM_Collections_CacheListOfItemMetadataFiles( - coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name,&extent); - } - else - { + coll,KIM_COLLECTION_ITEM_TYPE_simulatorModel,model_name.c_str(),&extent); + } else { error->all(FLERR,"Unknown model type."); } - if (err) - { + if (err) { KIM_Collections_Destroy(&coll); return; } - for (int i = 0; i < extent;++i) - { + for (int i = 0; i < extent;++i) { char const * fileName; int availableAsString; char const * fileString; @@ -573,8 +530,7 @@ void KimInit::write_log_cite(char * model_name) coll,i,&fileName,NULL,NULL,&availableAsString,&fileString); if (err) continue; - if (0 == strncmp("kimcite",fileName,7)) - { + if (0 == strncmp("kimcite",fileName,7)) { if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString); } } diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 7d06896215..a38757b375 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -83,10 +83,9 @@ class KimInit : protected Pointers { bool unit_conversion_mode; void determine_model_type_and_units(char *, char *, char **, KIM_Model *&); - void write_log_cite(char *); + void write_log_cite(const std::string &); void do_init(char *, char *, char *, KIM_Model *&); void do_variables(char*, char*); - void kim_init_log_delimiter(std::string const &begin_end) const; }; } diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index d0aa0e3c4e..ad858bd913 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -99,24 +99,6 @@ void KimInteractions::command(int narg, char **arg) /* ---------------------------------------------------------------------- */ -void KimInteractions::kim_interactions_log_delimiter( - std::string const begin_end) const -{ - if (comm->me == 0) { - std::string mesg; - if (begin_end == "begin") - mesg = - "#=== BEGIN kim_interactions ==================================\n"; - else if (begin_end == "end") - mesg = - "#=== END kim_interactions ====================================\n\n"; - - input->write_echo(mesg.c_str()); - } -} - -/* ---------------------------------------------------------------------- */ - void KimInteractions::do_setup(int narg, char **arg) { bool fixed_types; @@ -145,7 +127,7 @@ void KimInteractions::do_setup(int narg, char **arg) } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'"); // Begin output to log file - kim_interactions_log_delimiter("begin"); + input->write_echo("#=== BEGIN kim_interactions ==================================\n"); if (simulatorModel) { @@ -167,7 +149,7 @@ void KimInteractions::do_setup(int narg, char **arg) simulatorModel,"atom-type-num-list",atom_type_num_list.c_str()); KIM_SimulatorModel_CloseTemplateMap(simulatorModel); - int len = strlen(atom_type_sym_list.c_str())+1; + int len = atom_type_sym_list.size()+1; char *strbuf = new char[len]; char *strword; @@ -192,7 +174,7 @@ void KimInteractions::do_setup(int narg, char **arg) std::string msg("Species '"); msg += strword; msg += "' is not supported by this KIM Simulator Model"; - error->all(FLERR,msg.c_str()); + error->all(FLERR,msg); } strword = strtok(NULL," \t"); } @@ -276,13 +258,12 @@ void KimInteractions::do_setup(int narg, char **arg) cmd2 += " "; } - input->one(cmd1.c_str()); - input->one(cmd2.c_str()); + input->one(cmd1); + input->one(cmd2); } // End output to log file - kim_interactions_log_delimiter("end"); - + input->write_echo("#=== END kim_interactions ====================================\n\n"); } /* ---------------------------------------------------------------------- */ @@ -377,7 +358,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons /* ---------------------------------------------------------------------- */ -int KimInteractions::species_to_atomic_no(std::string const species) const +int KimInteractions::species_to_atomic_no(const std::string &species) const { if (species == "H") return 1; else if (species == "He") return 2; diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index ffec48adab..0bcfd91307 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -76,9 +76,8 @@ class KimInteractions : protected Pointers { void command(int, char **); private: void do_setup(int, char **); - int species_to_atomic_no(std::string const species) const; + int species_to_atomic_no(const std::string &species) const; void KIM_SET_TYPE_PARAMETERS(char const *const input_line) const; - void kim_interactions_log_delimiter(std::string const begin_end) const; }; } diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index f5a154f2d9..319ca8da98 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -56,6 +56,8 @@ ------------------------------------------------------------------------- */ #include "kim_param.h" +#include "fix_store_kim.h" +#include "pair_kim.h" #include #include #include @@ -66,8 +68,7 @@ #include "modify.h" #include "variable.h" #include "force.h" -#include "fix_store_kim.h" -#include "pair_kim.h" +#include "fmt/format.h" extern "C" { @@ -157,13 +158,12 @@ void KimParam::command(int narg, char **arg) if (narg < 4) error->all(FLERR, "Illegal kim_param command"); - kim_param_get = (strcmp(arg[0], "get") == 0); - kim_param_set = (strcmp(arg[0], "set") == 0); + std::string kim_param_get_set = arg[0]; - if (!kim_param_get && !kim_param_set) { + if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) { std::string msg("Incorrect arguments in kim_param command.\n"); msg += "'kim_param get/set' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Check if we called a kim_init command @@ -193,7 +193,8 @@ void KimParam::command(int narg, char **arg) else error->all(FLERR, "Must use 'kim_init' before 'kim_param'"); - kim_param_log_delimiter("begin"); + input->write_echo(fmt::format("#=== BEGIN kim-param {} ===================" + "==================\n",kim_param_get_set)); KIM_Model *pkim = NULL; @@ -211,7 +212,7 @@ void KimParam::command(int narg, char **arg) if (!pkim) error->all(FLERR, "Unable to get the KIM Portable Model."); - if (kim_param_set) { + if (kim_param_get_set == "set") { atom_type_list = pairKIM->get_atom_type_list(); if (atom_type_list.empty()) error->all(FLERR, "The requested atom type list is empty."); @@ -220,12 +221,12 @@ void KimParam::command(int narg, char **arg) error->all(FLERR, "Pair style is defined," " but there is no match for kim style in lammps."); } else { - if (kim_param_set) { + if (kim_param_get_set == "set") { std::string msg("Wrong kim_param set command.\n"); msg += "To set the new parameter values, pair style must be assigned.\n"; msg += "Must use 'kim_interactions' or"; msg += "'pair_style kim ' before 'kim_param set'"; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } else { KIM_LengthUnit lengthUnit; KIM_EnergyUnit energyUnit; @@ -259,7 +260,7 @@ void KimParam::command(int narg, char **arg) KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters); if (numberOfParameters) { // Get the parameters - if (kim_param_get) { + if (kim_param_get_set == "get") { // Parameter name char *paramname = NULL; // Variable name @@ -296,7 +297,7 @@ void KimParam::command(int narg, char **arg) msg += "This Model does not have the requested '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Get the index_range for the requested parameter @@ -313,7 +314,7 @@ void KimParam::command(int narg, char **arg) msg += "Expected integer parameter(s) instead of '"; msg += argtostr; msg += "' in index_range."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } std::string::size_type npos = argtostr.find(':'); @@ -330,7 +331,7 @@ void KimParam::command(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::stringstream str(argtostr); @@ -342,7 +343,7 @@ void KimParam::command(int narg, char **arg) msg += "' with the extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } nubound = nlbound; } @@ -350,7 +351,7 @@ void KimParam::command(int narg, char **arg) std::string msg("Wrong number of arguments in "); msg += "kim_param get command.\n"; msg += "Index range after parameter name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } int const nvars = nubound - nlbound + 1; @@ -363,7 +364,7 @@ void KimParam::command(int narg, char **arg) std::string msg("Wrong number of arguments in "); msg += "kim_param get command.\n"; msg += "The LAMMPS variable name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // indicator flag for list request @@ -400,7 +401,7 @@ void KimParam::command(int narg, char **arg) msg += "' variable names or '"; msg += varname; msg += " split' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::string msg("Wrong number of arguments in "); @@ -410,7 +411,7 @@ void KimParam::command(int narg, char **arg) msg += "' variable names or '"; msg += varname; msg += " split/list' is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { varsname = new char *[1]; @@ -524,7 +525,7 @@ void KimParam::command(int narg, char **arg) set_cmd += " "; set_cmd += arg[i]; } - input->one(set_cmd.c_str()); + input->one(set_cmd); } } else error->all(FLERR, "This model has No mutable parameters."); @@ -532,38 +533,17 @@ void KimParam::command(int narg, char **arg) if (!isPairStyleAssigned) KIM_Model_Destroy(&pkim); - kim_param_log_delimiter("end"); + input->write_echo(fmt::format("#=== END kim-param {} =====================" + "==================\n",kim_param_get_set)); } /* ---------------------------------------------------------------------- */ -void KimParam::kim_param_log_delimiter(std::string const &begin_end) const +void KimParam::echo_var_assign(const std::string &name, + const std::string &value) const { - if (comm->me == 0) { - std::string msg; - if (begin_end == "begin") { - msg = "#=== BEGIN kim-param "; - msg += kim_param_get ? "get " : "set "; - msg += "=====================================\n"; - } else if (begin_end == "end") { - msg = "#=== END kim-param "; - msg += kim_param_get ? "get " : "set "; - msg += "=======================================\n\n"; - } - input->write_echo(msg.c_str()); - } -} - -/* ---------------------------------------------------------------------- */ - -void KimParam::echo_var_assign(std::string const &name, - std::string const &value) const -{ - if (comm->me == 0) { - std::string msg; - msg += "variable " + name + " string " + value + "\n"; - input->write_echo(msg.c_str()); - } + input->write_echo(fmt::format("variable {} string {}\n", + name, value)); } #undef SNUM diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 5a9298628d..61eb09b216 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -80,10 +80,7 @@ public: void command(int, char **); private: - void kim_param_log_delimiter(std::string const &begin_end) const; - - void echo_var_assign(std::string const &name, std::string const &value) - const; + void echo_var_assign(const std::string &name, const std::string &value) const; private: bool kim_param_get; diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index d2f1d145c9..1020f380b7 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -100,13 +100,13 @@ void kimProperty::command(int narg, char **arg) std::string msg("Error incorrect arguments in kim_property command.\n"); msg += "`kim_property create/destroy/modify/remove/dump` "; msg += "is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } if (comm->me == 0) { std::string msg; msg = "#=== kim-property ===========================================\n"; - input->write_echo(msg.c_str()); + input->write_echo(msg); } // Get the kim_str ptr to the data associated with a kim_property_str @@ -464,7 +464,8 @@ void kimProperty::command(int narg, char **arg) error->one(FLERR, "Error Python `kim_property_dump` function " "evaluation failed!"); } - } + } else + pValue = NULL; // Destroy the variable kim_str_cmd[1] = const_cast("delete"); diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 12c93c80c2..b8a125f640 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -56,6 +56,7 @@ ------------------------------------------------------------------------- */ #include "kim_query.h" +#include "fix_store_kim.h" #include #include #include @@ -67,7 +68,7 @@ #include "variable.h" #include "version.h" #include "info.h" -#include "fix_store_kim.h" +#include "fmt/format.h" #if defined(LMP_KIM_CURL) #include @@ -153,7 +154,7 @@ void KimQuery::command(int narg, char **arg) error->all(FLERR,errmsg); } - kim_query_log_delimiter("begin"); + input->write_echo("#=== BEGIN kim-query =========================================\n"); char **varcmd = new char*[3]; varcmd[1] = (char *) "string"; @@ -186,7 +187,7 @@ void KimQuery::command(int narg, char **arg) input->variable->set(3,varcmd); echo_var_assign(varname, value_string); } - kim_query_log_delimiter("end"); + input->write_echo("#=== END kim-query ===========================================\n\n"); delete[] varcmd; delete[] value; @@ -342,29 +343,8 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, /* ---------------------------------------------------------------------- */ -void KimQuery::kim_query_log_delimiter(std::string const begin_end) const +void KimQuery::echo_var_assign(const std::string & name, + const std::string & value) const { - if (comm->me == 0) { - std::string mesg; - if (begin_end == "begin") - mesg = - "#=== BEGIN kim-query =========================================\n"; - else if (begin_end == "end") - mesg = - "#=== END kim-query ===========================================\n\n"; - - input->write_echo(mesg.c_str()); - } -} - -/* ---------------------------------------------------------------------- */ - -void KimQuery::echo_var_assign(std::string const & name, - std::string const & value) const -{ - if (comm->me == 0) { - std::string mesg; - mesg += "variable " + name + " string " + value + "\n"; - input->write_echo(mesg.c_str()); - } + input->write_echo(fmt::format("variable {} string {}\n",name,value)); } diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index 33a37f5131..6888f911f4 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -73,8 +73,7 @@ class KimQuery : protected Pointers { KimQuery(class LAMMPS *lmp) : Pointers(lmp) {}; void command(int, char **); private: - void kim_query_log_delimiter(std::string const begin_end) const; - void echo_var_assign(std::string const & name, std::string const & value) + void echo_var_assign(const std::string &name, const std::string &value) const; }; diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index b059ec0d73..8db1eeff17 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -1370,9 +1370,9 @@ double get_unit_conversion_factor(unit_type &unit_type_enum, // Wrapper to the routine that gets the unit conversion. Translates strings // to enumerations and then call get_unit_conversion_factor() -int lammps_unit_conversion(string const &unit_type_str, - string const &from_system_str, - string const &to_system_str, +int lammps_unit_conversion(const string &unit_type_str, + const string &from_system_str, + const string &to_system_str, double &conversion_factor) { // initialize diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index 97e81a6222..60909e3ce1 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -53,7 +53,7 @@ Designed for use with the kim-api-2.0.2 (and newer) package ------------------------------------------------------------------------- */ -int lammps_unit_conversion(std::string const &unit_type_str, - std::string const &from_system_str, - std::string const &to_system_str, +int lammps_unit_conversion(const std::string &unit_type_str, + const std::string &from_system_str, + const std::string &to_system_str, double &conversion_factor); diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 8ff0ddf455..76c18bb38a 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -429,7 +429,7 @@ void PairKIM::coeff(int narg, char **arg) } else { std::string msg("create_kim_particle_codes: symbol not found: "); msg += lmps_unique_elements[i]; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } // Set the new values for PM parameters @@ -441,7 +441,7 @@ void PairKIM::coeff(int narg, char **arg) if (!numberOfParameters) { std::string msg("Incorrect args for pair coefficients \n"); msg += "This model has No mutable parameters."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } int kimerror; @@ -477,7 +477,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "This Model does not have the requested '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Get the index_range for the requested parameter @@ -493,7 +493,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "Expected integer parameter(s) instead of '"; msg += argtostr; msg += "' in index_range."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } std::string::size_type npos = argtostr.find(':'); @@ -510,7 +510,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } else { std::stringstream str(argtostr); @@ -522,7 +522,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' parameter with extent of '"; msg += SNUM(extent); msg += "' ."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } nubound = nlbound; } @@ -530,7 +530,7 @@ void PairKIM::coeff(int narg, char **arg) std::string msg = "Wrong number of arguments for pair coefficients.\n"; msg += "Index range after parameter name is mandatory."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } // Parameter values @@ -561,7 +561,7 @@ void PairKIM::coeff(int narg, char **arg) msg += "' values are requested for '"; msg += paramname; msg += "' parameter."; - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } @@ -1122,7 +1122,7 @@ void PairKIM::set_kim_model_has_flags() KIM_SUPPORT_STATUS_required)) { std::string msg("KIM Model requires unsupported compute argument: "); msg += KIM_ComputeArgumentName_ToString(computeArgumentName); - error->all(FLERR, msg.c_str()); + error->all(FLERR, msg); } } diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 49fdbb95bb..e826a7c392 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -340,7 +340,8 @@ void AtomKokkos::sync_modify(ExecutionSpace execution_space, modified(execution_space,datamask_modify); } -AtomVec *AtomKokkos::new_avec(const char *style, int trysuffix, int &sflag) +AtomVec *AtomKokkos::new_avec(const std::string &style, + int trysuffix, int &sflag) { AtomVec* avec = Atom::new_avec(style,trysuffix,sflag); if (!avec->kokkosable) diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 0ae032032a..82ea55beb1 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -74,7 +74,7 @@ class AtomKokkos : public Atom { virtual void deallocate_topology(); void sync_modify(ExecutionSpace, unsigned int, unsigned int); private: - class AtomVec *new_avec(const char *, int, int &); + class AtomVec *new_avec(const std::string &, int, int &); }; template diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 1963722d86..2d0d229e00 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -29,11 +29,12 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // Cannot use virtual inheritance on the GPU, so must duplicate code /* ---------------------------------------------------------------------- */ @@ -982,94 +983,107 @@ void PairEAMAlloyKokkos::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index a33923887b..8b1e6b348a 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -29,11 +29,12 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - // Cannot use virtual inheritance on the GPU, so must duplicate code /* ---------------------------------------------------------------------- */ @@ -982,99 +983,113 @@ void PairEAMFSKokkos::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a64df08127..8c98e32d5b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -32,6 +32,7 @@ #include "neigh_request.h" #include "atom_kokkos.h" #include "kokkos.h" +#include "utils.h" #ifdef _OPENMP #include @@ -1752,7 +1753,7 @@ void PairExp6rxKokkos::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -1771,7 +1772,7 @@ void PairExp6rxKokkos::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index c28c858113..2934ddf621 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -51,7 +51,8 @@ struct DoCoul<1> { //Specialisation for Neighborlist types Half, HalfThread, Full template -struct PairComputeFunctor { +class PairComputeFunctor { + public: typedef typename PairStyle::device_type device_type ; typedef ArrayTypes AT; diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index f5e5c63454..d6b028640d 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -112,7 +112,7 @@ public: void operator() (TagPairSNAPComputeDeidrjCPU,const typename Kokkos::TeamPolicy::member_type& team) const; KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const; + void operator() (TagPairSNAPBeta,const int& ii) const; template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index e838b6a070..ad1f8e9f57 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -284,13 +284,8 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) } //Compute beta = dE_i/dB_i for all i in list - { - int vector_length = vector_length_default; - int team_size = team_size_default; - check_team_size_for(chunk_size,team_size,vector_length); - typename Kokkos::TeamPolicy policy_beta(chunk_size,team_size,vector_length); - Kokkos::parallel_for("ComputeBeta",policy_beta,*this); - } + typename Kokkos::RangePolicy policy_beta(0,chunk_size); + Kokkos::parallel_for("ComputeBeta",policy_beta,*this); //ZeroYi { @@ -424,10 +419,8 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const { +void PairSNAPKokkos::operator() (TagPairSNAPBeta,const int& ii) const { - // TODO: use RangePolicy instead, or thread over ncoeff? - int ii = team.league_rank(); const int i = d_ilist[ii + chunk_offset]; const int itype = type[i]; const int ielem = d_map[itype]; diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 0371ac42c5..36d8126eec 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style() int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } - - } else irequest = neighbor->request(this,instance_me); + irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; // require cut_lj_inner < cut_lj diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl index 07dedba32a..ead00277c6 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl index d415f69397..44c83ff1e0 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl index b75d9ee06a..4174c9c5e7 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl index 73cd0d6bed..5cb6fa0cde 100644 --- a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.astra_arm b/src/MAKE/MACHINES/Makefile.astra_arm index 3ea3e00935..f64f4da891 100644 --- a/src/MAKE/MACHINES/Makefile.astra_arm +++ b/src/MAKE/MACHINES/Makefile.astra_arm @@ -91,6 +91,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc index d607fbec84..e67bf467c4 100644 --- a/src/MAKE/MACHINES/Makefile.astra_gcc +++ b/src/MAKE/MACHINES/Makefile.astra_gcc @@ -91,6 +91,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.bgl b/src/MAKE/MACHINES/Makefile.bgl index 06d243e83a..170b18d173 100644 --- a/src/MAKE/MACHINES/Makefile.bgl +++ b/src/MAKE/MACHINES/Makefile.bgl @@ -98,6 +98,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.bgq b/src/MAKE/MACHINES/Makefile.bgq index 3d8ea41f5f..f0401e0758 100644 --- a/src/MAKE/MACHINES/Makefile.bgq +++ b/src/MAKE/MACHINES/Makefile.bgq @@ -33,6 +33,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.chama b/src/MAKE/MACHINES/Makefile.chama index a8a9cebfdb..ba6dceba58 100644 --- a/src/MAKE/MACHINES/Makefile.chama +++ b/src/MAKE/MACHINES/Makefile.chama @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.cori2 b/src/MAKE/MACHINES/Makefile.cori2 index 7883c75840..ca902617fd 100644 --- a/src/MAKE/MACHINES/Makefile.cori2 +++ b/src/MAKE/MACHINES/Makefile.cori2 @@ -102,6 +102,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.cygwin b/src/MAKE/MACHINES/Makefile.cygwin index 5cd6e79b69..4c47860a56 100644 --- a/src/MAKE/MACHINES/Makefile.cygwin +++ b/src/MAKE/MACHINES/Makefile.cygwin @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.glory b/src/MAKE/MACHINES/Makefile.glory index a128f88515..d21fe668ec 100644 --- a/src/MAKE/MACHINES/Makefile.glory +++ b/src/MAKE/MACHINES/Makefile.glory @@ -109,6 +109,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.icex b/src/MAKE/MACHINES/Makefile.icex index 6c3db3fb43..dc2019a8f4 100644 --- a/src/MAKE/MACHINES/Makefile.icex +++ b/src/MAKE/MACHINES/Makefile.icex @@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mac b/src/MAKE/MACHINES/Makefile.mac index 1bbd805c65..67381fe622 100644 --- a/src/MAKE/MACHINES/Makefile.mac +++ b/src/MAKE/MACHINES/Makefile.mac @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mac_mpi b/src/MAKE/MACHINES/Makefile.mac_mpi index 7c4fa6aa6d..0b6b4b5ba2 100644 --- a/src/MAKE/MACHINES/Makefile.mac_mpi +++ b/src/MAKE/MACHINES/Makefile.mac_mpi @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross b/src/MAKE/MACHINES/Makefile.mingw32-cross index c463d7df26..d1269668fd 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi index 7badd3bb79..6b8e4bdee5 100644 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross b/src/MAKE/MACHINES/Makefile.mingw64-cross index 66de4dedaf..bf3416de6a 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi index 40c52b6a73..7d80d2c4e1 100644 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi +++ b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.myrinet b/src/MAKE/MACHINES/Makefile.myrinet index 82030fbeae..a74aee3eaf 100644 --- a/src/MAKE/MACHINES/Makefile.myrinet +++ b/src/MAKE/MACHINES/Makefile.myrinet @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.power b/src/MAKE/MACHINES/Makefile.power index d4d0f67fa5..1671fd6273 100644 --- a/src/MAKE/MACHINES/Makefile.power +++ b/src/MAKE/MACHINES/Makefile.power @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.redsky b/src/MAKE/MACHINES/Makefile.redsky index 461139e2e9..7f8456284e 100644 --- a/src/MAKE/MACHINES/Makefile.redsky +++ b/src/MAKE/MACHINES/Makefile.redsky @@ -112,6 +112,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.storm b/src/MAKE/MACHINES/Makefile.storm index 3178d840e9..55c92c9e9e 100644 --- a/src/MAKE/MACHINES/Makefile.storm +++ b/src/MAKE/MACHINES/Makefile.storm @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.summit_kokkos b/src/MAKE/MACHINES/Makefile.summit_kokkos index a8abb97a62..95ee7e39a8 100644 --- a/src/MAKE/MACHINES/Makefile.summit_kokkos +++ b/src/MAKE/MACHINES/Makefile.summit_kokkos @@ -99,6 +99,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.tacc b/src/MAKE/MACHINES/Makefile.tacc index 2cf263a8db..5a6f7d6a27 100644 --- a/src/MAKE/MACHINES/Makefile.tacc +++ b/src/MAKE/MACHINES/Makefile.tacc @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.theta b/src/MAKE/MACHINES/Makefile.theta index 698f3aafa1..62e125152d 100644 --- a/src/MAKE/MACHINES/Makefile.theta +++ b/src/MAKE/MACHINES/Makefile.theta @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.ubuntu b/src/MAKE/MACHINES/Makefile.ubuntu index 2764f457a7..6c419ffdfa 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu +++ b/src/MAKE/MACHINES/Makefile.ubuntu @@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.ubuntu_simple b/src/MAKE/MACHINES/Makefile.ubuntu_simple index e162830ec5..98897f964f 100644 --- a/src/MAKE/MACHINES/Makefile.ubuntu_simple +++ b/src/MAKE/MACHINES/Makefile.ubuntu_simple @@ -95,6 +95,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.white b/src/MAKE/MACHINES/Makefile.white index b07e14a30e..ff2103008c 100644 --- a/src/MAKE/MACHINES/Makefile.white +++ b/src/MAKE/MACHINES/Makefile.white @@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.xe6 b/src/MAKE/MACHINES/Makefile.xe6 index 0971965bbf..a6db78a053 100644 --- a/src/MAKE/MACHINES/Makefile.xe6 +++ b/src/MAKE/MACHINES/Makefile.xe6 @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.xt3 b/src/MAKE/MACHINES/Makefile.xt3 index 5752e61692..a6ffe94ddd 100644 --- a/src/MAKE/MACHINES/Makefile.xt3 +++ b/src/MAKE/MACHINES/Makefile.xt3 @@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/MACHINES/Makefile.xt5 b/src/MAKE/MACHINES/Makefile.xt5 index 9c4cbe6ee6..1a85e40333 100644 --- a/src/MAKE/MACHINES/Makefile.xt5 +++ b/src/MAKE/MACHINES/Makefile.xt5 @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index b79cfbb3fd..db134de68a 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpicxx -CCFLAGS = -g -O3 +CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 01a160df33..a0b2959c4b 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.big b/src/MAKE/OPTIONS/Makefile.big index 56b0c48249..bdc093c6ae 100644 --- a/src/MAKE/OPTIONS/Makefile.big +++ b/src/MAKE/OPTIONS/Makefile.big @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.fftw b/src/MAKE/OPTIONS/Makefile.fftw index 1abb96f6dd..dd539fb5dc 100644 --- a/src/MAKE/OPTIONS/Makefile.fftw +++ b/src/MAKE/OPTIONS/Makefile.fftw @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.g++_mpich b/src/MAKE/OPTIONS/Makefile.g++_mpich index fa30f64f0b..4ea855cfeb 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_mpich +++ b/src/MAKE/OPTIONS/Makefile.g++_mpich @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.g++_mpich_link b/src/MAKE/OPTIONS/Makefile.g++_mpich_link index 42d66b2317..7b92a3e77a 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.g++_mpich_link @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi b/src/MAKE/OPTIONS/Makefile.g++_openmpi index f52aa49ad7..548994f832 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_openmpi +++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi_link b/src/MAKE/OPTIONS/Makefile.g++_openmpi_link index 0aaa8bbede..6fc71fe2a5 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_openmpi_link +++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi_link @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.g++_serial b/src/MAKE/OPTIONS/Makefile.g++_serial index 93e1c502d9..65de6a2c2c 100644 --- a/src/MAKE/OPTIONS/Makefile.g++_serial +++ b/src/MAKE/OPTIONS/Makefile.g++_serial @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.gpu b/src/MAKE/OPTIONS/Makefile.gpu index 7cec50fbd8..26c98c120d 100644 --- a/src/MAKE/OPTIONS/Makefile.gpu +++ b/src/MAKE/OPTIONS/Makefile.gpu @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.hip b/src/MAKE/OPTIONS/Makefile.hip index 062b92fb6d..8be9e7260f 100644 --- a/src/MAKE/OPTIONS/Makefile.hip +++ b/src/MAKE/OPTIONS/Makefile.hip @@ -98,6 +98,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich b/src/MAKE/OPTIONS/Makefile.icc_mpich index 81256f85b6..cf76506da5 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_mpich +++ b/src/MAKE/OPTIONS/Makefile.icc_mpich @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich_link b/src/MAKE/OPTIONS/Makefile.icc_mpich_link index 5a8ae8b228..3994968430 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.icc_mpich_link @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi b/src/MAKE/OPTIONS/Makefile.icc_openmpi index 1ed258e717..72e3d44093 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_openmpi +++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link index 33a5c529b8..e44486aeb5 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link +++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.icc_serial b/src/MAKE/OPTIONS/Makefile.icc_serial index 6880e9e2dc..a81c73c718 100644 --- a/src/MAKE/OPTIONS/Makefile.icc_serial +++ b/src/MAKE/OPTIONS/Makefile.icc_serial @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.intel_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_coprocessor index 738fcbeaf8..b11256baa1 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_coprocessor +++ b/src/MAKE/OPTIONS/Makefile.intel_coprocessor @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index f085aac55a..4adc427d91 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich index 7f6b687334..762899722c 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich @@ -96,6 +96,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi index 5401101546..9adb5b1af2 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.jpeg b/src/MAKE/OPTIONS/Makefile.jpeg index 7d4e029033..e8f1f3e96a 100644 --- a/src/MAKE/OPTIONS/Makefile.jpeg +++ b/src/MAKE/OPTIONS/Makefile.jpeg @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl index 92030fb953..091fd7558f 100644 --- a/src/MAKE/OPTIONS/Makefile.knl +++ b/src/MAKE/OPTIONS/Makefile.knl @@ -95,6 +95,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi index b9b262ed1d..3971cc6c06 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +++ b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi @@ -97,6 +97,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only index 8cc4375b59..0b2e42487f 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only +++ b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_omp b/src/MAKE/OPTIONS/Makefile.kokkos_omp index 750751b73c..3e8f7ba634 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_omp +++ b/src/MAKE/OPTIONS/Makefile.kokkos_omp @@ -93,6 +93,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_phi b/src/MAKE/OPTIONS/Makefile.kokkos_phi index 4e85b9e5b8..0e2bec0a5a 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_phi +++ b/src/MAKE/OPTIONS/Makefile.kokkos_phi @@ -94,6 +94,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.mgptfast b/src/MAKE/OPTIONS/Makefile.mgptfast index 6baae1e2ee..dc8682c3a6 100644 --- a/src/MAKE/OPTIONS/Makefile.mgptfast +++ b/src/MAKE/OPTIONS/Makefile.mgptfast @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.omp b/src/MAKE/OPTIONS/Makefile.omp index 80afad79ae..a6b45f7a31 100644 --- a/src/MAKE/OPTIONS/Makefile.omp +++ b/src/MAKE/OPTIONS/Makefile.omp @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.opt b/src/MAKE/OPTIONS/Makefile.opt index 662f25eee6..8919e6e1d9 100644 --- a/src/MAKE/OPTIONS/Makefile.opt +++ b/src/MAKE/OPTIONS/Makefile.opt @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.pgi_mpich_link b/src/MAKE/OPTIONS/Makefile.pgi_mpich_link index 57101c55ae..daa8a79166 100644 --- a/src/MAKE/OPTIONS/Makefile.pgi_mpich_link +++ b/src/MAKE/OPTIONS/Makefile.pgi_mpich_link @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MAKE/OPTIONS/Makefile.png b/src/MAKE/OPTIONS/Makefile.png index 442dddeb66..9fd7b9b79c 100644 --- a/src/MAKE/OPTIONS/Makefile.png +++ b/src/MAKE/OPTIONS/Makefile.png @@ -92,6 +92,7 @@ $(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) # Library targets $(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) @rm -f $(ARLIB) @ln -s ../$(ARLIB) $(ARLIB) diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index e730466fcb..23cff55ca2 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -29,11 +29,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) @@ -96,7 +96,7 @@ PairADP::~PairADP() if (setfl) { for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -453,7 +453,7 @@ void PairADP::coeff(int narg, char **arg) if (setfl) { for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -541,110 +541,125 @@ void PairADP::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "ADP"); - int me = comm->me; - FILE *fp; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fp = force->open_potential(filename); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open ADP potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int)values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in ADP potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r"); + memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->u2r[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->w2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + memory->create(file->u2r, file->nelements, file->nelements, file->nr + 1, "pair:u2r"); + memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in ADP potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - memory->create(file->u2r,file->nelements,file->nelements,file->nr+1, - "pair:u2r"); - memory->create(file->w2r,file->nelements,file->nelements,file->nr+1, - "pair:w2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]); MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]); MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]); + // broadcast file->z2r, u2r, w2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]); MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]); MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world); } - - // close the potential file - - if (me == 0) fclose(fp); + } } /* ---------------------------------------------------------------------- @@ -912,26 +927,6 @@ void PairADP::interpolate(int n, double delta, double *f, double **spline) } } -/* ---------------------------------------------------------------------- - grab n values from file fp and put them in list - values can be several to a line - only called by proc 0 -------------------------------------------------------------------------- */ - -void PairADP::grab(FILE *fp, char *filename, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); - ptr = strtok(line," \t\n\r\f"); - if (ptr) list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ int PairADP::pack_forward_comm(int n, int *list, double *buf, diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index 360e910c2a..65596113ba 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -82,7 +82,6 @@ class PairADP : public Pair { void allocate(); void array2spline(); void interpolate(int, double, double *, double **); - void grab(FILE *, char *, int, double *); void read_file(char *); void file2array(); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 84565a2e50..73af9e1acf 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -35,11 +35,13 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathSpecial; -#define MAXLINE 1024 #define TOL 1.0e-9 #define PGDELTA 1 @@ -3331,9 +3333,6 @@ double PairAIREBO::TijSpline(double Nij, double Nji, void PairAIREBO::read_file(char *filename) { - int i,j,k,l,limit; - char s[MAXLINE]; - // REBO Parameters (AIREBO) double rcmin_CC,rcmin_CH,rcmin_HH,rcmax_CC,rcmax_CH, @@ -3357,562 +3356,298 @@ void PairAIREBO::read_file(char *filename) double epsilonM_CC,epsilonM_CH,epsilonM_HH,alphaM_CC,alphaM_CH,alphaM_HH; double reqM_CC,reqM_CH,reqM_HH; - MPI_Comm_rank(world,&me); - // read file on proc 0 - int cerror = 0; - int numpar = 0; - FILE *fp = NULL; + if (comm->me == 0) { + std::string potential_name; + std::string header; + switch (variant) { + case AIREBO: + potential_name = "AIREBO"; + header = "# AIREBO "; + break; - if (me == 0) { - fp = force->open_potential(filename); - if (fp == NULL) { - char str[128]; - switch (variant) { + case REBO_2: + potential_name = "REBO2"; + header = "# REBO2 "; + break; - case AIREBO: - snprintf(str,128,"Cannot open AIREBO potential file %s",filename); - break; + case AIREBO_M: + potential_name = "Cannot open AIREBO-M"; + header = "# AIREBO-M "; + break; - case REBO_2: - snprintf(str,128,"Cannot open REBO2 potential file %s",filename); - break; - - case AIREBO_M: - snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename); - break; - - default: - snprintf(str,128,"Unknown REBO style variant %d",variant); - } - error->one(FLERR,str); + default: + error->one(FLERR, fmt::format("Unknown REBO style variant {}",variant)); } + PotentialFileReader reader(lmp, filename, potential_name); + reader.ignore_comments(false); + // skip initial comment line and check for potential file style identifier comment - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + reader.skip_line(); + char * line = reader.next_line(); - if (((variant == AIREBO) && (strncmp(s,"# AIREBO ",9) != 0)) - || ((variant == REBO_2) && (strncmp(s,"# REBO2 ",8) != 0)) - || ((variant == AIREBO_M) && (strncmp(s,"# AIREBO-M ",11) != 0))) { - error->one(FLERR,"Potential file does not match AIREBO/REBO style variant"); + if (std::string(line).find(header) == std::string::npos) { + error->one(FLERR, fmt::format("Potential file does not match AIREBO/REBO style variant: {}: {}", header, line)); } // skip remaining comments - - while (1) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (s[0] != '#') break; - } + reader.ignore_comments(true); // read parameters - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmin_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmin_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmin_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmax_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmax_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmax_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmaxp_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmaxp_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcmaxp_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&smin)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Nmin)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Nmax)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&NCmin)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&NCmax)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Q_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Q_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Q_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alpha_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alpha_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alpha_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&A_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&A_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&A_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CC1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CC2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CC3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CH1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CH2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_CH3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_HH1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_HH2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&BIJc_HH3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CC1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CC2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CC3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CH1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CH2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_CH3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_HH1)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_HH2)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Beta_HH3)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rho_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rho_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rho_HH)) ++cerror; + std::vector params { + &rcmin_CC, + &rcmin_CH, + &rcmin_HH, + &rcmax_CC, + &rcmax_CH, + &rcmax_HH, + &rcmaxp_CC, + &rcmaxp_CH, + &rcmaxp_HH, + &smin, + &Nmin, + &Nmax, + &NCmin, + &NCmax, + &Q_CC, + &Q_CH, + &Q_HH, + &alpha_CC, + &alpha_CH, + &alpha_HH, + &A_CC, + &A_CH, + &A_HH, + &BIJc_CC1, + &BIJc_CC2, + &BIJc_CC3, + &BIJc_CH1, + &BIJc_CH2, + &BIJc_CH3, + &BIJc_HH1, + &BIJc_HH2, + &BIJc_HH3, + &Beta_CC1, + &Beta_CC2, + &Beta_CC3, + &Beta_CH1, + &Beta_CH2, + &Beta_CH3, + &Beta_HH1, + &Beta_HH2, + &Beta_HH3, + &rho_CC, + &rho_CH, + &rho_HH, - // LJ parameters - - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmin_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmin_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmin_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmax_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmax_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&rcLJmax_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmin_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmin_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmin_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmax_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmax_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&bLJmax_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilon_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilon_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilon_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&sigma_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&sigma_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&sigma_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonT_CCCC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonT_CCCH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonT_HCCH)) ++cerror; + // LJ parameters + &rcLJmin_CC, + &rcLJmin_CH, + &rcLJmin_HH, + &rcLJmax_CC, + &rcLJmax_CH, + &rcLJmax_HH, + &bLJmin_CC, + &bLJmin_CH, + &bLJmin_HH, + &bLJmax_CC, + &bLJmax_CH, + &bLJmax_HH, + &epsilon_CC, + &epsilon_CH, + &epsilon_HH, + &sigma_CC, + &sigma_CH, + &sigma_HH, + &epsilonT_CCCC, + &epsilonT_CCCH, + &epsilonT_HCCH + }; if (morseflag) { // lines for reading in MORSE parameters from CH.airebo_m file - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonM_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonM_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&epsilonM_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alphaM_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alphaM_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&alphaM_HH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&reqM_CC)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&reqM_CH)) ++cerror; - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&reqM_HH)) ++cerror; + params.push_back(&epsilonM_CC); + params.push_back(&epsilonM_CH); + params.push_back(&epsilonM_HH); + params.push_back(&alphaM_CC); + params.push_back(&alphaM_CH); + params.push_back(&alphaM_HH); + params.push_back(&reqM_CC); + params.push_back(&reqM_CH); + params.push_back(&reqM_HH); } - } + std::string current_section; - // check for errors parsing global parameters + try { + ///////////////////////////////////////////////////////////////////////// + // global parameters + current_section = "global parameters"; - MPI_Bcast(&cerror,1,MPI_INT,0,world); - if (cerror > 0) { - char msg[128]; - snprintf(msg,128,"Could not parse %d of %d parameters from file %s", - cerror,numpar,filename); - error->all(FLERR,msg); - } - - cerror = numpar = 0; - - if (me == 0) { - - // gC spline - - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - - // number-1 = # of domains for the spline - - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit; i++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&gCdom[i])) ++cerror; - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < limit-1; i++) { - for (j = 0; j < 6; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&gC1[i][j])) ++cerror; + for(int i = 0; i < (int)params.size(); i++) { + *params[i] = reader.next_double(); } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < limit-1; i++) { - for (j = 0; j < 6; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&gC2[i][j])) ++cerror; + + + ///////////////////////////////////////////////////////////////////////// + // gC spline + current_section = "gC spline"; + + // number-1 = # of domains for the spline + + int limit = reader.next_int(); + reader.next_dvector(gCdom, limit); + + for (int i = 0; i < limit-1; i++) { + reader.next_dvector(&gC1[i][0], 6); } - } - // gH spline - - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit; i++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&gHdom[i])) ++cerror; - } - - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - - for (i = 0; i < limit-1; i++) { - for (j = 0; j < 6; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&gH[i][j])) ++cerror; + for (int i = 0; i < limit-1; i++) { + reader.next_dvector(&gC2[i][0], 6); } - } - // pCC spline + ///////////////////////////////////////////////////////////////////////// + // gH spline + current_section = "gH spline"; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + limit = reader.next_int(); + reader.next_dvector(gHdom, limit); - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/2; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&pCCdom[i][j])) ++cerror; + for (int i = 0; i < limit-1; i++) { + reader.next_dvector(&gH[i][0], 6); } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < (int) pCCdom[0][1]; i++) { - for (j = 0; j < (int) pCCdom[1][1]; j++) { - for (k = 0; k < 16; k++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&pCC[i][j][k])) ++cerror; + ///////////////////////////////////////////////////////////////////////// + // pCC spline + current_section = "pCC spline"; + + limit = reader.next_int(); + + for (int i = 0; i < limit/2; i++) { + reader.next_dvector(&pCCdom[i][0], limit/2); + } + + for (int i = 0; i < (int) pCCdom[0][1]; i++) { + for (int j = 0; j < (int) pCCdom[1][1]; j++) { + reader.next_dvector(&pCC[i][j][0], 16); } } - } - // pCH spline + ///////////////////////////////////////////////////////////////////////// + // pCH spline + current_section = "pCH spline"; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + limit = reader.next_int(); - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/2; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&pCHdom[i][j])) ++cerror; - } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - - for (i = 0; i < (int) pCHdom[0][1]; i++) { - for (j = 0; j < (int) pCHdom[1][1]; j++) { - for (k = 0; k < 16; k++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&pCH[i][j][k])) ++cerror; + for (int i = 0; i < limit/2; i++) { + for (int j = 0; j < limit/2; j++) { + pCHdom[i][j] = reader.next_double(); } } - } - // piCC cpline - - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/3; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piCCdom[i][j])) ++cerror; + for (int i = 0; i < (int) pCHdom[0][1]; i++) { + for (int j = 0; j < (int) pCHdom[1][1]; j++) { + reader.next_dvector(&pCH[i][j][0], 16); + } } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < (int) piCCdom[0][1]; i++) { - for (j = 0; j < (int) piCCdom[1][1]; j++) { - for (k = 0; k < (int) piCCdom[2][1]; k++) { - for (l = 0; l < 64; l = l+1) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piCC[i][j][k][l])) ++cerror; + ///////////////////////////////////////////////////////////////////////// + // piCC spline + current_section = "piCC spline"; + + limit = reader.next_int(); + + for (int i = 0; i < limit/2; i++) { + for (int j = 0; j < limit/3; j++) { + piCCdom[i][j] = reader.next_double(); + } + } + + for (int i = 0; i < (int) piCCdom[0][1]; i++) { + for (int j = 0; j < (int) piCCdom[1][1]; j++) { + for (int k = 0; k < (int) piCCdom[2][1]; k++) { + reader.next_dvector(&piCC[i][j][k][0], 64); } } } - } - // piCH spline + ///////////////////////////////////////////////////////////////////////// + // piCH spline + current_section = "piCH spline"; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + limit = reader.next_int(); - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/3; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piCHdom[i][j])) ++cerror; + for (int i = 0; i < limit/2; i++) { + for (int j = 0; j < limit/3; j++) { + piCHdom[i][j] = reader.next_double(); + } } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < (int) piCHdom[0][1]; i++) { - for (j = 0; j < (int) piCHdom[1][1]; j++) { - for (k = 0; k < (int) piCHdom[2][1]; k++) { - for (l = 0; l < 64; l = l+1) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piCH[i][j][k][l])) ++cerror; + for (int i = 0; i < (int) piCHdom[0][1]; i++) { + for (int j = 0; j < (int) piCHdom[1][1]; j++) { + for (int k = 0; k < (int) piCHdom[2][1]; k++) { + reader.next_dvector(&piCH[i][j][k][0], 64); } } } - } - // piHH spline + ///////////////////////////////////////////////////////////////////////// + // piHH spline + current_section = "piHH spline"; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + limit = reader.next_int(); - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/3; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piHHdom[i][j])) ++cerror; + for (int i = 0; i < limit/2; i++) { + for (int j = 0; j < limit/3; j++) { + piHHdom[i][j] = reader.next_double(); + } } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < (int) piHHdom[0][1]; i++) { - for (j = 0; j < (int) piHHdom[1][1]; j++) { - for (k = 0; k < (int) piHHdom[2][1]; k++) { - for (l = 0; l < 64; l = l+1) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&piHH[i][j][k][l])) ++cerror; + for (int i = 0; i < (int) piHHdom[0][1]; i++) { + for (int j = 0; j < (int) piHHdom[1][1]; j++) { + for (int k = 0; k < (int) piHHdom[2][1]; k++) { + reader.next_dvector(&piHH[i][j][k][0], 64); } } } - } - // Tij spline + ///////////////////////////////////////////////////////////////////////// + // Tij spline + current_section = "Tij spline"; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + limit = reader.next_int(); - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%d",&limit)) ++cerror; - - for (i = 0; i < limit/2; i++) { - for (j = 0; j < limit/3; j++) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Tijdom[i][j])) ++cerror; + for (int i = 0; i < limit/2; i++) { + for (int j = 0; j < limit/3; j++) { + Tijdom[i][j] = reader.next_double(); + } } - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for (i = 0; i < (int) Tijdom[0][1]; i++) { - for (j = 0; j < (int) Tijdom[1][1]; j++) { - for (k = 0; k < (int) Tijdom[2][1]; k++) { - for (l = 0; l < 64; l = l+1) { - ++numpar; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - if (1 != sscanf(s,"%lg",&Tijc[i][j][k][l])) ++cerror; + for (int i = 0; i < (int) Tijdom[0][1]; i++) { + for (int j = 0; j < (int) Tijdom[1][1]; j++) { + for (int k = 0; k < (int) Tijdom[2][1]; k++) { + reader.next_dvector(&Tijc[i][j][k][0], 64); } } } + } catch (TokenizerException & e) { + std::string msg = fmt::format("ERROR reading {} section in {} file\n" + "REASON: {}\n", + current_section, potential_name, e.what()); + error->one(FLERR, msg); + } catch (FileReaderException & fre) { + error->one(FLERR, fre.what()); + std::string msg = fmt::format("ERROR reading {} section in {} file\n" + "REASON: {}\n", + current_section, potential_name, fre.what()); + error->one(FLERR, msg); } - fclose(fp); - } - - // check for errors parsing spline data - - MPI_Bcast(&cerror,1,MPI_INT,0,world); - if (cerror > 0) { - char msg[128]; - snprintf(msg,128,"Could not parse %d of %d spline data from file %s", - cerror,numpar,filename); - error->all(FLERR,msg); - } - - // store read-in values in arrays - - if (me == 0) { + // store read-in values in arrays // REBO diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 04d3fc399f..ab02533cec 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -42,7 +42,7 @@ class PairAIREBO : public Pair { protected: int *map; // 0 (C), 1 (H), or -1 (NULL) for each type - int me,variant; + int variant; int ljflag,torflag; // 0/1 if LJ/Morse,torsion terms included int morseflag; // 1 if Morse instead of LJ for non-bonded diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 10ab1d7080..d922cf6d33 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -46,10 +46,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define EPSILON 1.0e-6 /* ---------------------------------------------------------------------- */ @@ -294,7 +295,6 @@ void PairBOP::compute(int eflag, int vflag) int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; int cnt1; - MPI_Comm_rank(world,&me); inum = list->inum; ilist = list->ilist; @@ -616,7 +616,6 @@ void PairBOP::coeff(int narg, char **arg) { int i,j; int n = atom->ntypes; - MPI_Comm_rank(world,&me); delete[] map; map = new int[n+1]; @@ -645,7 +644,7 @@ void PairBOP::coeff(int narg, char **arg) read_table(arg[2]); // match element names to BOP word types - if (me == 0) { + if (comm->me == 0) { for (i = 3; i < narg; i++) { if (strcmp(arg[i],"NULL") == 0) { map[i-2] = -1; @@ -659,7 +658,7 @@ void PairBOP::coeff(int narg, char **arg) } MPI_Bcast(&map[1],atom->ntypes,MPI_INT,0,world); - if (me == 0) { + if (comm->me == 0) { if (elements) { for (i = 0; i < bop_types; i++) delete [] elements[i]; delete [] elements; @@ -1035,145 +1034,6 @@ void PairBOP::gneigh() /* ---------------------------------------------------------------------- */ -void PairBOP::theta() -{ - int i,j,ii,jj,kk; - int itype,jtype,i12; - int temp_ij,temp_ik,temp_ijk; - int n,nlocal,nall,ks; - int nlisti; - int *ilist; - int *iilist; - int **firstneigh; - double rj2,rk2,rsq,ps; - double rj1k1,rj2k2; - double **x = atom->x; - int *type = atom->type; - - nlocal = atom->nlocal; - nall = nlocal+atom->nghost; - ilist = list->ilist; - firstneigh = list->firstneigh; - if(update_list!=0) - memory_theta_grow(); - else - memory_theta_create(); - for (ii = 0; ii < nall; ii++) { - if(ii=npairs) { - error->one(FLERR,"Too many atom pairs for pair bop"); - } - disij[0][temp_ij]=x[j][0]-x[i][0]; - disij[1][temp_ij]=x[j][1]-x[i][1]; - disij[2][temp_ij]=x[j][2]-x[i][2]; - rsq=disij[0][temp_ij]*disij[0][temp_ij] - +disij[1][temp_ij]*disij[1][temp_ij] - +disij[2][temp_ij]*disij[2][temp_ij]; - rij[temp_ij]=sqrt(rsq); - if(rij[temp_ij]<=rcut[i12]) - neigh_flag[temp_ij]=1; - else - neigh_flag[temp_ij]=0; - if(rij[temp_ij]<=rcut3[i12]) - neigh_flag3[temp_ij]=1; - else - neigh_flag3[temp_ij]=0; - ps=rij[temp_ij]*rdr[i12]+1.0; - ks=(int)ps; - if(nr-11.0) - ps=1.0; - betaS[temp_ij]=((pBetaS3[i12][ks-1]*ps+pBetaS2[i12][ks-1])*ps+pBetaS1[i12][ks-1])*ps+pBetaS[i12][ks-1]; - dBetaS[temp_ij]=(pBetaS6[i12][ks-1]*ps+pBetaS5[i12][ks-1])*ps - +pBetaS4[i12][ks-1]; - betaP[temp_ij]=((pBetaP3[i12][ks-1]*ps+pBetaP2[i12][ks-1])*ps - +pBetaP1[i12][ks-1])*ps+pBetaP[i12][ks-1]; - dBetaP[temp_ij]=(pBetaP6[i12][ks-1]*ps+pBetaP5[i12][ks-1])*ps - +pBetaP4[i12][ks-1]; - repul[temp_ij]=((pRepul3[i12][ks-1]*ps+pRepul2[i12][ks-1])*ps - +pRepul1[i12][ks-1])*ps+pRepul[i12][ks-1]; - dRepul[temp_ij]=(pRepul6[i12][ks-1]*ps+pRepul5[i12][ks-1])*ps - +pRepul4[i12][ks-1]; - } - } - for (ii = 0; ii < nall; ii++) { - n=0; - if(ii=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - temp_ik=BOP_index[i]+kk; - temp_ijk=cos_index[i]+n; - if(temp_ijk>=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - rk2=rij[temp_ik]*rij[temp_ik]; - rj1k1=rij[temp_ij]*rij[temp_ik]; - rj2k2=rj1k1*rj1k1; - if(temp_ijk>=cos_total) { - error->one(FLERR,"Too many atom triplets for pair bop"); - } - cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij] - *disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1; - dcAng[temp_ijk][0][0]=(disij[0][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[0][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][1][0]=(disij[1][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[1][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][2][0]=(disij[2][temp_ik]*rj1k1-cosAng[temp_ijk] - *disij[2][temp_ij]*rk2)/(rj2k2); - dcAng[temp_ijk][0][1]=(disij[0][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[0][temp_ik]*rj2)/(rj2k2); - dcAng[temp_ijk][1][1]=(disij[1][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[1][temp_ik]*rj2)/(rj2k2); - dcAng[temp_ijk][2][1]=(disij[2][temp_ij]*rj1k1-cosAng[temp_ijk] - *disij[2][temp_ik]*rj2)/(rj2k2); - n++; - } - } - } -} - -/* ---------------------------------------------------------------------- */ - -void PairBOP::theta_mod() -{ - if(update_list!=0) - memory_theta_grow(); - else - memory_theta_create(); -} - -/* ---------------------------------------------------------------------- */ - /* The formulation differs slightly to avoid negative square roots in the calculation of Sigma^(1/2) of (a) Eq. 6 and (b) Eq. 11 */ @@ -1276,7 +1136,6 @@ double PairBOP::sigmaBo(int itmp, int jtmp) nlocal = atom->nlocal; ilist = list->ilist; firstneigh = list->firstneigh; - MPI_Comm_rank(world,&me); if(nb_sg==0) { nb_sg=(maxneigh)*(maxneigh/2); @@ -5012,101 +4871,11 @@ double PairBOP::PiBo(int itmp, int jtmp) } /* ---------------------------------------------------------------------- - read BOP potential file + allocate BOP tables ------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ - -void _noopt PairBOP::read_table(char *filename) +void PairBOP::allocate_tables() { - int i,j,k,n,m; - int buf1,pass; - int nws,ws; - double buf2; - char s[MAXLINE],buf[2]; - - MPI_Comm_rank(world,&me); - if (me == 0) { - FILE *fp = force->open_potential(filename); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open BOP potential file %s",filename); - error->one(FLERR,str); - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); // skip first comment line - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%d",&bop_types); - elements = new char*[bop_types]; - for(i=0;iall(FLERR,"Incorrect table format check for element types"); - } - sscanf(s,"%d %lf %s",&buf1,&buf2,buf); - n= strlen(buf)+1; - elements[i] = new char[n]; - strcpy(elements[i],buf); - } - nws=0; - ws=1; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - for(j=0;j<(int)strlen(s);j++) { - if(ws==1) { - if(isspace(s[j])) { - ws=1; - } else { - ws=0; - } - } else { - if(isspace(s[j])) { - ws=1; - nws++; - } else { - ws=0; - } - } - } - if (nws==3) { - sscanf(s,"%d %d %d",&nr,&ntheta,&nBOt); - npower=2; - if(ntheta<=10) npower=ntheta; - } else if (nws==2) { - sscanf(s,"%d %d",&nr,&nBOt); - ntheta=0; - npower=3; - } else { - error->one(FLERR,"Unsupported BOP potential file format"); - } - fclose(fp); - npairs=bop_types*(bop_types+1)/2; - } - - MPI_Bcast(&nr,1,MPI_INT,0,world); - MPI_Bcast(&nBOt,1,MPI_INT,0,world); - MPI_Bcast(&ntheta,1,MPI_INT,0,world); - MPI_Bcast(&bop_types,1,MPI_INT,0,world); - MPI_Bcast(&npairs,1,MPI_INT,0,world); - MPI_Bcast(&npower,1,MPI_INT,0,world); - memory->destroy(pi_a); memory->destroy(pro_delta); memory->destroy(pi_delta); @@ -5150,330 +4919,347 @@ void _noopt PairBOP::read_table(char *filename) memory->create(gfunc5,bop_types,bop_types,bop_types,ntheta,"BOP:gfunc5"); memory->create(gfunc6,bop_types,bop_types,bop_types,ntheta,"BOP:gfunc6"); memory->create(gpara,bop_types,bop_types,bop_types,npower+1,"BOP:gpara"); +} - allocate(); - if (me == 0) { - FILE *fp = force->open_potential(filename); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open BOP potential file %s",filename); - error->one(FLERR,str); - } - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); // skip first comment line - for(i=0;icutmax) - cutmax=rcut[i]; - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf",&sigma_c[i],&sigma_a[i],&pi_c[i],&pi_a[i]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf",&sigma_delta[i],&pi_delta[i]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf",&sigma_f[i],&sigma_k[i],&small3[i]); - } - if(nws==3) { - for(i=0;ime == 0) { + try { + PotentialFileReader reader(lmp, filename, "BOP"); + + bop_types = reader.next_int(); + elements = new char*[bop_types]; + for(int i=0; i < bop_types; i++) { + ValueTokenizer values = reader.next_values(3); + values.next_int(); + values.next_double(); + std::string name = values.next_string(); + + elements[i] = new char[name.length()+1]; + strcpy(elements[i], name.c_str()); + } + + ValueTokenizer values = reader.next_values(2); + int format = values.count(); + + switch(format) { + case 3: + nr = values.next_int(); + ntheta = values.next_int(); + nBOt = values.next_int(); + if(ntheta <= 10) + npower = ntheta; + else + npower = 2; + break; + + case 2: + nr = values.next_int(); + nBOt = values.next_int(); + ntheta = 0; + npower = 3; + break; + + default: + error->one(FLERR,"Unsupported BOP potential file format"); + } + + npairs = bop_types*(bop_types+1)/2; + + allocate_tables(); + allocate(); + + values = reader.next_values(7); + + small1 = values.next_double(); + small2 = values.next_double(); + small3g = values.next_double(); + small4 = values.next_double(); + small5 = values.next_double(); + small6 = values.next_double(); + small7 = values.next_double(); + + for(int i = 0; i < bop_types; i++) { + pi_p[i] = reader.next_double(); + } + + cutmax = 0.0; + + for(int i = 0; i < npairs; i++) { + rcut[i] = reader.next_double(); + if (rcut[i] > cutmax) + cutmax = rcut[i]; + + values = reader.next_values(4); + sigma_c[i] = values.next_double(); + sigma_a[i] = values.next_double(); + pi_c[i] = values.next_double(); + pi_a[i] = values.next_double(); + + values = reader.next_values(2); + sigma_delta[i] = values.next_double(); + pi_delta[i] = values.next_double(); + + values = reader.next_values(3); + sigma_f[i] = values.next_double(); + sigma_k[i] = values.next_double(); + small3[i] = values.next_double(); + } + + if(format == 3) { + for(int i = 0; i < bop_types; i++) + for(int j = 0; j < bop_types; j++) + for(int k = j; k < bop_types; k++) { + if(npower <= 2) { + reader.next_dvector(&gfunc[j][i][k][0], ntheta); + } else { + reader.next_dvector(&gpara[j][i][k][0], npower+1); + } + } + } else { + for(int i = 0; i < bop_types; i++) + for(int j = 0; j < bop_types; j++) + for(int k = 0; k < bop_types; k++) { + reader.next_dvector(&gpara[i][j][k][0], 3); + gpara[j][i][k][3] = 0; + } + } + + for(int i = 0; i < npairs; i++) { + reader.next_dvector(&pRepul[i][0], nr); + } + + for(int i = 0; i < npairs; i++) { + reader.next_dvector(&pBetaS[i][0], nr); + } + + for(int i = 0; i < npairs; i++) { + reader.next_dvector(&pBetaP[i][0], nr); + } + + for(int i = 0; i < npairs; i++) { + reader.next_dvector(&FsigBO[i][0], nBOt); + } + + for(int i = 0; i < bop_types; i++) { + pro_delta[i] = reader.next_double(); + } + + for(int i = 0; i < bop_types; i++) { + pro[i] = reader.next_double(); + } + + for(int i=0;ircutall) + rcutall=rcut[i]; + if(rcut3[i]>rcutall) + rcutall=rcut3[i]; + rcutsq[i]=rcut[i]*rcut[i]; + dr[i]=rcut[i]/((double)nr-1.0); + rdr[i]=1.0/dr[i]; + if (format == 3) { + rcutsq3[i]=rcut3[i]*rcut3[i]; + dr3[i]=rcut3[i]/((double)nr-1.0); + rdr3[i]=1.0/dr3[i]; + } + } + + rctroot=rcutall; + dtheta=2.0/((double)ntheta-1.0); + rdtheta=1.0/dtheta; + dBO=1.0/((double)nBOt-1.0); + rdBO=1.0/(double)dBO; + + for (int i = 0; i < npairs; i++) { + pBetaS1[i][0]=pBetaS[i][1]-pBetaS[i][0]; + pBetaS1[i][1]=0.5*(pBetaS[i][2]-pBetaS[i][0]); + pBetaS1[i][nr-2]=0.5*(pBetaS[i][nr-1]-pBetaS[i][nr-3]); + pBetaS1[i][nr-1]=pBetaS[i][nr-1]-pBetaS[i][nr-2]; + pBetaP1[i][0]=pBetaP[i][1]-pBetaP[i][0]; + pBetaP1[i][1]=0.5*(pBetaP[i][2]-pBetaP[i][0]); + pBetaP1[i][nr-2]=0.5*(pBetaP[i][nr-1]-pBetaP[i][nr-3]); + pBetaP1[i][nr-1]=pBetaP[i][nr-1]-pBetaP[i][nr-2]; + pRepul1[i][0]=pRepul[i][1]-pRepul[i][0]; + pRepul1[i][1]=0.5*(pRepul[i][2]-pRepul[i][0]); + pRepul1[i][nr-2]=0.5*(pRepul[i][nr-1]-pRepul[i][nr-3]); + pRepul1[i][nr-1]=pRepul[i][nr-1]-pRepul[i][nr-2]; + FsigBO1[i][0]=FsigBO[i][1]-FsigBO[i][0]; + FsigBO1[i][1]=0.5*(FsigBO[i][2]-FsigBO[i][0]); + FsigBO1[i][nBOt-2]=0.5*(FsigBO[i][nBOt-1]-FsigBO[i][nBOt-3]); + FsigBO1[i][nBOt-1]=FsigBO[i][nBOt-1]-FsigBO[i][nBOt-2]; + pLong1[i][0]=pLong[i][1]-pLong[i][0]; + pLong1[i][1]=0.5*(pLong[i][2]-pLong[i][0]); + pLong1[i][nBOt-2]=0.5*(pLong[i][nr-1]-pLong[i][nr-3]); + pLong1[i][nBOt-1]=pLong[i][nr-1]-pLong[i][nr-2]; + for (int k = 2; k < nr-2; k++) { + pBetaS1[i][k]=((pBetaS[i][k-2]-pBetaS[i][k+2]) + +8.0*(pBetaS[i][k+1]-pBetaS[i][k-1]))/12.0; + pBetaP1[i][k]=((pBetaP[i][k-2]-pBetaP[i][k+2]) + +8.0*(pBetaP[i][k+1]-pBetaP[i][k-1]))/12.0; + pRepul1[i][k]=((pRepul[i][k-2]-pRepul[i][k+2]) + +8.0*(pRepul[i][k+1]-pRepul[i][k-1]))/12.0; + pLong1[i][k]=((pLong[i][k-2]-pLong[i][k+2]) + +8.0*(pLong[i][k+1]-pLong[i][k-1]))/12.0; + } + for (int k=2; k < nr-2; k++) { + FsigBO1[i][k]=((FsigBO[i][k-2]-FsigBO[i][k+2]) + +8.0*(FsigBO[i][k+1]-FsigBO[i][k-1]))/12.0; + } + for (int k = 0; k < nr-1; k++) { + pBetaS2[i][k]=3.0*(pBetaS[i][k+1]-pBetaS[i][k]) + -2.0*pBetaS1[i][k]-pBetaS1[i][k+1]; + pBetaS3[i][k]=pBetaS1[i][k]+pBetaS1[i][k+1] + -2.0*(pBetaS[i][k+1]-pBetaS[i][k]); + pBetaP2[i][k]=3.0*(pBetaP[i][k+1]-pBetaP[i][k]) + -2.0*pBetaP1[i][k]-pBetaP1[i][k+1]; + pBetaP3[i][k]=pBetaP1[i][k]+pBetaP1[i][k+1] + -2.0*(pBetaP[i][k+1]-pBetaP[i][k]); + pRepul2[i][k]=3.0*(pRepul[i][k+1]-pRepul[i][k]) + -2.0*pRepul1[i][k]-pRepul1[i][k+1]; + pRepul3[i][k]=pRepul1[i][k]+pRepul1[i][k+1] + -2.0*(pRepul[i][k+1]-pRepul[i][k]); + pLong2[i][k]=3.0*(pLong[i][k+1]-pLong[i][k]) + -2.0*pLong1[i][k]-pLong1[i][k+1]; + pLong3[i][k]=pLong1[i][k]+pLong1[i][k+1] + -2.0*(pLong[i][k+1]-pLong[i][k]); + } + + for (int k = 0; k < nBOt-1; k++) { + FsigBO2[i][k]=3.0*(FsigBO[i][k+1]-FsigBO[i][k]) + -2.0*FsigBO1[i][k]-FsigBO1[i][k+1]; + FsigBO3[i][k]=FsigBO1[i][k]+FsigBO1[i][k+1] + -2.0*(FsigBO[i][k+1]-FsigBO[i][k]); + } + + pBetaS2[i][nr-1]=0.0; + pBetaS3[i][nr-1]=0.0; + pBetaP2[i][nr-1]=0.0; + pBetaP3[i][nr-1]=0.0; + pRepul2[i][nr-1]=0.0; + pRepul3[i][nr-1]=0.0; + pLong2[i][nr-1]=0.0; + pLong3[i][nr-1]=0.0; + FsigBO2[i][nBOt-1]=0.0; + FsigBO3[i][nBOt-1]=0.0; + + for (int k=0; k < nr; k++) { + pBetaS4[i][k]=pBetaS1[i][k]/dr[i]; + pBetaS5[i][k]=2.0*pBetaS2[i][k]/dr[i]; + pBetaS6[i][k]=3.0*pBetaS3[i][k]/dr[i]; + pBetaP4[i][k]=pBetaP1[i][k]/dr[i]; + pBetaP5[i][k]=2.0*pBetaP2[i][k]/dr[i]; + pBetaP6[i][k]=3.0*pBetaP3[i][k]/dr[i]; + pRepul4[i][k]=pRepul1[i][k]/dr[i]; + pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i]; + pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i]; + if (format == 3) { + pLong4[i][k]=pLong1[i][k]/dr3[i]; + pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; + pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; + } + } + for (int k=0; k < nBOt; k++) { + FsigBO4[i][k]=FsigBO1[i][k]/dBO; + FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO; + FsigBO6[i][k]=3.0*FsigBO3[i][k]/dBO; + } + } + + if (npower <= 2) { + for (int i = 0; i < bop_types; i++) { + for (int j = 0; j < bop_types; j++) { + for (int k = j; k < bop_types; k++) { + gfunc1[j][i][k][0] = gfunc[j][i][k][1] - gfunc[j][i][k][0]; + gfunc1[j][i][k][1] = 0.5 * (gfunc[j][i][k][2] - gfunc[j][i][k][0]); + gfunc1[j][i][k][ntheta - 2] = 0.5 * (gfunc[j][i][k][ntheta - 1] - gfunc[j][i][k][ntheta - 3]); + gfunc1[j][i][k][ntheta - 1] = 0.5 * (gfunc[j][i][k][ntheta - 1] - gfunc[j][i][k][ntheta - 2]); + + for (int m = 2; m < ntheta - 2; m++) { + gfunc1[j][i][k][m] = ((gfunc[j][i][k][m - 2] - gfunc[j][i][k][m + 2]) + + 8.0 * (gfunc[j][i][k][m + 1] - gfunc[j][i][k][m + 1] - gfunc[j][i][k][m - 1])) / + 12.0; + } + + for (int m = 0; m < ntheta - 1; m++) { + gfunc2[j][i][k][m] = 3.0 * (gfunc[j][i][k][m + 1] - gfunc[j][i][k][m]) - + 2.0 * gfunc1[j][i][k][m] - gfunc1[j][i][k][m + 1]; + gfunc3[j][i][k][m] = gfunc1[j][i][k][m] + gfunc1[j][i][k][m + 1] - + 2.0 * (gfunc[j][i][k][m + 1] - gfunc[j][i][k][m]); + } + + gfunc2[j][i][k][ntheta - 1] = 0.0; + gfunc3[j][i][k][ntheta - 1] = 0.0; + + for (int m = 0; m < ntheta; m++) { + gfunc4[j][i][k][ntheta - 1] = gfunc1[j][i][k][m] / dtheta; + gfunc5[j][i][k][ntheta - 1] = 2.0 * gfunc2[j][i][k][m] / dtheta; + gfunc6[j][i][k][ntheta - 1] = 3.0 * gfunc3[j][i][k][m] / dtheta; + } + } + } + } + } + + for (int i = 0; i < bop_types; i++) { + for (int j = 0; j < bop_types; j++) { + for (int k = 0; k < j; k++) { + if (npower <= 2) { + for (int n = 0; n < ntheta; n++) { + gfunc[j][i][k][n] = gfunc[k][i][j][n]; + gfunc1[j][i][k][n] = gfunc1[k][i][j][n]; + gfunc2[j][i][k][n] = gfunc2[k][i][j][n]; + gfunc3[j][i][k][n] = gfunc3[k][i][j][n]; + gfunc4[j][i][k][n] = gfunc4[k][i][j][n]; + gfunc5[j][i][k][n] = gfunc5[k][i][j][n]; + gfunc6[j][i][k][n] = gfunc6[k][i][j][n]; } } else { - if(npower==3) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3]); + for (int n = 0; n < npower + 1; n++) { + gpara[j][i][k][n] = gpara[k][i][j][n]; } - else if(npower==4) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - } - else if(npower==5) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf",&gpara[j][i][k][5]); - } - else if(npower==6) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf",&gpara[j][i][k][5],&gpara[j][i][k][6]); - } - else if(npower==7) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf",&gpara[j][i][k][5],&gpara[j][i][k][6],&gpara[j][i][k][7]); - } - else if(npower==8) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf",&gpara[j][i][k][5],&gpara[j][i][k][6],&gpara[j][i][k][7],&gpara[j][i][k][8]); - } - else if(npower==9) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][5],&gpara[j][i][k][6],&gpara[j][i][k][7],&gpara[j][i][k][8],&gpara[j][i][k][9]); - } - else if(npower==10) { - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][0],&gpara[j][i][k][1],&gpara[j][i][k][2],&gpara[j][i][k][3],&gpara[j][i][k][4]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf%lf%lf%lf%lf",&gpara[j][i][k][5],&gpara[j][i][k][6],&gpara[j][i][k][7],&gpara[j][i][k][8],&gpara[j][i][k][9]); - utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - sscanf(s,"%lf",&gpara[j][i][k][10]); - } - } - } - } else { - for(i=0;ircutall) - rcutall=rcut[i]; - if(rcut3[i]>rcutall) - rcutall=rcut3[i]; - rcutsq[i]=rcut[i]*rcut[i]; - rcutsq3[i]=rcut3[i]*rcut3[i]; - dr[i]=rcut[i]/((double)nr-1.0); - rdr[i]=1.0/dr[i]; - dr3[i]=rcut3[i]/((double)nr-1.0); - rdr3[i]=1.0/dr3[i]; - } - rctroot=rcutall; - dtheta=2.0/((double)ntheta-1.0); - rdtheta=1.0/dtheta; - dBO=1.0/((double)nBOt-1.0); - rdBO=1.0/(double)dBO; - for(i=0;ione(FLERR, e.what()); + } catch (FileReaderException & fre) { + error->one(FLERR, fre.what()); } - for(i=0;ime != 0){ + allocate_tables(); + allocate(); + } + MPI_Bcast(&rdBO,1,MPI_DOUBLE,0,world); MPI_Bcast(&dBO,1,MPI_DOUBLE,0,world); MPI_Bcast(&rdtheta,1,MPI_DOUBLE,0,world); @@ -5556,26 +5342,6 @@ void _noopt PairBOP::read_table(char *filename) } } -/* ---------------------------------------------------------------------- */ - -double PairBOP::cutoff(double rp,double vrcut,int mode,double r) -{ - double tmp,tmp_beta,tmp_alpha,cut_store; - - if(mode==1) { - tmp=(rsmall-rbig)*(r-rp)/(vrcut-rp)+rbig; - cut_store=(erfc(tmp)-erfc(rsmall))/(erfc(rbig)-erfc(rsmall)); - } - else { - tmp_beta=log(log(rbig)/log(rsmall))/log(rp/vrcut); - tmp_alpha=-log(rbig)/pow(rp,tmp_beta); - cut_store=(exp(-tmp_alpha*pow(r,tmp_beta))-exp(-tmp_alpha*pow(vrcut - ,tmp_beta)))/(exp(-tmp_alpha*pow(rp,tmp_beta))-exp(-tmp_alpha - *pow(vrcut,tmp_beta))); - } - return(cut_store); -} - /* ---------------------------------------------------------------------- memory usage of local atom-based arrays ------------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index ea8da2844e..2d6962e27c 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -41,7 +41,6 @@ class PairBOP : public Pair { double memory_usage(); private: - int me; int maxneigh; // maximum size of neighbor list on this processor int maxneigh3; // maximum size of neighbor list on this processor int update_list; // check for changing maximum size of neighbor list @@ -199,17 +198,15 @@ class PairBOP : public Pair { void setPrepul(); void setSign(); void gneigh(); - void theta(); - void theta_mod(); double sigmaBo(int, int); double PiBo(int, int); void memory_theta_create(); void memory_theta_destroy(); void memory_theta_grow(); - double cutoff(double, double, int, double); void read_table(char *); void allocate(); + void allocate_tables(); void create_pi(int); void create_sigma(int); void destroy_pi(); diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 2fc4caec7b..201b325bf3 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -34,11 +34,13 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; -#define MAXLINE 1024 #define DELTA 4 #define PGDELTA 1 #define MAXNEIGH 24 @@ -580,192 +582,148 @@ double PairComb::init_one(int i, int j) void PairComb::read_file(char *file) { - int params_per_line = 49; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = 0; maxparam = 0; // open file on proc 0 - - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open COMB potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "COMB"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam21 = values.next_double(); + params[nparams].lam22 = values.next_double(); + params[nparams].bigb1 = values.next_double(); + params[nparams].bigb2 = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam11 = values.next_double(); + params[nparams].lam12 = values.next_double(); + params[nparams].biga1 = values.next_double(); + params[nparams].biga2 = values.next_double(); + params[nparams].plp1 = values.next_double(); + params[nparams].plp3 = values.next_double(); + params[nparams].plp6 = values.next_double(); + params[nparams].a123 = values.next_double(); + params[nparams].aconf = values.next_double(); + params[nparams].addrep = values.next_double(); + params[nparams].romigb = values.next_double(); + params[nparams].romigc = values.next_double(); + params[nparams].romigd = values.next_double(); + params[nparams].romiga = values.next_double(); + params[nparams].QL1 = values.next_double(); + params[nparams].QU1 = values.next_double(); + params[nparams].DL1 = values.next_double(); + params[nparams].DU1 = values.next_double(); + params[nparams].QL2 = values.next_double(); + params[nparams].QU2 = values.next_double(); + params[nparams].DL2 = values.next_double(); + params[nparams].DU2 = values.next_double(); + params[nparams].chi = values.next_double(); + params[nparams].dj = values.next_double(); + params[nparams].dk = values.next_double(); + params[nparams].dl = values.next_double(); + params[nparams].dm = values.next_double(); + params[nparams].esm1 = values.next_double(); + params[nparams].cmn1 = values.next_double(); + params[nparams].cml1 = values.next_double(); + params[nparams].cmn2 = values.next_double(); + params[nparams].cml2 = values.next_double(); + params[nparams].coulcut = values.next_double(); + params[nparams].hfocor = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + params[nparams].powermint = int(params[nparams].powerm); + + // parameter sanity checks + + if (params[nparams].lam11 < 0.0 || params[nparams].lam12 < 0.0 || + params[nparams].c < 0.0 || params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || + params[nparams].lam21 < 0.0 || params[nparams].lam22 < 0.0 || + params[nparams].bigb1< 0.0 || params[nparams].bigb2< 0.0 || + params[nparams].biga1< 0.0 || params[nparams].biga2< 0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].plp1 < 0.0 || params[nparams].plp3 < 0.0 || + params[nparams].plp6 < 0.0 || + params[nparams].a123 > 360.0 || params[nparams].aconf < 0.0 || + params[nparams].addrep < 0.0 || params[nparams].romigb < 0.0 || + params[nparams].romigc < 0.0 || params[nparams].romigd < 0.0 || + params[nparams].romiga < 0.0 || + params[nparams].QL1 > 0.0 || params[nparams].QU1 < 0.0 || + params[nparams].DL1 < 0.0 || params[nparams].DU1 > 0.0 || + params[nparams].QL2 > 0.0 || params[nparams].QU2 < 0.0 || + params[nparams].DL2 < 0.0 || params[nparams].DU2 > 0.0 || + params[nparams].chi < 0.0 || + // params[nparams].dj < 0.0 || params[nparams].dk < 0.0 || + // params[nparams].dl < 0.0 || params[nparams].dm < 0.0 || + params[nparams].esm1 < 0.0) + error->one(FLERR,"Illegal COMB parameter"); + + if (params[nparams].lam11 < params[nparams].lam21 || + params[nparams].lam12 < params[nparams].lam22 || + params[nparams].biga1< params[nparams].bigb1 || + params[nparams].biga2< params[nparams].bigb2) + error->one(FLERR,"Illegal COMB parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in COMB potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].c = atof(words[4]); - params[nparams].d = atof(words[5]); - params[nparams].h = atof(words[6]); - params[nparams].powern = atof(words[7]); - params[nparams].beta = atof(words[8]); - params[nparams].lam21 = atof(words[9]); - params[nparams].lam22 = atof(words[10]); - params[nparams].bigb1 = atof(words[11]); - params[nparams].bigb2 = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam11 = atof(words[15]); - params[nparams].lam12 = atof(words[16]); - params[nparams].biga1 = atof(words[17]); - params[nparams].biga2 = atof(words[18]); - params[nparams].plp1 = atof(words[19]); - params[nparams].plp3 = atof(words[20]); - params[nparams].plp6 = atof(words[21]); - params[nparams].a123 = atof(words[22]); - params[nparams].aconf= atof(words[23]); - params[nparams].addrep = atof(words[24]); - params[nparams].romigb = atof(words[25]); - params[nparams].romigc = atof(words[26]); - params[nparams].romigd = atof(words[27]); - params[nparams].romiga = atof(words[28]); - params[nparams].QL1 = atof(words[29]); - params[nparams].QU1 = atof(words[30]); - params[nparams].DL1 = atof(words[31]); - params[nparams].DU1 = atof(words[32]); - params[nparams].QL2 = atof(words[33]); - params[nparams].QU2 = atof(words[34]); - params[nparams].DL2 = atof(words[35]); - params[nparams].DU2 = atof(words[36]); - params[nparams].chi = atof(words[37]); - params[nparams].dj = atof(words[38]); - params[nparams].dk = atof(words[39]); - params[nparams].dl = atof(words[40]); - params[nparams].dm = atof(words[41]); - params[nparams].esm1 = atof(words[42]); - params[nparams].cmn1 = atof(words[43]); - params[nparams].cml1 = atof(words[44]); - params[nparams].cmn2 = atof(words[45]); - params[nparams].cml2 = atof(words[46]); - params[nparams].coulcut = atof(words[47]); - params[nparams].hfocor = atof(words[48]); - - params[nparams].powermint = int(params[nparams].powerm); - - // parameter sanity checks - - if (params[nparams].lam11 < 0.0 || params[nparams].lam12 < 0.0 || - params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam21 < 0.0 || params[nparams].lam22 < 0.0 || - params[nparams].bigb1< 0.0 || params[nparams].bigb2< 0.0 || - params[nparams].biga1< 0.0 || params[nparams].biga2< 0.0 || - params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].plp1 < 0.0 || params[nparams].plp3 < 0.0 || - params[nparams].plp6 < 0.0 || - params[nparams].a123 > 360.0 || params[nparams].aconf < 0.0 || - params[nparams].addrep < 0.0 || params[nparams].romigb < 0.0 || - params[nparams].romigc < 0.0 || params[nparams].romigd < 0.0 || - params[nparams].romiga < 0.0 || - params[nparams].QL1 > 0.0 || params[nparams].QU1 < 0.0 || - params[nparams].DL1 < 0.0 || params[nparams].DU1 > 0.0 || - params[nparams].QL2 > 0.0 || params[nparams].QU2 < 0.0 || - params[nparams].DL2 < 0.0 || params[nparams].DU2 > 0.0 || - params[nparams].chi < 0.0 || -// params[nparams].dj < 0.0 || params[nparams].dk < 0.0 || -// params[nparams].dl < 0.0 || params[nparams].dm < 0.0 || - params[nparams].esm1 < 0.0) - error->all(FLERR,"Illegal COMB parameter"); - - if (params[nparams].lam11 < params[nparams].lam21 || - params[nparams].lam12 < params[nparams].lam22 || - params[nparams].biga1< params[nparams].bigb1 || - params[nparams].biga2< params[nparams].bigb2) - error->all(FLERR,"Illegal COMB parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 19788dfab1..7a3d279033 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -38,6 +38,8 @@ class PairComb : public Pair { virtual double yasu_char(double *, int &); double enegtot; + static const int NPARAMS_PER_LINE = 49; + protected: struct Param { double lam11,lam12,lam21,lam22; diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index bf66ea550a..5b039c8eb5 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -34,11 +34,12 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; -#define MAXLINE 1024 #define DELTA 4 #define PGDELTA 1 #define MAXNEIGH 24 @@ -311,221 +312,153 @@ double PairComb3::init_one(int i, int j) void PairComb3::read_lib() { - const unsigned int MAXLIB = 1024; - int i,j,k,l,nwords,m; + int i,j,k,l; int ii,jj,kk,ll,mm,iii; - char s[MAXLIB]; - char **words = new char*[80]; - // open libraray file on proc 0 + // open library file on proc 0 if (comm->me == 0) { - const char filename[] = "lib.comb3"; - FILE *fp = force->open_potential(filename); - if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file"); + try { + PotentialFileReader reader(lmp, "lib.comb3", "COMB3"); + reader.next_dvector(ccutoff, 6); + reader.next_dvector(ch_a, 7); - // read and store at the same time - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - ccutoff[0] = atof(words[0]); - ccutoff[1] = atof(words[1]); - ccutoff[2] = atof(words[2]); - ccutoff[3] = atof(words[3]); - ccutoff[4] = atof(words[4]); - ccutoff[5] = atof(words[5]); + ValueTokenizer values = reader.next_values(3); + nsplpcn = values.next_int(); + nsplrad = values.next_int(); + nspltor = values.next_int(); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - ch_a[0] = atof(words[0]); - ch_a[1] = atof(words[1]); - ch_a[2] = atof(words[2]); - ch_a[3] = atof(words[3]); - ch_a[4] = atof(words[4]); - ch_a[5] = atof(words[5]); - ch_a[6] = atof(words[6]); + values = reader.next_values(3); + maxx = values.next_int(); + maxy = values.next_int(); + maxz = values.next_int(); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - nsplpcn = atoi(words[0]); - nsplrad = atoi(words[1]); - nspltor = atoi(words[2]); + values = reader.next_values(3); + maxxc = values.next_int(); + maxyc = values.next_int(); + maxconj = values.next_int(); - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - maxx = atoi(words[0]); - maxy = atoi(words[1]); - maxz = atoi(words[2]); + for (l = 0; l < nsplpcn; l++) { + values = reader.next_values(3); + values.skip(1); + maxxcn[l] = values.next_int(); + vmaxxcn[l] = values.next_double(); + dvmaxxcn[l] = values.next_double(); + } - utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); - nwords = 0; - words[nwords++] = strtok(s," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; - maxxc = atoi(words[0]); - maxyc = atoi(words[1]); - maxconj = atoi(words[2]); + ntab = reader.next_int(); - for (l=0; lone(FLERR, fre.what()); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); + } } k = 0; @@ -584,211 +517,163 @@ void PairComb3::read_lib() MPI_Bcast(&iin2[0][0],32,MPI_INT,0,world); MPI_Bcast(&iin3[0][0],192,MPI_INT,0,world); - delete [] words; } /* ---------------------------------------------------------------------- */ void PairComb3::read_file(char *file) { - int params_per_line = 74; - char **words = new char*[params_per_line+1]; - - if (params) delete [] params; - params = NULL; + memory->sfree(params); + params = nullptr; nparams = 0; + maxparam = 0; // open file on proc 0 - - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open COMB3 potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "COMB3"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; - nwords=0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - // strip comment, skip line if blank + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + int ielement, jelement, kelement; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].ielementgp = values.next_int(); + params[nparams].jelementgp = values.next_int(); + params[nparams].kelementgp = values.next_int(); + params[nparams].ang_flag = values.next_int(); + params[nparams].pcn_flag = values.next_int(); + params[nparams].rad_flag = values.next_int(); + params[nparams].tor_flag = values.next_int(); + params[nparams].vdwflag = values.next_double(); + params[nparams].powerm = values.next_double(); + params[nparams].veps = values.next_double(); + params[nparams].vsig = values.next_double(); + params[nparams].paaa = values.next_double(); + params[nparams].pbbb = values.next_double(); + params[nparams].lami = values.next_double(); + params[nparams].alfi = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].QL = values.next_double(); + params[nparams].QU = values.next_double(); + params[nparams].DL = values.next_double(); + params[nparams].DU = values.next_double(); + params[nparams].qmin = values.next_double(); + params[nparams].qmax = values.next_double(); + params[nparams].chi = values.next_double(); + params[nparams].dj = values.next_double(); + params[nparams].dk = values.next_double(); + params[nparams].dl = values.next_double(); + params[nparams].esm = values.next_double(); + params[nparams].cmn1 = values.next_double(); + params[nparams].cmn2 = values.next_double(); + params[nparams].pcmn1 = values.next_double(); + params[nparams].pcmn2 = values.next_double(); + params[nparams].coulcut = values.next_double(); + params[nparams].polz = values.next_double(); + params[nparams].curl = values.next_double(); + params[nparams].curlcut1 = values.next_double(); + params[nparams].curlcut2 = values.next_double(); + params[nparams].curl0 = values.next_double(); + params[nparams].alpha1 = values.next_double(); + params[nparams].bigB1 = values.next_double(); + params[nparams].alpha2 = values.next_double(); + params[nparams].bigB2 = values.next_double(); + params[nparams].alpha3 = values.next_double(); + params[nparams].bigB3 = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].bigA = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].pcos6 = values.next_double(); + params[nparams].pcos5 = values.next_double(); + params[nparams].pcos4 = values.next_double(); + params[nparams].pcos3 = values.next_double(); + params[nparams].pcos2 = values.next_double(); + params[nparams].pcos1 = values.next_double(); + params[nparams].pcos0 = values.next_double(); + params[nparams].pcna = values.next_double(); + params[nparams].pcnb = values.next_double(); + params[nparams].pcnc = values.next_double(); + params[nparams].pcnd = values.next_double(); + params[nparams].p6p0 = values.next_double(); + params[nparams].p6p1 = values.next_double(); + params[nparams].p6p2 = values.next_double(); + params[nparams].p6p3 = values.next_double(); + params[nparams].p6p4 = values.next_double(); + params[nparams].p6p5 = values.next_double(); + params[nparams].p6p6 = values.next_double(); + params[nparams].ptork1 = values.next_double(); + params[nparams].ptork2 = values.next_double(); + params[nparams].addrepr = values.next_double(); + params[nparams].addrep = values.next_double(); + params[nparams].pcross = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // parameter sanity checks + + if (params[nparams].lambda < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].alpha1 < 0.0 || + params[nparams].bigB1< 0.0 || params[nparams].bigA< 0.0 || + params[nparams].bigB2< 0.0 || params[nparams].alpha2 <0.0 || + params[nparams].bigB3< 0.0 || params[nparams].alpha3 <0.0 || + params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].powerm - params[nparams].powermint != 0.0 || + params[nparams].addrepr < 0.0 || params[nparams].powermint < 1.0 || + params[nparams].QL > 0.0 || params[nparams].QU < 0.0 || + params[nparams].DL < 0.0 || params[nparams].DU > 0.0 || + params[nparams].pcross < 0.0 || + params[nparams].esm < 0.0 || params[nparams].veps < 0.0 || + params[nparams].vsig < 0.0 || params[nparams].vdwflag < 0.0 + ) + error->one(FLERR,"Illegal COMB3 parameter"); + + nparams++; } - if (nwords != params_per_line){ - error->all(FLERR,"Incorrect format in COMB3 potential file"); -} - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((nwords <= params_per_line) - && (words[nwords++] = strtok(NULL," \t\n\r\f"))) { - continue; - } - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].ielementgp = atoi(words[3]); - params[nparams].jelementgp = atoi(words[4]); - params[nparams].kelementgp = atoi(words[5]); - params[nparams].ang_flag = atoi(words[6]); - params[nparams].pcn_flag = atoi(words[7]); - params[nparams].rad_flag = atoi(words[8]); - params[nparams].tor_flag = atoi(words[9]); - params[nparams].vdwflag = atof(words[10]); - params[nparams].powerm = atof(words[11]); - params[nparams].veps = atof(words[12]); - params[nparams].vsig = atof(words[13]); - params[nparams].paaa = atof(words[14]); - params[nparams].pbbb = atof(words[15]); - params[nparams].lami = atof(words[16]); - params[nparams].alfi = atof(words[17]); - params[nparams].powern = atof(words[18]); - params[nparams].QL = atof(words[19]); - params[nparams].QU = atof(words[20]); - params[nparams].DL = atof(words[21]); - params[nparams].DU = atof(words[22]); - params[nparams].qmin = atof(words[23]); - params[nparams].qmax = atof(words[24]); - params[nparams].chi = atof(words[25]); - params[nparams].dj = atof(words[26]); - params[nparams].dk = atof(words[27]); - params[nparams].dl = atof(words[28]); - params[nparams].esm = atof(words[29]); - params[nparams].cmn1 = atof(words[30]); - params[nparams].cmn2 = atof(words[31]); - params[nparams].pcmn1 = atof(words[32]); - params[nparams].pcmn2 = atof(words[33]); - params[nparams].coulcut = atof(words[34]); - params[nparams].polz = atof(words[35]); - params[nparams].curl = atof(words[36]); - params[nparams].curlcut1 = atof(words[37]); - params[nparams].curlcut2 = atof(words[38]); - params[nparams].curl0 = atof(words[39]); - params[nparams].alpha1 = atof(words[40]); - params[nparams].bigB1 = atof(words[41]); - params[nparams].alpha2 = atof(words[42]); - params[nparams].bigB2 = atof(words[43]); - params[nparams].alpha3 = atof(words[44]); - params[nparams].bigB3 = atof(words[45]); - params[nparams].lambda = atof(words[46]); - params[nparams].bigA = atof(words[47]); - params[nparams].beta = atof(words[48]); - params[nparams].bigr = atof(words[49]); - params[nparams].bigd = atof(words[50]); - params[nparams].pcos6 = atof(words[51]); - params[nparams].pcos5 = atof(words[52]); - params[nparams].pcos4 = atof(words[53]); - params[nparams].pcos3 = atof(words[54]); - params[nparams].pcos2 = atof(words[55]); - params[nparams].pcos1 = atof(words[56]); - params[nparams].pcos0 = atof(words[57]); - params[nparams].pcna = atof(words[58]); - params[nparams].pcnb = atof(words[59]); - params[nparams].pcnc = atof(words[60]); - params[nparams].pcnd = atof(words[61]); - params[nparams].p6p0 = atof(words[62]); - params[nparams].p6p1 = atof(words[63]); - params[nparams].p6p2 = atof(words[64]); - params[nparams].p6p3 = atof(words[65]); - params[nparams].p6p4 = atof(words[66]); - params[nparams].p6p5 = atof(words[67]); - params[nparams].p6p6 = atof(words[68]); - params[nparams].ptork1=atof(words[69]); - params[nparams].ptork2=atof(words[70]); - params[nparams].addrepr=atof(words[71]); - params[nparams].addrep=atof(words[72]); - params[nparams].pcross = atof(words[73]); - params[nparams].powermint = int(params[nparams].powerm); - - // parameter sanity checks - - if (params[nparams].lambda < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].alpha1 < 0.0 || - params[nparams].bigB1< 0.0 || params[nparams].bigA< 0.0 || - params[nparams].bigB2< 0.0 || params[nparams].alpha2 <0.0 || - params[nparams].bigB3< 0.0 || params[nparams].alpha3 <0.0 || - params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].powerm - params[nparams].powermint != 0.0 || - params[nparams].addrepr < 0.0 || params[nparams].powermint < 1.0 || - params[nparams].QL > 0.0 || params[nparams].QU < 0.0 || - params[nparams].DL < 0.0 || params[nparams].DU > 0.0 || - params[nparams].pcross < 0.0 || - params[nparams].esm < 0.0 || params[nparams].veps < 0.0 || - params[nparams].vsig < 0.0 || params[nparams].vdwflag < 0.0 - ) - error->all(FLERR,"Illegal COMB3 parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 210f843139..567859127b 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -37,8 +37,10 @@ class PairComb3 : public Pair { virtual double combqeq(double *, int &); double enegtot; - // general potential parameters + static const int NPARAMS_PER_LINE = 74; + protected: + // general potential parameters struct Param { int ielement,jelement,kelement,powermint; int ielementgp,jelementgp,kelementgp; //element group diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index a1bc6e1eb4..984075d407 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -29,6 +29,8 @@ #include "error.h" #include "update.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; @@ -462,54 +464,55 @@ void PairEAM::read_file(char *filename) { Funcfl *file = &funcfl[nfuncfl-1]; - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + try { + reader.skip_line(); + + ValueTokenizer values = reader.next_values(2); + values.next_int(); // ignore + file->mass = values.next_double(); + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->frho, (file->nrho+1), "pair:frho"); + memory->create(file->rhor, (file->nr+1), "pair:rhor"); + memory->create(file->zr, (file->nr+1), "pair:zr"); + + reader.next_dvector(&file->frho[1], file->nrho); + reader.next_dvector(&file->zr[1], file->nr); + reader.next_dvector(&file->rhor[1], file->nr); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - int tmp,nwords; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + if(comm->me != 0) { + memory->create(file->frho, (file->nrho+1), "pair:frho"); + memory->create(file->rhor, (file->nr+1), "pair:rhor"); + memory->create(file->zr, (file->nr+1), "pair:zr"); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->mass,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); - - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - memory->create(file->frho,(file->nrho+1),"pair:frho"); - memory->create(file->rhor,(file->nr+1),"pair:rhor"); - memory->create(file->zr,(file->nr+1),"pair:zr"); - - if (me == 0) grab(fptr,file->nrho,&file->frho[1]); - MPI_Bcast(&file->frho[1],file->nrho,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nr,&file->zr[1]); - MPI_Bcast(&file->zr[1],file->nr,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nr,&file->rhor[1]); - MPI_Bcast(&file->rhor[1],file->nr,MPI_DOUBLE,0,world); - - if (me == 0) fclose(fptr); + MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world); } /* ---------------------------------------------------------------------- @@ -782,26 +785,6 @@ void PairEAM::interpolate(int n, double delta, double *f, double **spline) } } -/* ---------------------------------------------------------------------- - grab n values from file fp and put them in list - values can be several to a line - only called by proc 0 -------------------------------------------------------------------------- */ - -void PairEAM::grab(FILE *fptr, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - ptr = strtok(line," \t\n\r\f"); - if (ptr) list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ double PairEAM::single(int i, int j, int itype, int jtype, diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index d98dba1e66..ed525a471c 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -107,7 +107,6 @@ class PairEAM : public Pair { virtual void allocate(); virtual void array2spline(); void interpolate(int, double, double *, double **); - void grab(FILE *, int, double *); virtual void read_file(char *); virtual void file2array(); diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index a9622f9e07..42587e9434 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -24,11 +24,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloy::PairEAMAlloy(LAMMPS *lmp) : PairEAM(lmp) @@ -61,7 +61,7 @@ void PairEAMAlloy::coeff(int narg, char **arg) if (setfl) { for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i]; delete [] setfl->elements; - delete [] setfl->mass; + memory->destroy(setfl->mass); memory->destroy(setfl->frho); memory->destroy(setfl->rhor); memory->destroy(setfl->z2r); @@ -117,98 +117,107 @@ void PairEAMAlloy::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int)values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index 28004eae7f..eb8fc4e768 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -28,6 +28,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -512,16 +513,20 @@ void PairEAMCD::read_h_coeff(char *filename) while(fgets(nextline, MAXLINE, fptr) != NULL) { strcpy(line, nextline); } - char* ptr = strtok(line, " \t\n\r\f"); - int degree = atoi(ptr); + + ValueTokenizer values(line); + int degree = values.next_int(); nhcoeff = degree+1; + + if ((int)values.count() != nhcoeff + 1 || nhcoeff < 1) + error->one(FLERR, "Failed to read h(x) function coefficients in EAM file."); + hcoeff = new double[nhcoeff]; + int i = 0; - while((ptr = strtok(NULL," \t\n\r\f")) != NULL && i < nhcoeff) { - hcoeff[i++] = atof(ptr); + while(values.has_next()) { + hcoeff[i++] = values.next_double(); } - if (i != nhcoeff || nhcoeff < 1) - error->one(FLERR,"Failed to read h(x) function coefficients from EAM file."); // Close the potential file. diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index c91e7b5298..448a1d2701 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -24,11 +24,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFS::PairEAMFS(LAMMPS *lmp) : PairEAM(lmp) @@ -61,7 +61,7 @@ void PairEAMFS::coeff(int narg, char **arg) if (fs) { for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i]; delete [] fs->elements; - delete [] fs->mass; + memory->destroy(fs->mass); memory->destroy(fs->frho); memory->destroy(fs->rhor); memory->destroy(fs->z2r); @@ -117,103 +117,113 @@ void PairEAMFS::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int)values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - nwords = sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&nwords,1,MPI_INT,0,world); - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) - error->all(FLERR,"Invalid EAM potential file"); - - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index dc1c7fa019..f3f965a231 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -27,11 +27,12 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" +#include "fmt/format.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp) @@ -451,20 +452,6 @@ double PairEIM::init_one(int i, int j) void PairEIM::read_file(char *filename) { - // open potential file - - int me = comm->me; - FILE *fptr; - - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EIM potential file %s",filename); - error->one(FLERR,str); - } - } - int npair = nelements*(nelements+1)/2; setfl->ielement = new int[nelements]; setfl->mass = new double[nelements]; @@ -488,52 +475,55 @@ void PairEIM::read_file(char *filename) setfl->rs = new double[npair]; setfl->tp = new int[npair]; - if (me == 0) - if (!grabglobal(fptr)) - error->one(FLERR,"Could not grab global entry from EIM potential file"); - MPI_Bcast(&setfl->division,1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rbig,1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rsmall,1,MPI_DOUBLE,0,world); + // read potential file + if( comm->me == 0) { + EIMPotentialFileReader reader(lmp, filename); - for (int i = 0; i < nelements; i++) { - if (me == 0) - if (!grabsingle(fptr,i)) - error->one(FLERR,"Could not grab element entry from EIM potential file"); - MPI_Bcast(&setfl->ielement[i],1,MPI_INT,0,world); - MPI_Bcast(&setfl->mass[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->negativity[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->ra[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->ri[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Ec[i],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->q0[i],1,MPI_DOUBLE,0,world); - } + reader.get_global(setfl); - for (int i = 0; i < nelements; i++) { - for (int j = i; j < nelements; j++) { - int ij; - if (i == j) ij = i; - else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; - else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; - if (me == 0) - if (grabpair(fptr,i,j) == 0) - error->one(FLERR,"Could not grab pair entry from EIM potential file"); - MPI_Bcast(&setfl->rcutphiA[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutphiR[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Eb[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->r0[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->alpha[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->beta[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutq[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Asigma[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rq[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rcutsigma[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->Ac[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->zeta[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->rs[ij],1,MPI_DOUBLE,0,world); - MPI_Bcast(&setfl->tp[ij],1,MPI_INT,0,world); + for (int i = 0; i < nelements; i++) { + reader.get_element(setfl, i, elements[i]); + } + + for (int i = 0; i < nelements; i++) { + for (int j = i; j < nelements; j++) { + int ij; + if (i == j) ij = i; + else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; + else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; + reader.get_pair(setfl, ij, elements[i], elements[j]); + } } } + // broadcast potential information to other procs + MPI_Bcast(&setfl->division, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&setfl->rbig, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&setfl->rsmall, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(setfl->ielement, nelements, MPI_INT, 0, world); + MPI_Bcast(setfl->mass, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->negativity, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->ra, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->ri, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Ec, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->q0, nelements, MPI_DOUBLE, 0, world); + + MPI_Bcast(setfl->rcutphiA, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutphiR, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Eb, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->r0, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->alpha, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->beta, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutq, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Asigma, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rq, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rcutsigma, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->Ac, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->zeta, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->rs, npair, MPI_DOUBLE, 0, world); + MPI_Bcast(setfl->tp, npair, MPI_INT, 0, world); + setfl->nr = 5000; setfl->cut = 0.0; for (int i = 0; i < npair; i++) { @@ -602,10 +592,6 @@ void PairEIM::read_file(char *filename) } } } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- @@ -879,114 +865,6 @@ void PairEIM::interpolate(int n, double delta, double *f, } } -/* ---------------------------------------------------------------------- - grab global line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabglobal(FILE *fptr) -{ - char line[MAXLINE]; - - char *pch = NULL, *data = NULL; - while (pch == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch = strstr(line,"global"); - if (pch != NULL) { - data = strtok (line," \t\n\r\f"); - data = strtok (NULL,"?"); - sscanf(data,"%lg %lg %lg",&setfl->division,&setfl->rbig,&setfl->rsmall); - } - } - if (pch == NULL) return 0; - return 1; -} - -/* ---------------------------------------------------------------------- - grab elemental line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabsingle(FILE *fptr, int i) -{ - char line[MAXLINE]; - - rewind(fptr); - - char *pch1 = NULL, *pch2 = NULL, *data = NULL; - while (pch1 == NULL || pch2 == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch1 = strtok (line," \t\n\r\f"); - pch1 = strstr(pch1,"element:"); - if (pch1 != NULL) { - pch2 = strtok(NULL, " \t\n\r\f"); - if (pch2 != NULL) { - data = strtok (NULL, "?"); - if (strcmp(pch2,elements[i]) == 0) { - sscanf(data,"%d %lg %lg %lg %lg %lg %lg",&setfl->ielement[i], - &setfl->mass[i],&setfl->negativity[i],&setfl->ra[i], - &setfl->ri[i],&setfl->Ec[i],&setfl->q0[i]); - } else pch2 = NULL; - } - } - } - if (pch1 == NULL || pch2 == NULL) return 0; - return 1; -} - -/* ---------------------------------------------------------------------- - grab pair line from file and store info in setfl - return 0 if error -------------------------------------------------------------------------- */ - -int PairEIM::grabpair(FILE *fptr, int i, int j) -{ - char line[MAXLINE]; - - rewind(fptr); - - int ij; - if (i == j) ij = i; - else if (i < j) ij = nelements*(i+1) - (i+1)*(i+2)/2 + j; - else ij = nelements*(j+1) - (j+1)*(j+2)/2 + i; - - char *pch1 = NULL, *pch2 = NULL, *pch3 = NULL, *data = NULL; - while (pch1 == NULL || pch2 == NULL || pch3 == NULL) { - if (fgets(line,MAXLINE,fptr) == NULL) break; - pch1 = strtok (line," \t\n\r\f"); - pch1 = strstr(pch1,"pair:"); - if (pch1 != NULL) { - pch2 = strtok (NULL, " \t\n\r\f"); - if (pch2 != NULL) pch3 = strtok (NULL, " \t\n\r\f"); - if (pch3 != NULL) data = strtok (NULL, "?"); - if ((pch2 != NULL) && (pch3 != NULL)) { - if ((strcmp(pch2,elements[i]) == 0 && - strcmp(pch3,elements[j]) == 0) || - (strcmp(pch2,elements[j]) == 0 && - strcmp(pch3,elements[i]) == 0)) { - sscanf(data,"%lg %lg %lg %lg %lg", - &setfl->rcutphiA[ij],&setfl->rcutphiR[ij], - &setfl->Eb[ij],&setfl->r0[ij],&setfl->alpha[ij]); - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - sscanf(line,"%lg %lg %lg %lg %lg", - &setfl->beta[ij],&setfl->rcutq[ij],&setfl->Asigma[ij], - &setfl->rq[ij],&setfl->rcutsigma[ij]); - utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); - sscanf(line,"%lg %lg %lg %d", - &setfl->Ac[ij],&setfl->zeta[ij],&setfl->rs[ij], - &setfl->tp[ij]); - } else { - pch1 = NULL; - pch2 = NULL; - pch3 = NULL; - } - } - } - } - if (pch1 == NULL || pch2 == NULL || pch3 == NULL) return 0; - return 1; -} - /* ---------------------------------------------------------------------- cutoff function ------------------------------------------------------------------------- */ @@ -1171,3 +1049,219 @@ double PairEIM::memory_usage() bytes += 2 * nmax * sizeof(double); return bytes; } + +EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS * lmp, const std::string & filename) : + Pointers(lmp), filename(filename) +{ + if (comm->me != 0) { + error->one(FLERR, "EIMPotentialFileReader should only be called by proc 0!"); + } + + FILE * fp = force->open_potential(filename.c_str()); + + if (fp == NULL) { + error->one(FLERR, fmt::format("cannot open EIM potential file {}", filename)); + } + + parse(fp); + + fclose(fp); +} + +std::pair EIMPotentialFileReader::get_pair(const std::string & a, const std::string & b) { + if (a < b) { + return std::make_pair(a, b); + } + return std::make_pair(b, a); +} + +char * EIMPotentialFileReader::next_line(FILE * fp) { + // concatenate lines if they end with '&' + // strip comments after '#' + int n = 0; + int nwords = 0; + bool concat = false; + + char *ptr = fgets(line, MAXLINE, fp); + + if (ptr == nullptr) { + // EOF + return nullptr; + } + + // strip comment + if ((ptr = strchr(line, '#'))) *ptr = '\0'; + + // strip ampersand + if ((ptr = strrchr(line, '&'))) { + concat = true; + *ptr = '\0'; + } + + nwords = utils::count_words(line); + + if (nwords > 0) { + n = strlen(line); + } + + while(n == 0 || concat) { + char *ptr = fgets(&line[n], MAXLINE - n, fp); + + if (ptr == nullptr) { + // EOF + return line; + } + + // strip comment + if ((ptr = strchr(line, '#'))) *ptr = '\0'; + + // strip ampersand + if ((ptr = strrchr(line, '&'))) { + concat = true; + *ptr = '\0'; + } else { + concat = false; + } + + nwords += utils::count_words(&line[n]); + + // skip line if blank + if (nwords > 0) { + n = strlen(line); + } + } + + return line; +} + +void EIMPotentialFileReader::parse(FILE * fp) +{ + char * line = nullptr; + bool found_global = false; + + while((line = next_line(fp))) { + ValueTokenizer values(line); + std::string type = values.next_string(); + + if (type == "global:") { + if (values.count() != 4) { + error->one(FLERR, "Invalid global line in EIM potential file"); + } + + division = values.next_double(); + rbig = values.next_double(); + rsmall = values.next_double(); + + found_global = true; + } else if (type == "element:") { + if (values.count() != 9) { + error->one(FLERR, "Invalid element line in EIM potential file"); + } + + std::string name = values.next_string(); + + ElementData data; + data.ielement = values.next_int(); + data.mass = values.next_double(); + data.negativity = values.next_double(); + data.ra = values.next_double(); + data.ri = values.next_double(); + data.Ec = values.next_double(); + data.q0 = values.next_double(); + + if (elements.find(name) == elements.end()) { + elements[name] = data; + } else { + error->one(FLERR, "Duplicate pair line in EIM potential file"); + } + + } else if (type == "pair:") { + if (values.count() != 17) { + error->one(FLERR, "Invalid element line in EIM potential file"); + } + + std::string elementA = values.next_string(); + std::string elementB = values.next_string(); + + PairData data; + data.rcutphiA = values.next_double(); + data.rcutphiR = values.next_double(); + data.Eb = values.next_double(); + data.r0 = values.next_double(); + data.alpha = values.next_double(); + data.beta = values.next_double(); + data.rcutq = values.next_double(); + data.Asigma = values.next_double(); + data.rq = values.next_double(); + data.rcutsigma = values.next_double(); + data.Ac = values.next_double(); + data.zeta = values.next_double(); + data.rs = values.next_double(); + + // should be next_int, but since existing potential files have 1.0000e+00 format + // we're doing this instead to keep compatibility + data.tp = (int)values.next_double(); + + auto p = get_pair(elementA, elementB); + + if (pairs.find(p) == pairs.end()) { + pairs[p] = data; + } else { + error->one(FLERR, "Duplicate pair line in EIM potential file"); + } + } + } + + if (!found_global) { + error->one(FLERR, "Missing global line in EIM potential file"); + } +} + +void EIMPotentialFileReader::get_global(PairEIM::Setfl * setfl) { + setfl->division = division; + setfl->rbig = rbig; + setfl->rsmall = rsmall; +} + +void EIMPotentialFileReader::get_element(PairEIM::Setfl * setfl, int i, const std::string & name) { + if (elements.find(name) == elements.end()) { + char str[128]; + snprintf(str, 128, "Element %s not defined in EIM potential file", name.c_str()); + error->one(FLERR, str); + } + + ElementData & data = elements[name]; + setfl->ielement[i] = data.ielement; + setfl->mass[i] = data.mass; + setfl->negativity[i] = data.negativity; + setfl->ra[i] = data.ra; + setfl->ri[i] = data.ri; + setfl->Ec[i] = data.Ec; + setfl->q0[i] = data.q0; +} + +void EIMPotentialFileReader::get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB) { + auto p = get_pair(elemA, elemB); + + if (pairs.find(p) == pairs.end()) { + char str[128]; + snprintf(str, 128, "Pair (%s, %s) not defined in EIM potential file", elemA.c_str(), elemB.c_str()); + error->one(FLERR, str); + } + + PairData & data = pairs[p]; + setfl->rcutphiA[ij] = data.rcutphiA; + setfl->rcutphiR[ij] = data.rcutphiR; + setfl->Eb[ij] = data.Eb; + setfl->r0[ij] = data.r0; + setfl->alpha[ij] = data.alpha; + setfl->beta[ij] = data.beta; + setfl->rcutq[ij] = data.rcutq; + setfl->Asigma[ij] = data.Asigma; + setfl->rq[ij] = data.rq; + setfl->rcutsigma[ij] = data.rcutsigma; + setfl->Ac[ij] = data.Ac; + setfl->zeta[ij] = data.zeta; + setfl->rs[ij] = data.rs; + setfl->tp[ij] = data.tp; +} diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index f9fb2d5a77..986db52453 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -21,6 +21,8 @@ PairStyle(eim,PairEIM) #define LMP_PAIR_EIM_H #include "pair.h" +#include +#include namespace LAMMPS_NS { @@ -40,16 +42,6 @@ class PairEIM : public Pair { void unpack_reverse_comm(int, int *, double *); double memory_usage(); - protected: - double **cutforcesq,cutmax; - int nmax; - double *rho,*fp; - int rhofp; - int *map; // which element each atom type maps to - - int nelements; // # of elements to read from potential file - char **elements; // element names - struct Setfl { double division,rbig,rsmall; int nr; @@ -62,6 +54,17 @@ class PairEIM : public Pair { double ***Fij,***Gij,***phiij; double **cuts; }; + + protected: + double **cutforcesq,cutmax; + int nmax; + double *rho,*fp; + int rhofp; + int *map; // which element each atom type maps to + + int nelements; // # of elements to read from potential file + char **elements; // element names + Setfl *setfl; // potentials as array data @@ -80,9 +83,6 @@ class PairEIM : public Pair { void allocate(); void array2spline(); void interpolate(int, double, double *, double **, double); - int grabglobal(FILE *); - int grabsingle(FILE *, int); - int grabpair(FILE *, int, int); double funccutoff(double, double, double); double funcphi(int, int, double); @@ -94,6 +94,59 @@ class PairEIM : public Pair { void file2array(); }; +class EIMPotentialFileReader : protected Pointers { + std::string filename; + static const int MAXLINE = 1024; + char line[MAXLINE]; + + void parse(FILE * fp); + char * next_line(FILE * fp); + std::pair get_pair(const std::string & a, const std::string & b); + +public: + EIMPotentialFileReader(class LAMMPS* lmp, const std::string & filename); + + void get_global(PairEIM::Setfl * setfl); + void get_element(PairEIM::Setfl * setfl, int i, const std::string & name); + void get_pair(PairEIM::Setfl * setfl, int ij, const std::string & elemA, const std::string & elemB); + +private: + // potential parameters + double division; + double rbig; + double rsmall; + + struct ElementData { + int ielement; + double mass; + double negativity; + double ra; + double ri; + double Ec; + double q0; + }; + + struct PairData { + double rcutphiA; + double rcutphiR; + double Eb; + double r0; + double alpha; + double beta; + double rcutq; + double Asigma; + double rq; + double rcutsigma; + double Ac; + double zeta; + double rs; + int tp; + }; + + std::map elements; + std::map, PairData> pairs; +}; + } #endif diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 667311812b..e9604523b5 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -29,13 +29,15 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" using namespace LAMMPS_NS; using namespace MathConst; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -366,138 +368,93 @@ double PairGW::init_one(int i, int j) void PairGW::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); params = NULL; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open GW potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "GW"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0) + error->one(FLERR,"Illegal GW parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in GW potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].gamma < 0.0) - error->all(FLERR,"Illegal GW parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index ae15b7d275..77ff5c0399 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -34,6 +34,8 @@ class PairGW : public Pair { void init_style(); double init_one(int, int); + static const int NPARAMS_PER_LINE = 17; + protected: struct Param { double lam1,lam2,lam3; diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index d39bf53b99..96fc742b42 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -27,6 +27,9 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" using namespace LAMMPS_NS; @@ -60,146 +63,101 @@ PairGWZBL::PairGWZBL(LAMMPS *lmp) : PairGW(lmp) void PairGWZBL::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); params = NULL; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open GW potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "GW/ZBL"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].Z_i = values.next_double(); + params[nparams].Z_j = values.next_double(); + params[nparams].ZBLcut = values.next_double(); + params[nparams].ZBLexpscale = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if ( + params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || + params[nparams].d < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) + error->one(FLERR,"Illegal GW parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in GW potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - params[nparams].Z_i = atof(words[17]); - params[nparams].Z_j = atof(words[18]); - params[nparams].ZBLcut = atof(words[19]); - params[nparams].ZBLexpscale = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if ( - params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || - params[nparams].d < 0.0 || params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && params[nparams].powermint != 1) || - params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) - error->all(FLERR,"Illegal GW parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index 62b3f9a43f..95129c4eb8 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -29,6 +29,8 @@ class PairGWZBL : public PairGW { PairGWZBL(class LAMMPS *); ~PairGWZBL() {} + static const int NPARAMS_PER_LINE = 21; + private: double global_a_0; // Bohr radius for Coulomb repulsion double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 92456790cc..7491c375db 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -29,10 +29,12 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 #define SMALL 0.001 #define PI 3.141592653589793238462643383279 @@ -282,117 +284,73 @@ double PairNb3bHarmonic::init_one(int i, int j) void PairNb3bHarmonic::read_file(char *file) { - int params_per_line = 6; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp = NULL; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open nb3b/harmonic potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "nb3b/harmonic"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].k_theta = values.next_double(); + params[nparams].theta0 = values.next_double(); + params[nparams].cutoff = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 || + params[nparams].cutoff < 0.0) + error->one(FLERR,"Illegal nb3b/harmonic parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in nb3b/harmonic potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].k_theta = atof(words[3]); - params[nparams].theta0 = atof(words[4]); - params[nparams].cutoff = atof(words[5]); - - if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 || - params[nparams].cutoff < 0.0) - error->all(FLERR,"Illegal nb3b/harmonic parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 75a378e35b..0267b6d0e2 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -34,6 +34,8 @@ class PairNb3bHarmonic : public Pair { double init_one(int, int); void init_style(); + static const int NPARAMS_PER_LINE = 6; + protected: struct Param { double k_theta, theta0, cutoff; diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 7d4eb06d3c..a3f6d08522 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -30,6 +30,8 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; @@ -562,108 +564,97 @@ double PairPolymorphic::init_one(int i, int j) void PairPolymorphic::read_file(char *file) { - char line[MAXLINE],*ptr; - int n; + PotentialFileReader * reader = nullptr; - // open file on proc 0 - FILE *fp=NULL; + // read potential if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open polymorphic potential file %s",file); - error->one(FLERR,str); - } - // move past comments to first data line - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - while (line == strchr(line,'#')) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; - } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st line, 1st token - int ntypes = atoi(ptr); - if (ntypes != nelements) - error->all(FLERR,"Incorrect number of elements in potential file"); - match = new int[nelements]; - ptr = strtok(NULL," \t\n\r\f"); // 1st line, 2nd token - eta = atoi(ptr); + try { + reader = new PotentialFileReader(lmp, file, "polymorphic"); - // map the elements in the potential file to LAMMPS atom types - for (int i = 0; i < nelements; i++) { - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; + ValueTokenizer values = reader->next_values(2); + + int ntypes = values.next_int(); + + if (ntypes != nelements) + error->one(FLERR,"Incorrect number of elements in potential file"); + + eta = values.next_int(); + + // map the elements in the potential file to LAMMPS atom types + match = new int[nelements]; + + for (int i = 0; i < nelements; i++) { + values = reader->next_values(3); + values.next_double(); // atomic number + values.next_double(); // atomic mass + std::string name = values.next_string(); + + int j; + for (j = 0; j < nelements; j++) { + if (name == elements[j]) break; + } + if (j == nelements) error->one(FLERR,"Element not defined in potential file"); + match[i] = j; + } + + // sizes + // Note: the format of this line has changed between the + // 2015-06-06 and 2015-12-09 versions of the pair style. + try { + values = reader->next_values(4); + nr = ng = nx = 0; + nr = values.next_int(); + ng = values.next_int(); + nx = values.next_int(); + maxX = values.next_double(); + + if ((ng == 0) || (nr == 0) || (nx == 0)) + error->one(FLERR,"Error reading potential file header"); + } catch (TokenizerException & e) { + error->one(FLERR,"Potential file incompatible with this pair style version"); + } + + // cutoffs + npair = nelements*(nelements+1)/2; + ntriple = nelements*nelements*nelements; + pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters"); + tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters"); + + for (int i = 0; i < npair; i++) { + PairParameters & p = pairParameters[i]; + values = reader->next_values(2); + p.cut = values.next_double(); + p.cutsq = p.cut*p.cut; + p.xi = values.next_double(); + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st token - ptr = strtok(NULL," \t\n\r\f"); // 2st token - ptr = strtok(NULL," \t\n\r\f"); // 3st token - int j; - for (j = 0; j < nelements; j++) { - if (strcmp(ptr,elements[j]) == 0) break; - } - if (j == nelements) - error->all(FLERR,"Element not defined in potential file"); - match[i] = j; - } - // sizes - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; } - // Note: the format of this line has changed between the - // 2015-06-06 and 2015-12-09 versions of the pair style. + MPI_Bcast(&nr, 1, MPI_INT, 0, world); + MPI_Bcast(&ng, 1, MPI_INT, 0, world); + MPI_Bcast(&nx, 1, MPI_INT, 0, world); + MPI_Bcast(&maxX, 1, MPI_DOUBLE, 0, world); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - nr = ng = nx = 0; - ptr = strtok(line," \t\n\r\f"); // 1st token - if (ptr) nr = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 2nd token - if (ptr) ng = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 3rd token - if (ptr) nx = atoi(ptr); - ptr = strtok(NULL," \t\n\r\f"); // 4th token - if (ptr) maxX = atof(ptr); - if (ptr == NULL) - error->all(FLERR,"Potential file incompatible with this pair style version"); - if ((ng == 0) || (nr == 0) || (nx == 0)) - error->all(FLERR,"Error reading potential file header"); + MPI_Bcast(&npair, 1, MPI_INT, 0, world); + MPI_Bcast(&ntriple, 1, MPI_INT, 0, world); - npair = nelements*(nelements+1)/2; - ntriple = nelements*nelements*nelements; - pairParameters = (PairParameters*) - memory->srealloc(pairParameters,npair*sizeof(PairParameters), - "pair:pairParameters"); - tripletParameters = (TripletParameters*) - memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), - "pair:tripletParameters"); - - // cutoffs - for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - n = strlen(line) + 1; - } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = strtok(line," \t\n\r\f"); // 1st token - p.cut = atof(ptr); - p.cutsq = p.cut*p.cut; - ptr = strtok(NULL," \t\n\r\f"); // 2nd token - p.xi = atof(ptr); + if(comm->me != 0) { + match = new int[nelements]; + pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters"); + tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters"); } + MPI_Bcast(match, nelements, MPI_INT, 0, world); + MPI_Bcast(pairParameters, npair*sizeof(PairParameters), MPI_BYTE, 0, world); + // start reading tabular functions double * singletable = new double[nr]; for (int i = 0; i < npair; i++) { // U PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.U = new tabularFunction(nr,0.0,p.cut); @@ -672,7 +663,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // V PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.V = new tabularFunction(nr,0.0,p.cut); @@ -681,7 +672,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // W PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.W = new tabularFunction(nr,0.0,p.cut); @@ -698,7 +689,7 @@ void PairPolymorphic::read_file(char *file) if (eta != 3) { for (int j = 0; j < nelements; j++) { // P if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { @@ -710,7 +701,7 @@ void PairPolymorphic::read_file(char *file) for (int j = 0; j < nelements-1; j++) { // P for (int k = j+1; k < nelements; k++) { if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { @@ -728,7 +719,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < ntriple; i++) { // P TripletParameters & p = tripletParameters[i]; if (comm->me == 0) { - grab(fp,nr,singletable); + reader->next_dvector(singletable, nr); } MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.P = new tabularFunction(nr,-cutmax,cutmax); @@ -740,7 +731,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < ntriple; i++) { // G TripletParameters & p = tripletParameters[i]; if (comm->me == 0) { - grab(fp,ng,singletable); + reader->next_dvector(singletable, ng); } MPI_Bcast(singletable,ng,MPI_DOUBLE,0,world); p.G = new tabularFunction(ng,-1.0,1.0); @@ -751,7 +742,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { // F PairParameters & p = pairParameters[i]; if (comm->me == 0) { - grab(fp,nx,singletable); + reader->next_dvector(singletable, nx); } MPI_Bcast(singletable,nx,MPI_DOUBLE,0,world); p.F = new tabularFunction(nx,0.0,maxX); @@ -759,7 +750,7 @@ void PairPolymorphic::read_file(char *file) } delete[] singletable; if (comm->me == 0) { - fclose(fp); + delete reader; } // recalculate cutoffs of all params @@ -905,27 +896,6 @@ void PairPolymorphic::costheta_d(double *rij_hat, double rij, vec3_scale(-1.0,dri,dri); } -/* ---------------------------------------------------------------------- - * grab n values from file fp and put them in list - * values can be several to a line - * only called by proc 0 - * ------------------------------------------------------------------------- */ - -void PairPolymorphic::grab(FILE *fp, int n, double *list) -{ - char *ptr; - char line[MAXLINE]; - - int i = 0; - while (i < n) { - utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); - ptr = strtok(line," \t\n\r\f"); - list[i++] = atof(ptr); - while ((ptr = strtok(NULL," \t\n\r\f"))) - list[i++] = atof(ptr); - } -} - /* ---------------------------------------------------------------------- */ void PairPolymorphic::write_tables(int npts) diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 744e7b402c..b4ff169b76 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -304,7 +304,6 @@ class PairPolymorphic : public Pair { int *match; void allocate(); - void grab(FILE *, int, double *); virtual void read_file(char *); void setup_params(); diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index f1d1a6fa9f..0aed2ec68b 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -28,10 +28,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -346,128 +348,84 @@ double PairSW::init_one(int i, int j) void PairSW::read_file(char *file) { - int params_per_line = 14; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Stillinger-Weber potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Stillinger-Weber"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].epsilon = values.next_double(); + params[nparams].sigma = values.next_double(); + params[nparams].littlea = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].costheta = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].powerp = values.next_double(); + params[nparams].powerq = values.next_double(); + params[nparams].tol = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || + params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || + params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || + params[nparams].powerq < 0.0 || params[nparams].tol < 0.0) + error->one(FLERR,"Illegal Stillinger-Weber parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Stillinger-Weber potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].epsilon = atof(words[3]); - params[nparams].sigma = atof(words[4]); - params[nparams].littlea = atof(words[5]); - params[nparams].lambda = atof(words[6]); - params[nparams].gamma = atof(words[7]); - params[nparams].costheta = atof(words[8]); - params[nparams].biga = atof(words[9]); - params[nparams].bigb = atof(words[10]); - params[nparams].powerp = atof(words[11]); - params[nparams].powerq = atof(words[12]); - params[nparams].tol = atof(words[13]); - - if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || - params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || - params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || - params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || - params[nparams].powerq < 0.0 || params[nparams].tol < 0.0) - error->all(FLERR,"Illegal Stillinger-Weber parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 8d921a26e8..441b1c0303 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -34,6 +34,8 @@ class PairSW : public Pair { virtual double init_one(int, int); virtual void init_style(); + static const int NPARAMS_PER_LINE = 14; + struct Param { double epsilon,sigma; double littlea,lambda,gamma,costheta; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 5f53760e71..4ba7471e60 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -28,6 +28,9 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" #include "math_special.h" @@ -36,7 +39,6 @@ using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -391,144 +393,100 @@ double PairTersoff::init_one(int i, int j) void PairTersoff::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || + params[nparams].gamma < 0.0) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -566,10 +524,14 @@ void PairTersoff::setup_params() params[m].cut = params[m].bigr + params[m].bigd; params[m].cutsq = params[m].cut*params[m].cut; - params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); - params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); - params[m].c3 = 1.0/params[m].c2; - params[m].c4 = 1.0/params[m].c1; + if (params[m].powern > 0.0) { + params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); + params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); + params[m].c3 = 1.0/params[m].c2; + params[m].c4 = 1.0/params[m].c1; + } else { + params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0; + } } // set cutmax to max of all params diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 83ac73d5b8..8ebbc83544 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -34,7 +34,10 @@ class PairTersoff : public Pair { virtual void init_style(); double init_one(int, int); + static const int NPARAMS_PER_LINE = 17; + protected: + struct Param { double lam1,lam2,lam3; double c,d,h; diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 9d4bdb7fd0..441ba6f21e 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -28,12 +28,14 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -44,145 +46,101 @@ PairTersoffMOD::PairTersoffMOD(LAMMPS *lmp) : PairTersoff(lmp) {} void PairTersoffMOD::read_file(char *file) { - int params_per_line = 20; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powern_del = values.next_double(); + params[nparams].c1 = values.next_double(); + params[nparams].c2 = values.next_double(); + params[nparams].c3 = values.next_double(); + params[nparams].c4 = values.next_double(); + params[nparams].c5 = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].lam3 = atof(words[4]); - params[nparams].h = atof(words[5]); - params[nparams].powern = atof(words[6]); - params[nparams].beta = atof(words[7]); - params[nparams].lam2 = atof(words[8]); - params[nparams].bigb = atof(words[9]); - params[nparams].bigr = atof(words[10]); - params[nparams].bigd = atof(words[11]); - params[nparams].lam1 = atof(words[12]); - params[nparams].biga = atof(words[13]); - params[nparams].powern_del = atof(words[14]); - params[nparams].c1 = atof(words[15]); - params[nparams].c2 = atof(words[16]); - params[nparams].c3 = atof(words[17]); - params[nparams].c4 = atof(words[18]); - params[nparams].c5 = atof(words[19]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) - ) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -220,8 +178,10 @@ void PairTersoffMOD::setup_params() params[m].cut = params[m].bigr + params[m].bigd; params[m].cutsq = params[m].cut*params[m].cut; - params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern); - params[m].ca4 = 1.0/params[m].ca1; + if (params[m].powern > 0.0) { + params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern); + params[m].ca4 = 1.0/params[m].ca1; + } else params[m].ca1 = params[m].ca4 = 0.0; } // set cutmax to max of all params diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 162603bc5c..2cdbae9518 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -30,6 +30,8 @@ class PairTersoffMOD : public PairTersoff { PairTersoffMOD(class LAMMPS *); ~PairTersoffMOD() {} + static const int NPARAMS_PER_LINE = 20; + protected: virtual void read_file(char *); virtual void setup_params(); diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index 6c2c4f4e7a..33e88c70b8 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -25,157 +25,115 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ void PairTersoffMODC::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].powern_del = values.next_double(); + params[nparams].c1 = values.next_double(); + params[nparams].c2 = values.next_double(); + params[nparams].c3 = values.next_double(); + params[nparams].c4 = values.next_double(); + params[nparams].c5 = values.next_double(); + params[nparams].c0 = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if ( + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) + ) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].lam3 = atof(words[4]); - params[nparams].h = atof(words[5]); - params[nparams].powern = atof(words[6]); - params[nparams].beta = atof(words[7]); - params[nparams].lam2 = atof(words[8]); - params[nparams].bigb = atof(words[9]); - params[nparams].bigr = atof(words[10]); - params[nparams].bigd = atof(words[11]); - params[nparams].lam1 = atof(words[12]); - params[nparams].biga = atof(words[13]); - params[nparams].powern_del = atof(words[14]); - params[nparams].c1 = atof(words[15]); - params[nparams].c2 = atof(words[16]); - params[nparams].c3 = atof(words[17]); - params[nparams].c4 = atof(words[18]); - params[nparams].c5 = atof(words[19]); - params[nparams].c0 = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if ( - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) - ) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index e7e32a0a66..bad5f988be 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -29,6 +29,8 @@ class PairTersoffMODC : public PairTersoffMOD { PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; ~PairTersoffMODC() {} + static const int NPARAMS_PER_LINE = 21; + protected: void read_file(char *); void repulsive(Param *, double, double &, int, double &); diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index d5e3fb1b0f..2b464061ca 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -29,12 +29,14 @@ #include "error.h" #include "math_const.h" #include "math_special.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -62,152 +64,108 @@ PairTersoffZBL::PairTersoffZBL(LAMMPS *lmp) : PairTersoff(lmp) void PairTersoffZBL::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].Z_i = values.next_double(); + params[nparams].Z_j = values.next_double(); + params[nparams].ZBLcut = values.next_double(); + params[nparams].ZBLexpscale = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || + params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || + params[nparams].ZBLexpscale < 0.0) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - params[nparams].Z_i = atof(words[17]); - params[nparams].Z_j = atof(words[18]); - params[nparams].ZBLcut = atof(words[19]); - params[nparams].ZBLexpscale = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if (params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || - params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || - params[nparams].ZBLexpscale < 0.0) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 34bec05195..be3f496b62 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -29,6 +29,8 @@ class PairTersoffZBL : public PairTersoff { PairTersoffZBL(class LAMMPS *); ~PairTersoffZBL() {} + static const int NPARAMS_PER_LINE = 21; + protected: double global_a_0; // Bohr radius for Coulomb repulsion double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 13b44c58a4..37fea2582f 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -29,10 +29,12 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -352,132 +354,88 @@ double PairVashishta::init_one(int i, int j) void PairVashishta::read_file(char *file) { - int params_per_line = 17; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; + params = nullptr; nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Vashishta potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(lmp, file, "Vashishta"); + char * line; - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; + // load up parameter settings and error check their values - // concatenate additional lines until have params_per_line words + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].bigh = values.next_double(); + params[nparams].eta = values.next_double(); + params[nparams].zi = values.next_double(); + params[nparams].zj = values.next_double(); + params[nparams].lambda1 = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lambda4 = values.next_double(); + params[nparams].bigw = values.next_double(); + params[nparams].cut = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].r0 = values.next_double(); + params[nparams].bigc = values.next_double(); + params[nparams].costheta = values.next_double(); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + if (params[nparams].bigb < 0.0 || params[nparams].gamma < 0.0 || + params[nparams].r0 < 0.0 || params[nparams].bigc < 0.0 || + params[nparams].bigh < 0.0 || params[nparams].eta < 0.0 || + params[nparams].lambda1 < 0.0 || params[nparams].bigd < 0.0 || + params[nparams].lambda4 < 0.0 || params[nparams].bigw < 0.0 || + params[nparams].cut < 0.0) + error->one(FLERR,"Illegal Vashishta parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Vashishta potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].bigh = atof(words[3]); - params[nparams].eta = atof(words[4]); - params[nparams].zi = atof(words[5]); - params[nparams].zj = atof(words[6]); - params[nparams].lambda1 = atof(words[7]); - params[nparams].bigd = atof(words[8]); - params[nparams].lambda4 = atof(words[9]); - params[nparams].bigw = atof(words[10]); - params[nparams].cut = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].gamma = atof(words[13]); - params[nparams].r0 = atof(words[14]); - params[nparams].bigc = atof(words[15]); - params[nparams].costheta = atof(words[16]); - - if (params[nparams].bigb < 0.0 || params[nparams].gamma < 0.0 || - params[nparams].r0 < 0.0 || params[nparams].bigc < 0.0 || - params[nparams].bigh < 0.0 || params[nparams].eta < 0.0 || - params[nparams].lambda1 < 0.0 || params[nparams].bigd < 0.0 || - params[nparams].lambda4 < 0.0 || params[nparams].bigw < 0.0 || - params[nparams].cut < 0.0) - error->all(FLERR,"Illegal Vashishta parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 5ec47cf92d..bd250d328a 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -34,6 +34,8 @@ class PairVashishta : public Pair { double init_one(int, int); void init_style(); + static const int NPARAMS_PER_LINE = 17; + struct Param { double bigb,gamma,r0,bigc,costheta; double bigh,eta,zi,zj; diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 95f299683e..b305ece7dd 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3) if (c < -1.0) c = -1.0; c = cos(acos(c)*multiplicity[type]); - return k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); + return 2.0*k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); } diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index b6439084a6..4890a11975 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -29,14 +29,15 @@ #include "memory.h" #include "error.h" #include "utils.h" -#include "utils.h" +#include "tokenizer.h" +#include "table_file_reader.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; enum{LINEAR,SPLINE}; -#define MAXLINE 1024 #define SMALL 0.001 #define TINY 1.E-10 @@ -381,61 +382,45 @@ void AngleTable::free_table(Table *tb) void AngleTable::read_table(Table *tb, char *file, char *keyword) { - char line[MAXLINE]; + TableFileReader reader(lmp, file, "angle"); - // open file + char * line = reader.find_section_start(keyword); - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section - param_extract(tb,line); - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - for (int i = 0; i < tb->ninput; i++) - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + if (!line) { + error->one(FLERR,"Did not find keyword in table file"); } // read args on 2nd line of section // allocate table arrays for file values - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - param_extract(tb,line); - memory->create(tb->afile,tb->ninput,"angle:afile"); - memory->create(tb->efile,tb->ninput,"angle:efile"); - memory->create(tb->ffile,tb->ninput,"angle:ffile"); + line = reader.next_line(); + param_extract(tb, line); + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); // read a,e,f table values from file int cerror = 0; - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - if (3 != sscanf(line,"%*d %lg %lg %lg", - &tb->afile[i],&tb->efile[i],&tb->ffile[i])) ++cerror; + line = reader.next_line(4); + try { + ValueTokenizer values(line); + values.next_int(); + tb->afile[i] = values.next_double(); + tb->efile[i] = values.next_double(); + tb->ffile[i] = values.next_double(); + } catch (TokenizerException & e) { + ++cerror; + } } - fclose(fp); - // warn if data was read incompletely, e.g. columns were missing if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines in table were incomplete or could not be" - " parsed completely",cerror,tb->ninput); - error->warning(FLERR,str); + std::string str = fmt::format("{} of {} lines in table were incomplete or could not be parsed completely", cerror, tb->ninput); + error->warning(FLERR,str.c_str()); } } @@ -521,26 +506,28 @@ void AngleTable::param_extract(Table *tb, char *line) tb->fpflag = 0; tb->theta0 = MY_PI; - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - tb->fplo *= (180.0/MY_PI)*(180.0/MY_PI); - tb->fphi *= (180.0/MY_PI)*(180.0/MY_PI); - } else if (strcmp(word,"EQ") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->theta0 = atof(word)/180.0*MY_PI; - } else { - error->one(FLERR,"Invalid keyword in angle table parameters"); + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "FP") { + tb->fpflag = 1; + tb->fplo = values.next_double(); + tb->fphi = values.next_double(); + tb->fplo *= (180.0/MY_PI)*(180.0/MY_PI); + tb->fphi *= (180.0/MY_PI)*(180.0/MY_PI); + } else if (word == "EQ") { + tb->theta0 = values.next_double()/180.0*MY_PI; + } else { + error->one(FLERR,"Invalid keyword in angle table parameters"); + } } - word = strtok(NULL," \t\n\r\f"); + } catch(TokenizerException & e) { + error->one(FLERR, e.what()); } if (tb->ninput == 0) error->one(FLERR,"Angle table parameters did not set N"); diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index e3c47b6241..91c0877478 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -276,7 +276,7 @@ double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- */ -void *BondFENE::extract( char *str, int &dim ) +void *BondFENE::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"kappa")==0) return (void*) k; diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 77c7db1200..78ce169870 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -36,7 +36,7 @@ class BondFENE : public Bond { void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double TWO_1_3; diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 6732cc4457..27447d7298 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -189,7 +189,7 @@ void BondGromos::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) + double &fforce) { double dr = rsq - r0[type]*r0[type]; fforce = -4.0*k[type] * dr; @@ -199,7 +199,7 @@ double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- Return ptr to internal members upon request. ------------------------------------------------------------------------ */ -void *BondGromos::extract( char *str, int &dim ) +void *BondGromos::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"kappa")==0) return (void*) k; diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 966b914437..95ecf8db10 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -35,7 +35,7 @@ class BondGromos : public Bond { void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double *k,*r0; diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 569c92f99d..5ea60cda46 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -190,7 +190,7 @@ void BondHarmonic::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) + double &fforce) { double r = sqrt(rsq); double dr = r - r0[type]; @@ -203,7 +203,7 @@ double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- Return ptr to internal members upon request. ------------------------------------------------------------------------ */ -void *BondHarmonic::extract( char *str, int &dim ) +void *BondHarmonic::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"kappa")==0) return (void*) k; diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 576e63629b..39b4f68af5 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -35,7 +35,7 @@ class BondHarmonic : public Bond { virtual void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double *k,*r0; diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 0a92229879..c644d2be1c 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -209,7 +209,7 @@ double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- */ -void *BondMorse::extract(char *str, int &dim ) +void *BondMorse::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"r0")==0) return (void*) r0; diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index cbab0aed1d..6d7ec8f8aa 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -35,7 +35,7 @@ class BondMorse : public Bond { void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double *d0,*alpha,*r0; diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index 8f0616e03e..1451fa29c2 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -206,7 +206,7 @@ double BondNonlinear::single(int type, double rsq, int /*i*/, int /*j*/, /* ---------------------------------------------------------------------- */ -void *BondNonlinear::extract( char *str, int &dim ) +void *BondNonlinear::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"epsilon")==0) return (void*) epsilon; diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 76dffdba31..29191698d3 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -35,7 +35,7 @@ class BondNonlinear : public Bond { void read_restart(FILE *); void write_data(FILE *); double single(int, double, int, int, double &); - virtual void *extract(char *, int &); + virtual void *extract(const char *, int &); protected: double *epsilon,*r0,*lamda; diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 20e4e311c8..3a1529a155 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -27,12 +27,14 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "table_file_reader.h" +#include "fmt/format.h" using namespace LAMMPS_NS; enum{NONE,LINEAR,SPLINE}; -#define MAXLINE 1024 #define BIGNUM 1.0e300 /* ---------------------------------------------------------------------- */ @@ -307,38 +309,19 @@ void BondTable::free_table(Table *tb) void BondTable::read_table(Table *tb, char *file, char *keyword) { - char line[MAXLINE]; + TableFileReader reader(lmp, file, "bond"); double emin = BIGNUM; - // open file + char * line = reader.find_section_start(keyword); - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section - param_extract(tb,line); - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - for (int i = 0; i < tb->ninput; i++) - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + if (!line) { + error->one(FLERR,"Did not find keyword in table file"); } // read args on 2nd line of section // allocate table arrays for file values - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + line = reader.next_line(); param_extract(tb,line); memory->create(tb->rfile,tb->ninput,"bond:rfile"); memory->create(tb->efile,tb->ninput,"bond:efile"); @@ -349,18 +332,24 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) int cerror = 0; int r0idx = -1; - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + reader.skip_line(); for (int i = 0; i < tb->ninput; i++) { - if (NULL == fgets(line,MAXLINE,fp)) - error->one(FLERR,"Premature end of file in bond table"); - if (3 != sscanf(line,"%*d %lg %lg %lg", - &tb->rfile[i],&tb->efile[i],&tb->ffile[i])) ++cerror; + line = reader.next_line(4); + try { + ValueTokenizer values(line); + values.next_int(); + tb->rfile[i] = values.next_double(); + tb->efile[i] = values.next_double(); + tb->ffile[i] = values.next_double(); + } catch (TokenizerException & e) { + ++cerror; + } + if (tb->efile[i] < emin) { emin = tb->efile[i]; r0idx = i; } } - fclose(fp); // infer r0 from minimum of potential, if not given explicitly @@ -389,19 +378,15 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) } if (ferror) { - char str[128]; - sprintf(str,"%d of %d force values in table are inconsistent with -dE/dr.\n" - " Should only be flagged at inflection points",ferror,tb->ninput); - error->warning(FLERR,str); + error->warning(FLERR, fmt::format("{} of {} force values in table are inconsistent with -dE/dr.\n" + " Should only be flagged at inflection points",ferror,tb->ninput)); } // warn if data was read incompletely, e.g. columns were missing if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines in table were incomplete or could not be" - " parsed completely",cerror,tb->ninput); - error->warning(FLERR,str); + error->warning(FLERR, fmt::format("{} of {} lines in table were incomplete or could not be" + " parsed completely",cerror,tb->ninput)); } } @@ -488,24 +473,26 @@ void BondTable::param_extract(Table *tb, char *line) tb->fpflag = 0; tb->r0 = 0.0; - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else if (strcmp(word,"EQ") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->r0 = atof(word); - } else { - error->one(FLERR,"Invalid keyword in bond table parameters"); + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "FP") { + tb->fpflag = 1; + tb->fplo = values.next_double(); + tb->fphi = values.next_double(); + } else if (word == "EQ") { + tb->r0 = values.next_double(); + } else { + error->one(FLERR,"Invalid keyword in bond table parameters"); + } } - word = strtok(NULL," \t\n\r\f"); + } catch(TokenizerException & e) { + error->one(FLERR, e.what()); } if (tb->ninput == 0) error->one(FLERR,"Bond table parameters did not set N"); @@ -639,42 +626,3 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f) tb->deltasq6; } } - -/* ---------------------------------------------------------------------- - calculate potential u at distance x - insure x is between bond min/max -------------------------------------------------------------------------- */ - -void BondTable::u_lookup(int type, double x, double &u) -{ - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal bond in bond style table"); - } - - double fraction,a,b; - char estr[128]; - const Table *tb = &tables[tabindex[type]]; - const int itable = static_cast ((x - tb->lo) * tb->invdelta); - if (itable < 0) { - sprintf(estr,"Bond length < table inner cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } else if (itable >= tablength) { - sprintf(estr,"Bond length > table outer cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } - - if (tabstyle == LINEAR) { - fraction = (x - tb->r[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; - } else if (tabstyle == SPLINE) { - fraction = (x - tb->r[itable]) * tb->invdelta; - - b = (x - tb->r[itable]) * tb->invdelta; - a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * - tb->deltasq6; - } -} diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index fb0a550898..a1b4d23b05 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -41,6 +41,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -1066,7 +1067,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != 7) { diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index db511c7bc0..66c7d8a417 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -22,6 +22,14 @@ using namespace LAMMPS_NS; +// the (rather old) version of ROMIO in MPICH for Windows +// uses "char *" instead of "const char *". This works around it. +#if defined(_WIN32) +#define ROMIO_COMPAT_CAST (char *) +#else +#define ROMIO_COMPAT_CAST +#endif + /* ---------------------------------------------------------------------- */ RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp) @@ -36,9 +44,9 @@ RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp) for some file servers it is most efficient to only read or only write ------------------------------------------------------------------------- */ -void RestartMPIIO::openForRead(char *filename) +void RestartMPIIO::openForRead(const char *filename) { - int err = MPI_File_open(world, filename, MPI_MODE_RDONLY , + int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_RDONLY, MPI_INFO_NULL, &mpifh); if (err != MPI_SUCCESS) { char str[MPI_MAX_ERROR_STRING+128]; @@ -56,9 +64,9 @@ void RestartMPIIO::openForRead(char *filename) for some file servers it is most efficient to only read or only write ------------------------------------------------------------------------- */ -void RestartMPIIO::openForWrite(char *filename) +void RestartMPIIO::openForWrite(const char *filename) { - int err = MPI_File_open(world, filename, MPI_MODE_WRONLY, + int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_WRONLY, MPI_INFO_NULL, &mpifh); if (err != MPI_SUCCESS) { char str[MPI_MAX_ERROR_STRING+128]; diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index bf1df656f6..4cc7558d46 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -28,8 +28,8 @@ class RestartMPIIO : protected Pointers { RestartMPIIO(class LAMMPS *); ~RestartMPIIO() {} - void openForRead(char *); - void openForWrite(char *); + void openForRead(const char *); + void openForWrite(const char *); void write(MPI_Offset, int, double *); void read(MPI_Offset, bigint, double *); void close(); diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 84ba33e28a..63fa3caefe 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -27,6 +27,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -738,7 +739,7 @@ void FixQEq::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // must have 6 parameters per line. diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index eebcd08bdd..9625eb158e 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -473,7 +473,6 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) // compute estrain = current abs value strain of each owned bond // blist = bondlist from last event - // mark atom I ineligible if it has no bonds // also store: // maxhalf = which owned bond is maxstrain for each old atom I // maxhalfstrain = abs value strain of that bond for each old atom I @@ -486,12 +485,10 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) m = 0; for (iold = 0; iold < nlocal_old; iold++) { - nbond = numbond[iold]; - if (!nbond) { - eligible[iold] = 0; - continue; - } halfstrain = 0.0; + ijhalf = -1; + nbond = numbond[iold]; + for (ibond = 0; ibond < nbond; ibond++) { i = blist[m].i; j = blist[m].j; @@ -512,6 +509,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) } m++; } + maxhalf[iold] = ijhalf; maxhalfstrain[iold] = halfstrain; } @@ -542,6 +540,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) // if J is unknown (drifted ghost), // assume it was part of an event and its strain = qfactor // mark atom I ineligible for biasing if: + // its maxstrain = 0.0, b/c it is in no bonds (typically not in LHD group) // its maxhalfstrain < maxstrain (J atom owns the IJ bond) // its maxstrain < maxstrain_domain // ncount > 1 (break tie by making all atoms with tie value ineligible) @@ -564,7 +563,13 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) for (ii = 0; ii < inum; ii++) { iold = ilist[ii]; - if (eligible[iold] == 0) continue; + i = old2now[iold]; + + if (maxstrain[i] == 0.0) { + eligible[iold] = 0; + continue; + } + jlist = firstneigh[iold]; jnum = numneigh[iold]; @@ -574,7 +579,6 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) // in that case, assume it performed an event, its strain = qfactor // this assumes cutghost is sufficiently longer than Dcut - i = old2now[iold]; emax = selfstrain = maxstrain[i]; ncount = 0; diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index dafc0c0875..5a1f942815 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -33,6 +33,7 @@ #include "error.h" #include "force.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -447,7 +448,7 @@ void NEB::readfile(char *file, int flag) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index d77bf988a6..e13099d4e3 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -35,6 +35,7 @@ #include "memory.h" #include "error.h" #include "rigid_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -2330,7 +2331,7 @@ void FixRigid::readfile(int which, double *vec, buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::count_words(utils::trim_comment(buf)); *next = '\n'; if (nwords != ATTRIBUTE_PERBODY) @@ -2405,7 +2406,7 @@ void FixRigid::readfile(int which, double *vec, only proc 0 writes list of global bodies to file ------------------------------------------------------------------------- */ -void FixRigid::write_restart_file(char *file) +void FixRigid::write_restart_file(const char *file) { if (me) return; diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index c261d89cce..cd32d0ca72 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -36,7 +36,7 @@ class FixRigid : public Fix { virtual void final_integrate(); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); - void write_restart_file(char *); + void write_restart_file(const char *); virtual double compute_scalar(); double memory_usage(); diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 9974a7f888..56c4773b2b 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -39,6 +39,7 @@ #include "memory.h" #include "error.h" #include "rigid_const.h" +#include "utils.h" #include @@ -71,6 +72,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : create_attribute = 1; dof_flag = 1; enforce2d_flag = 1; + stores_ids = 1; MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); @@ -2488,7 +2490,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; if (nwords != ATTRIBUTE_PERBODY) @@ -2561,7 +2563,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody) each proc contributes info for rigid bodies it owns ------------------------------------------------------------------------- */ -void FixRigidSmall::write_restart_file(char *file) +void FixRigidSmall::write_restart_file(const char *file) { FILE *fp; diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 974f5711e2..d6e97c06fd 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -38,7 +38,7 @@ class FixRigidSmall : public Fix { virtual void final_integrate(); void initial_integrate_respa(int, int, int); void final_integrate_respa(int, int); - void write_restart_file(char *); + void write_restart_file(const char *); void grow_arrays(int); void copy_arrays(int, int, int); diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index b1ce975005..32d49fd7b7 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -64,6 +64,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : thermo_virial = 1; create_attribute = 1; dof_flag = 1; + stores_ids = 1; // error check diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 43b6a419da..17127107ac 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -33,7 +33,8 @@ enum{SCALAR,VECTOR,ARRAY}; ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(NULL), list(NULL), snap(NULL), - radelem(NULL), wjelem(NULL), snap_peratom(NULL), snapall(NULL) + snapall(NULL), snap_peratom(NULL), radelem(NULL), wjelem(NULL), + snaptr(NULL) { array_flag = 1; @@ -41,9 +42,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : double rfac0, rmin0; int twojmax, switchflag, bzeroflag; - radelem = NULL; - wjelem = NULL; - int ntypes = atom->ntypes; int nargmin = 6+2*ntypes; @@ -413,7 +411,6 @@ void ComputeSnap::compute_array() const int typeoffset_local = ndims_peratom*nperdim*itype; const int typeoffset_global = nperdim*itype; for (int icoeff = 0; icoeff < nperdim; icoeff++) { - int irow = 1; for (int i = 0; i < ntotal; i++) { double *snadi = snap_peratom[i]+typeoffset_local; int iglobal = atom->tag[i]; diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 8c252cca1d..389fde28a0 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -25,6 +25,7 @@ #include "sna.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -526,7 +527,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != 2) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -567,7 +568,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - nwords = atom->count_words(line); + nwords = utils::trim_and_count_words(line); if (nwords != 3) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -609,7 +610,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - nwords = atom->count_words(line); + nwords = utils::trim_and_count_words(line); if (nwords != 1) error->all(FLERR,"Incorrect format in SNAP coefficient file"); @@ -666,7 +667,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; if (nwords != 2) diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 075850d1af..168e288181 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -441,7 +441,7 @@ void NEBSpin::readfile(char *file, int flag) buf = buffer; next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp index f5207c53e7..73a73c1ea0 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp @@ -112,7 +112,6 @@ void PairOxrna2Xstk::compute(int eflag, int vflag) double theta1,t1dir[3],cost1; double theta2,t2dir[3],cost2; double theta3,t3dir[3],cost3; - double theta4,theta4p,t4dir[3],cost4; double theta7,theta7p,t7dir[3],cost7; double theta8,theta8p,t8dir[3],cost8; diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 3fe2f479bf..d9641f2aab 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -337,7 +337,7 @@ void FixEOStableRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -356,7 +356,7 @@ void FixEOStableRX::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != min_params_per_line && nwords != max_params_per_line) @@ -475,7 +475,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) for (int i = 0; i < ninputs; i++) { utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - nwords = atom->count_words(line); + nwords = utils::count_words(utils::trim_comment(line)); if(nwords != nspecies+2){ printf("nwords=%d nspecies=%d\n",nwords,nspecies); error->all(FLERR,"Illegal fix eos/table/rx command"); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 3d870cc902..cfa309d053 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -31,6 +31,7 @@ #include "neigh_request.h" #include "math_special.h" #include "pair_dpd_fdt_energy.h" +#include "utils.h" #include // std::vector<> #include // std::max @@ -123,7 +124,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : else { std::string errmsg = "Illegal command " + std::string(word) + " expected \"sparse\" or \"dense\"\n"; - error->all(FLERR, errmsg.c_str()); + error->all(FLERR, errmsg); } if (comm->me == 0 and Verbosity > 1){ @@ -133,7 +134,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : else msg += std::string("dense"); - error->message(FLERR, msg.c_str()); + error->message(FLERR, msg); } } @@ -148,7 +149,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : odeIntegrationFlag = ODE_LAMMPS_RKF45; else { std::string errmsg = "Illegal ODE integration type: " + std::string(word); - error->all(FLERR, errmsg.c_str()); + error->all(FLERR, errmsg); } } @@ -296,7 +297,7 @@ void FixRX::post_constructor() // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line @@ -884,7 +885,7 @@ void FixRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; nreactions++; @@ -938,7 +939,7 @@ void FixRX::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 4aee497b64..f13f911326 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -756,7 +756,7 @@ void PairExp6rx::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -775,7 +775,7 @@ void PairExp6rx::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -865,7 +865,7 @@ void PairExp6rx::read_file2(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -884,7 +884,7 @@ void PairExp6rx::read_file2(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index da8a180fff..16a55e4b2b 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -24,11 +24,12 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloyIntel::PairEAMAlloyIntel(LAMMPS *lmp) : PairEAMIntel(lmp) @@ -116,94 +117,107 @@ void PairEAMAlloyIntel::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index 043f77db3e..e68d5687cf 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -24,11 +24,12 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFSIntel::PairEAMFSIntel(LAMMPS *lmp) : PairEAMIntel(lmp) @@ -116,99 +117,113 @@ void PairEAMFSIntel::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if (values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - fgets(line,MAXLINE,fptr); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 984823f07e..994f0d3910 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -711,6 +711,8 @@ void PairEAMIntel::pack_force_const(ForceConst &fc, if (type2rhor[i][j] >= 0) { const int joff = ioff + j * fc.rhor_jstride(); for (int k = 0; k < nr + 1; k++) { + if ((type2rhor[j][i] < 0) || (type2rhor[i][j] < 0)) + continue; if (type2rhor[j][i] != type2rhor[i][j]) _onetype = 0; else if (_onetype < 0) diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index c49b5abf0b..6cd8ec6136 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -28,6 +28,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -383,7 +384,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - int nwords = atom->count_words(line); + int nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -396,7 +397,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) break; } if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -561,7 +562,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if (atom->count_words(line) == 0) continue; + if (utils::count_words(line) == 0) continue; // params = ptrs to all fields in line diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 27b6efb518..950ef3845d 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -60,6 +60,7 @@ fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009 fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014 fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020 fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310 +fix orient/eco Adrian A. Schratt and Volker Mohles (Ruhr-Uni Bochum), volker.mohles at rub.de, 6 Jun 2020 fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014 fix propel/self, Stefan Paquay (Brandeis U), stefanpaquay at gmail.com, 20 Jan 2020 fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017 diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp index 64103d2653..7311f991cc 100644 --- a/src/USER-MISC/compute_viscosity_cos.cpp +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -256,7 +256,7 @@ void ComputeViscosityCos::remove_bias_all() { assume remove_bias() was previously called ------------------------------------------------------------------------- */ -void ComputeViscosityCos::restore_bias(int i, double *v) { +void ComputeViscosityCos::restore_bias(int /* i */, double *v) { v[0] += vbias[0]; v[1] += vbias[1]; v[2] += vbias[2]; @@ -267,7 +267,7 @@ void ComputeViscosityCos::restore_bias(int i, double *v) { assume remove_bias_thr() was previously called with the same buffer b ------------------------------------------------------------------------- */ -void ComputeViscosityCos::restore_bias_thr(int i, double *v, double *b) { +void ComputeViscosityCos::restore_bias_thr(int /* i */, double *v, double *b) { v[0] += b[0]; v[1] += b[1]; v[2] += b[2]; diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 238c17d812..81010a040e 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -47,7 +47,7 @@ DihedralNHarmonic::~DihedralNHarmonic() if (allocated) { memory->destroy(setflag); for (int i = 1; i <= atom->ndihedraltypes; i++) - delete [] a[i]; + if ( a[i] ) delete [] a[i]; delete [] a; delete [] nterms; } @@ -263,6 +263,7 @@ void DihedralNHarmonic::allocate() nterms = new int[n+1]; a = new double *[n+1]; + for (int i = 1; i <= n; i++) a[i] = 0; memory->create(setflag,n+1,"dihedral:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 7478f70aa9..9fd3679106 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -36,6 +36,9 @@ #include "utils.h" #include "dihedral_table.h" #include "utils.h" +#include "tokenizer.h" +#include "table_file_reader.h" +#include "fmt/format.h" #include "math_const.h" #include "math_extra.h" @@ -458,8 +461,7 @@ static double Phi(double const *x1, //array holding x,y,z coords atom 1 DihedralTable::DihedralTable(LAMMPS *lmp) : Dihedral(lmp) { ntables = 0; - tables = NULL; - checkU_fname = checkF_fname = NULL; + tables = nullptr; } /* ---------------------------------------------------------------------- */ @@ -468,8 +470,6 @@ DihedralTable::~DihedralTable() { for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); - memory->sfree(checkU_fname); - memory->sfree(checkF_fname); if (allocated) { memory->destroy(setflag); @@ -832,13 +832,13 @@ void DihedralTable::coeff(int narg, char **arg) string err_msg; err_msg = string("Invalid dihedral table length (") + string(arg[2]) + string(")."); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR,err_msg); } else if ((tb->ninput == 2) && (tabstyle == SPLINE)) { string err_msg; err_msg = string("Invalid dihedral spline table length. (Try linear)\n (") + string(arg[2]) + string(")."); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR,err_msg); } // check for monotonicity @@ -851,7 +851,7 @@ void DihedralTable::coeff(int narg, char **arg) string(arg[2]) + string(", ")+i_str.str()+string("th entry)"); if (i==0) err_msg += string("\n(This is probably a mistake with your table format.)\n"); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } @@ -863,7 +863,7 @@ void DihedralTable::coeff(int narg, char **arg) string err_msg; err_msg = string("Dihedral table angle range must be < 360 degrees (") +string(arg[2]) + string(")."); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } else { @@ -871,7 +871,7 @@ void DihedralTable::coeff(int narg, char **arg) string err_msg; err_msg = string("Dihedral table angle range must be < 2*PI radians (") + string(arg[2]) + string(")."); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } @@ -940,7 +940,7 @@ void DihedralTable::coeff(int narg, char **arg) // Optional: allow the user to print out the interpolated spline tables if (me == 0) { - if (checkU_fname && (strlen(checkU_fname) != 0)) + if (!checkU_fname.empty()) { ofstream checkU_file; checkU_file.open(checkU_fname, ios::out); @@ -953,7 +953,7 @@ void DihedralTable::coeff(int narg, char **arg) } checkU_file.close(); } - if (checkF_fname && (strlen(checkF_fname) != 0)) + if (!checkF_fname.empty()) { ofstream checkF_file; checkF_file.open(checkF_fname, ios::out); @@ -1084,42 +1084,21 @@ void DihedralTable::free_table(Table *tb) /* ---------------------------------------------------------------------- read table file, only called by proc 0 ------------------------------------------------------------------------- */ -static const int MAXLINE=2048; void DihedralTable::read_table(Table *tb, char *file, char *keyword) { - char line[MAXLINE]; + TableFileReader reader(lmp, file, "dihedral"); - // open file + char * line = reader.find_section_start(keyword); - FILE *fp = force->open_potential(file); - if (fp == NULL) { - string err_msg = string("Cannot open file ") + string(file); - error->one(FLERR,err_msg.c_str()); + if (!line) { + error->one(FLERR,"Did not find keyword in table file"); } - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) { - string err_msg=string("Did not find keyword \"") - +string(keyword)+string("\" in dihedral table file."); - error->one(FLERR, err_msg.c_str()); - } - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section - param_extract(tb,line); - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - for (int i = 0; i < tb->ninput; i++) - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - } // read args on 2nd line of section // allocate table arrays for file values - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + line = reader.next_line(); param_extract(tb,line); memory->create(tb->phifile,tb->ninput,"dihedral:phifile"); memory->create(tb->efile,tb->ninput,"dihedral:efile"); @@ -1127,41 +1106,24 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) // read a,e,f table values from file - int itmp; for (int i = 0; i < tb->ninput; i++) { - utils::sfgets(FLERR,line,MAXLINE,fp,file,error); - - // Skip blank lines and delete text following a '#' character - char *pe = strchr(line, '#'); - if (pe != NULL) *pe = '\0'; //terminate string at '#' character - char *pc = line; - while ((*pc != '\0') && isspace(*pc)) - pc++; - if (*pc != '\0') { //If line is not a blank line - stringstream line_ss(line); + try { if (tb->f_unspecified) { - line_ss >> itmp; - line_ss >> tb->phifile[i]; - line_ss >> tb->efile[i]; + ValueTokenizer values = reader.next_values(3); + values.next_int(); + tb->phifile[i] = values.next_double(); + tb->efile[i] = values.next_double(); } else { - line_ss >> itmp; - line_ss >> tb->phifile[i]; - line_ss >> tb->efile[i]; - line_ss >> tb->ffile[i]; + ValueTokenizer values = reader.next_values(4); + values.next_int(); + tb->phifile[i] = values.next_double(); + tb->efile[i] = values.next_double(); + tb->ffile[i] = values.next_double(); } - if (! line_ss) { - stringstream err_msg; - err_msg << "Read error in table "<< keyword<<", near line "<f_unspecified) && (i==0)) - err_msg << "\n (This sometimes occurs if users forget to specify the \"NOF\" option.)\n"; - error->one(FLERR, err_msg.str().c_str()); - } - } else //if it is a blank line, then skip it. - i--; + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); + } } //for (int i = 0; (i < tb->ninput) && fp; i++) { - - fclose(fp); } /* ---------------------------------------------------------------------- @@ -1252,7 +1214,7 @@ void DihedralTable::spline_table(Table *tb) if ((num_disagreements > tb->ninput/2) && (num_disagreements > 2)) { string msg("Dihedral table has inconsistent forces and energies. (Try \"NOF\".)\n"); - error->all(FLERR,msg.c_str()); + error->all(FLERR, msg); } } // check for consistency if (! tb->f_unspecified) @@ -1353,44 +1315,40 @@ void DihedralTable::param_extract(Table *tb, char *line) tb->f_unspecified = false; //default tb->use_degrees = true; //default - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + if (word == "N") { + tb->ninput = values.next_int(); + } + else if (word == "NOF") { + tb->f_unspecified = true; + } + else if ((word == "DEGREES") || (word == "degrees")) { + tb->use_degrees = true; + } + else if ((word == "RADIANS") || (word == "radians")) { + tb->use_degrees = false; + } + else if (word == "CHECKU") { + checkU_fname = values.next_string(); + } + else if (word == "CHECKF") { + checkF_fname = values.next_string(); + } + // COMMENTING OUT: equilibrium angles are not supported + //else if (word == "EQ") { + // tb->theta0 = values.next_double(); + //} + else { + string err_msg = fmt::format("Invalid keyword in dihedral angle table parameters ({})", word); + error->one(FLERR,err_msg); + } } - else if (strcmp(word,"NOF") == 0) { - tb->f_unspecified = true; - } - else if ((strcmp(word,"DEGREES") == 0) || (strcmp(word,"degrees") == 0)) { - tb->use_degrees = true; - } - else if ((strcmp(word,"RADIANS") == 0) || (strcmp(word,"radians") == 0)) { - tb->use_degrees = false; - } - else if (strcmp(word,"CHECKU") == 0) { - word = strtok(NULL," \t\n\r\f"); - memory->sfree(checkU_fname); - memory->create(checkU_fname,strlen(word)+1,"dihedral_table:checkU"); - strcpy(checkU_fname, word); - } - else if (strcmp(word,"CHECKF") == 0) { - word = strtok(NULL," \t\n\r\f"); - memory->sfree(checkF_fname); - memory->create(checkF_fname,strlen(word)+1,"dihedral_table:checkF"); - strcpy(checkF_fname, word); - } - // COMMENTING OUT: equilibrium angles are not supported - //else if (strcmp(word,"EQ") == 0) { - // word = strtok(NULL," \t\n\r\f"); - // tb->theta0 = atof(word); - //} - else { - string err_msg("Invalid keyword in dihedral angle table parameters"); - err_msg += string(" (") + string(word) + string(")"); - error->one(FLERR,err_msg.c_str()); - } - word = strtok(NULL," \t\n\r\f"); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } if (tb->ninput == 0) diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h index a7b8417b48..8a397b20f2 100644 --- a/src/USER-MISC/dihedral_table.h +++ b/src/USER-MISC/dihedral_table.h @@ -24,6 +24,7 @@ DihedralStyle(table,DihedralTable) #ifndef LMP_DIHEDRAL_TABLE_H #define LMP_DIHEDRAL_TABLE_H #include "dihedral.h" +#include namespace LAMMPS_NS { @@ -43,8 +44,8 @@ class DihedralTable : public Dihedral { protected: int tabstyle,tablength; // double *phi0; <- equilibrium angles not supported - char *checkU_fname; - char *checkF_fname; + std::string checkU_fname; + std::string checkF_fname; struct Table { int ninput; diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 194c25f536..e2283633bc 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -824,13 +824,13 @@ void DihedralTableCut::coeff(int narg, char **arg) string err_msg; err_msg = string("Invalid dihedral table length (") + string(arg[5]) + string(")."); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR,err_msg); } else if ((tb->ninput == 2) && (tabstyle == SPLINE)) { string err_msg; err_msg = string("Invalid dihedral spline table length. (Try linear)\n (") + string(arg[5]) + string(")."); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR,err_msg); } // check for monotonicity @@ -843,7 +843,7 @@ void DihedralTableCut::coeff(int narg, char **arg) string(arg[5]) + string(", ")+i_str.str()+string("th entry)"); if (i==0) err_msg += string("\n(This is probably a mistake with your table format.)\n"); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } @@ -855,7 +855,7 @@ void DihedralTableCut::coeff(int narg, char **arg) string err_msg; err_msg = string("Dihedral table angle range must be < 360 degrees (") +string(arg[5]) + string(")."); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } else { @@ -863,7 +863,7 @@ void DihedralTableCut::coeff(int narg, char **arg) string err_msg; err_msg = string("Dihedral table angle range must be < 2*PI radians (") + string(arg[5]) + string(")."); - error->all(FLERR,err_msg.c_str()); + error->all(FLERR,err_msg); } } @@ -1081,7 +1081,7 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) FILE *fp = force->open_potential(file); if (fp == NULL) { string err_msg = string("Cannot open file ") + string(file); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR,err_msg); } // loop until section found with matching keyword @@ -1090,7 +1090,7 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) if (fgets(line,MAXLINE,fp) == NULL) { string err_msg=string("Did not find keyword \"") +string(keyword)+string("\" in dihedral table file."); - error->one(FLERR, err_msg.c_str()); + error->one(FLERR, err_msg); } if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line if (line[0] == '#') continue; // comment @@ -1376,7 +1376,7 @@ void DihedralTableCut::param_extract(Table *tb, char *line) else { string err_msg("Invalid keyword in dihedral angle table parameters"); err_msg += string(" (") + string(word) + string(")"); - error->one(FLERR,err_msg.c_str()); + error->one(FLERR, err_msg); } word = strtok(NULL," \t\n\r\f"); } diff --git a/src/USER-MISC/fix_accelerate_cos.cpp b/src/USER-MISC/fix_accelerate_cos.cpp index 0d3b66d3f5..88e33023fd 100644 --- a/src/USER-MISC/fix_accelerate_cos.cpp +++ b/src/USER-MISC/fix_accelerate_cos.cpp @@ -58,7 +58,7 @@ void FixAccelerateCos::setup(int vflag) { /* ---------------------------------------------------------------------- */ -void FixAccelerateCos::post_force(int vflag) { +void FixAccelerateCos::post_force(int /* vflag */) { double **x = atom->x; double **f = atom->f; int *type = atom->type; diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp index b8bdc66d08..a1cf1ac2e9 100644 --- a/src/USER-MISC/fix_gle.cpp +++ b/src/USER-MISC/fix_gle.cpp @@ -29,6 +29,7 @@ #include "random_mars.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -251,7 +252,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) : if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; ptr = strtok(line," \t\n\r\f"); @@ -323,7 +324,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) : if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; ptr = strtok(line," \t\n\r\f"); diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp new file mode 100644 index 0000000000..add32e7215 --- /dev/null +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -0,0 +1,586 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratdir_veces + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Adrian A. Schratt and Volker Mohles (ICAMS) +------------------------------------------------------------------------- */ + +#include "fix_orient_eco.h" +#include +#include +#include +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "respa.h" +#include "update.h" +#include "utils.h" +#include "fmt/format.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +static const char cite_fix_orient_eco[] = + "fix orient/eco command:\n\n" + "@Article{Schratt20,\n" + " author = {A. A. Schratt, V. Mohles},\n" + " title = {Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion},\n" + " journal = {Computational Materials Science},\n" + " volume = {182},\n" + " year = {2020},\n" + " pages = {109774},\n" + " doi = {j.commatsci.2020.109774},\n" + " url = {https://doi.org/10.1016/j.commatsci.2020.109774}\n" + "}\n\n"; + +struct FixOrientECO::Nbr { + double duchi; // potential derivative + double real_phi[2][3]; // real part of wave function + double imag_phi[2][3]; // imaginary part of wave function +}; + +/* ---------------------------------------------------------------------- */ + +FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), + dir_filename(NULL), order(NULL), nbr(NULL), list(NULL) +{ + if (lmp->citeme) lmp->citeme->add(cite_fix_orient_eco); + + // get rank of this processor + MPI_Comm_rank(world, &me); + + // check for illegal command + if (narg != 7) error->all(FLERR, "Illegal fix orient/eco command"); + + // set fix flags + scalar_flag = 1; // computes scalar + global_freq = 1; // values can be computed at every timestep + extscalar = 1; // scalar scales with # of atoms + peratom_flag = 1; // quantities are per atom quantities + size_peratom_cols = 2; // # of per atom quantities + peratom_freq = 1; // + + // parse input parameters + u_0 = force->numeric(FLERR, arg[3]); + sign = (u_0 >= 0.0 ? 1 : -1); + eta = force->numeric(FLERR, arg[4]); + r_cut = force->numeric(FLERR, arg[5]); + + // read reference orientations from file + // work on rank 0 only + int n = strlen(arg[6]) + 1; + dir_filename = new char[n]; + strcpy(dir_filename, arg[6]); + if (me == 0) { + char line[IMGMAX]; + char *result; + int count; + + FILE *infile = force->open_potential(dir_filename); + if (infile == NULL) + error->one(FLERR,fmt::format("Cannot open fix orient/eco file {}: {}", + dir_filename, utils::getsyserror())); + for (int i = 0; i < 6; ++i) { + result = fgets(line, IMGMAX, infile); + if (!result) error->one(FLERR, "Fix orient/eco file read failed"); + count = sscanf(line, "%lg %lg %lg", &dir_vec[i][0], &dir_vec[i][1], &dir_vec[i][2]); + if (count != 3) error->one(FLERR, "Fix orient/eco file read failed"); + } + fclose(infile); + + // calculate reciprocal lattice vectors + get_reciprocal(); + + squared_cutoff = r_cut * r_cut; + inv_squared_cutoff = 1.0 / squared_cutoff; + half_u = 0.5 * u_0; + inv_eta = 1.0 / eta; + } + + // initializations + MPI_Bcast(&dir_vec[0][0], 18, MPI_DOUBLE, 0, world); // communicate direct lattice vectors + MPI_Bcast(&reciprocal_vectors[0][0][0], 18, MPI_DOUBLE, 0, world); // communicate reciprocal vectors + MPI_Bcast(&squared_cutoff, 1, MPI_DOUBLE, 0, world); // communicate squared cutoff radius + MPI_Bcast(&inv_squared_cutoff, 1, MPI_DOUBLE, 0, world); // communicate inverse squared cutoff radius + MPI_Bcast(&half_u, 1, MPI_DOUBLE, 0, world); // communicate half potential energy + MPI_Bcast(&inv_eta, 1, MPI_DOUBLE, 0, world); // communicate inverse threshold + + // set comm size needed by this Fix + if (u_0 != 0) comm_forward = sizeof(Nbr) / sizeof(double); + + added_energy = 0.0; // initial energy + + nmax = atom->nmax; + nbr = (Nbr *) memory->smalloc(nmax * sizeof(Nbr), "orient/eco:nbr"); + memory->create(order, nmax, 2, "orient/eco:order"); + array_atom = order; + + // zero the array since a variable may access it before first run + for (int i = 0; i < atom->nlocal; ++i) order[i][0] = order[i][1] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixOrientECO::~FixOrientECO() { + memory->destroy(order); + memory->sfree(nbr); + delete[] dir_filename; +} + +/* ---------------------------------------------------------------------- */ + +int FixOrientECO::setmask() { + int mask = 0; + mask |= POST_FORCE; + mask |= THERMO_ENERGY; + mask |= POST_FORCE_RESPA; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::init() { + // get this processors rank + MPI_Comm_rank(world, &me); + + // compute normalization factor + int neigh = get_norm(); + if (me == 0) { + utils::logmesg(lmp,fmt::format(" fix orient/eco: cutoff={} norm_fac={} " + "neighbors={}\n", r_cut, norm_fac, neigh)); + } + + inv_norm_fac = 1.0 / norm_fac; + + // check parameters + if (r_cut > force->pair->cutforce) { + error->all(FLERR, "Cutoff radius used by fix orient/eco must be smaller than force cutoff"); + } + + // communicate normalization factor + MPI_Bcast(&norm_fac, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world); + + if (strstr(update->integrate_style, "respa")) { + ilevel_respa = ((Respa *) update->integrate)->nlevels - 1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa); + } + + // need a full neighbor list + // perpetual list, built whenever re-neighboring occurs + + int irequest = neighbor->request(this, instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::init_list(int /* id */, NeighList *ptr) { + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::setup(int vflag) { + if (strstr(update->integrate_style, "verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); + post_force_respa(vflag,ilevel_respa, 0); + ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::post_force(int /* vflag */) { + // set local variables + int ii, i, jj, j; // loop variables and atom IDs + int k; // variable to loop over 3 reciprocal directions + int lambda; // variable to loop over 2 crystals + int dim; // variable to loop over 3 spatial components + double dx, dy, dz; // stores current interatomic vector + double squared_distance; // stores current squared distance + double chi; // stores current order parameter + double weight; // stores current weight function + double scalar_product; // stores current scalar product + double omega; // phase of sine transition + double omega_pre = MY_PI2 * inv_eta; // prefactor for omega + double duchi_pre = half_u * MY_PI * inv_eta * inv_norm_fac; // prefactor for duchi + double sin_om; // stores the value of the sine transition + + // initialize added energy at this step + added_energy = 0.0; + + // set local pointers and neighbor lists + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int nall = atom->nlocal + atom->nghost; + + int inum = list->inum; + int jnum; + int *ilist = list->ilist; + int *jlist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + // insure nbr and order data structures are adequate size + if (nall > nmax) { + nmax = nall; + memory->destroy(nbr); + memory->destroy(order); + nbr = (Nbr *) memory->smalloc(nmax * sizeof(Nbr), "orient/eco:nbr"); + memory->create(order, nmax, 2, "orient/eco:order"); + array_atom = order; + } + + // loop over owned atoms and compute order parameter + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // initializations + chi = 0.0; + for (k = 0; k < 3; ++k) { + nbr[i].real_phi[0][k] = nbr[i].real_phi[1][k] = 0.0; + nbr[i].imag_phi[0][k] = nbr[i].imag_phi[1][k] = 0.0; + } + + // loop over all neighbors of atom i + for (jj = 0; jj < jnum; ++jj) { + j = jlist[jj]; + j &= NEIGHMASK; + + // vector difference + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + squared_distance = dx * dx + dy * dy + dz * dz; + + if (squared_distance < squared_cutoff) { + squared_distance *= inv_squared_cutoff; + weight = squared_distance * (squared_distance - 2.0) + 1.0; + + for (lambda = 0; lambda < 2; ++lambda) { + for (k = 0; k < 3; ++k) { + scalar_product = reciprocal_vectors[lambda][k][0] * dx + reciprocal_vectors[lambda][k][1] * dy + reciprocal_vectors[lambda][k][2] * dz; + nbr[i].real_phi[lambda][k] += weight * cos(scalar_product); + nbr[i].imag_phi[lambda][k] += weight * sin(scalar_product); + } + } + } + } + + // collect contributions + for (k = 0; k < 3; ++k) { + chi += (nbr[i].real_phi[0][k] * nbr[i].real_phi[0][k] + nbr[i].imag_phi[0][k] * nbr[i].imag_phi[0][k] - + nbr[i].real_phi[1][k] * nbr[i].real_phi[1][k] - nbr[i].imag_phi[1][k] * nbr[i].imag_phi[1][k]); + } + chi *= inv_norm_fac; + order[i][0] = chi; + + // compute normalized order parameter + // and potential energy + if (chi > eta) { + added_energy += half_u; + nbr[i].duchi = 0.0; + order[i][1] = sign; + } else if (chi < -eta) { + added_energy -= half_u; + nbr[i].duchi = 0.0; + order[i][1] = -sign; + } else { + omega = omega_pre * chi; + sin_om = sin(omega); + + added_energy += half_u * sin_om; + nbr[i].duchi = duchi_pre * cos(omega); + order[i][1] = sign * sin_om; + } + + // compute product with potential derivative + for (k = 0; k < 3; ++k) { + for (lambda = 0; lambda < 2; ++lambda) { + nbr[i].real_phi[lambda][k] *= nbr[i].duchi; + nbr[i].imag_phi[lambda][k] *= nbr[i].duchi; + } + } + } + + // set additional local variables + double gradient_ii_cos[2][3][3]; // gradient ii cosine term + double gradient_ii_sin[2][3][3]; // gradient ii sine term + double gradient_ij_vec[2][3][3]; // gradient ij vector term + double gradient_ij_sca[2][3]; // gradient ij scalar term + double weight_gradient_prefactor; // gradient prefactor + double weight_gradient[3]; // gradient of weight + double cos_scalar_product; // cosine of scalar product + double sin_scalar_product; // sine of scalar product + double gcos_scalar_product; // gradient weight function * cosine of scalar product + double gsin_scalar_product; // gradient weight function * sine of scalar product + + // compute force only if synthetic + // potential is not zero + if (u_0 != 0.0) { + // communicate to acquire nbr data for ghost atoms + comm->forward_comm_fix(this); + + // loop over all atoms + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + const bool no_boundary_atom = (nbr[i].duchi == 0.0); + + // skip atoms not in group + if (!(mask[i] & groupbit)) continue; + + // initializations + for (k = 0; k < 3; ++k) { + for (lambda = 0; lambda < 2; ++lambda) { + for (dim = 0; dim < 3; ++dim) { + gradient_ii_cos[lambda][k][dim] = 0.0; + gradient_ii_sin[lambda][k][dim] = 0.0; + gradient_ij_vec[lambda][k][dim] = 0.0; + } + gradient_ij_sca[lambda][k] = 0.0; + } + } + // loop over all neighbors of atom i + // for those within squared_cutoff, compute force + for (jj = 0; jj < jnum; ++jj) { + j = jlist[jj]; + j &= NEIGHMASK; + + // do not compute force on atom i if it is far from boundary + if ((nbr[j].duchi == 0.0) && no_boundary_atom) continue; + + // vector difference + dx = x[i][0] - x[j][0]; + dy = x[i][1] - x[j][1]; + dz = x[i][2] - x[j][2]; + squared_distance = dx * dx + dy * dy + dz * dz; + + if (squared_distance < squared_cutoff) { + // compute force on atom i + // need weight and its gradient + squared_distance *= inv_squared_cutoff; + weight = squared_distance * (squared_distance - 2.0) + 1.0; + weight_gradient_prefactor = 4.0 * (squared_distance - 1.0) * inv_squared_cutoff; + weight_gradient[0] = weight_gradient_prefactor * dx; + weight_gradient[1] = weight_gradient_prefactor * dy; + weight_gradient[2] = weight_gradient_prefactor * dz; + + // (1) compute scalar product and sine and cosine of it + // (2) compute product of sine and cosine with gradient of weight function + // (3) compute gradient_ii_cos and gradient_ii_sin by summing up result of (2) + // (4) compute gradient_ij_vec and gradient_ij_sca + for (lambda = 0; lambda < 2; ++lambda) { + for (k = 0; k < 3; ++k) { + scalar_product = reciprocal_vectors[lambda][k][0] * dx + reciprocal_vectors[lambda][k][1] * dy + reciprocal_vectors[lambda][k][2] * dz; + cos_scalar_product = cos(scalar_product); + sin_scalar_product = sin(scalar_product); + for (dim = 0; dim < 3; ++dim) { + gradient_ii_cos[lambda][k][dim] += (gcos_scalar_product = weight_gradient[dim] * cos_scalar_product); + gradient_ii_sin[lambda][k][dim] += (gsin_scalar_product = weight_gradient[dim] * sin_scalar_product); + gradient_ij_vec[lambda][k][dim] += (nbr[j].real_phi[lambda][k] * gcos_scalar_product - nbr[j].imag_phi[lambda][k] * gsin_scalar_product); + } + gradient_ij_sca[lambda][k] += weight * (nbr[j].real_phi[lambda][k] * sin_scalar_product + nbr[j].imag_phi[lambda][k] * cos_scalar_product); + } + } + } + } + + // sum contributions + for (k = 0; k < 3; ++k) { + for (dim = 0; dim < 3; ++dim) { + f[i][dim] -= (nbr[i].real_phi[0][k] * gradient_ii_cos[0][k][dim] + nbr[i].imag_phi[0][k] * gradient_ii_sin[0][k][dim] + gradient_ij_vec[0][k][dim] + reciprocal_vectors[1][k][dim] * gradient_ij_sca[1][k]); + f[i][dim] += (nbr[i].real_phi[1][k] * gradient_ii_cos[1][k][dim] + nbr[i].imag_phi[1][k] * gradient_ii_sin[1][k][dim] + gradient_ij_vec[1][k][dim] + reciprocal_vectors[0][k][dim] * gradient_ij_sca[0][k]); + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::post_force_respa(int vflag, int ilevel, int /* iloop */) { + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +double FixOrientECO::compute_scalar() { + double added_energy_total; + MPI_Allreduce(&added_energy, &added_energy_total, 1, MPI_DOUBLE, MPI_SUM, world); + return added_energy_total; +} + +/* ---------------------------------------------------------------------- */ + +int FixOrientECO::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int */*pbc*/) { + int i, j; + int m = 0; + + for (i = 0; i < n; ++i) { + j = list[i]; + *((Nbr*)&buf[m]) = nbr[j]; + m += sizeof(Nbr)/sizeof(double); + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixOrientECO::unpack_forward_comm(int n, int first, double *buf) { + int i; + int last = first + n; + int m = 0; + + for (i = first; i < last; ++i) { + nbr[i] = *((Nbr*) &buf[m]); + m += sizeof(Nbr) / sizeof(double); + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays + ------------------------------------------------------------------------- */ + +double FixOrientECO::memory_usage() { + double bytes = nmax * sizeof(Nbr); + bytes += 2 * nmax * sizeof(double); + return bytes; +} + +/* ---------------------------------------------------------------------- + reciprocal lattice vectors from file input + ------------------------------------------------------------------------- */ + +void FixOrientECO::get_reciprocal() { + // volume of unit cell A + double vol = 0.5 * (dir_vec[0][0] * (dir_vec[1][1] * dir_vec[2][2] - dir_vec[2][1] * dir_vec[1][2]) + dir_vec[1][0] * (dir_vec[2][1] * dir_vec[0][2] - dir_vec[0][1] * dir_vec[2][2]) + dir_vec[2][0] * (dir_vec[0][1] * dir_vec[1][2] - dir_vec[1][1] * dir_vec[0][2])) / MY_PI; + double i_vol = 1.0 / vol; + + // grain A: reciprocal_vectors 0 + reciprocal_vectors[0][0][0] = (dir_vec[1][1] * dir_vec[2][2] - dir_vec[2][1] * dir_vec[1][2]) * i_vol; + reciprocal_vectors[0][0][1] = (dir_vec[1][2] * dir_vec[2][0] - dir_vec[2][2] * dir_vec[1][0]) * i_vol; + reciprocal_vectors[0][0][2] = (dir_vec[1][0] * dir_vec[2][1] - dir_vec[2][0] * dir_vec[1][1]) * i_vol; + + // grain A: reciprocal_vectors 1 + reciprocal_vectors[0][1][0] = (dir_vec[2][1] * dir_vec[0][2] - dir_vec[0][1] * dir_vec[2][2]) * i_vol; + reciprocal_vectors[0][1][1] = (dir_vec[2][2] * dir_vec[0][0] - dir_vec[0][2] * dir_vec[2][0]) * i_vol; + reciprocal_vectors[0][1][2] = (dir_vec[2][0] * dir_vec[0][1] - dir_vec[0][0] * dir_vec[2][1]) * i_vol; + + // grain A: reciprocal_vectors 2 + reciprocal_vectors[0][2][0] = (dir_vec[0][1] * dir_vec[1][2] - dir_vec[1][1] * dir_vec[0][2]) * i_vol; + reciprocal_vectors[0][2][1] = (dir_vec[0][2] * dir_vec[1][0] - dir_vec[1][2] * dir_vec[0][0]) * i_vol; + reciprocal_vectors[0][2][2] = (dir_vec[0][0] * dir_vec[1][1] - dir_vec[1][0] * dir_vec[0][1]) * i_vol; + + // volume of unit cell B + vol = 0.5 * (dir_vec[3][0] * (dir_vec[4][1] * dir_vec[5][2] - dir_vec[5][1] * dir_vec[4][2]) + dir_vec[4][0] * (dir_vec[5][1] * dir_vec[3][2] - dir_vec[3][1] * dir_vec[5][2]) + dir_vec[5][0] * (dir_vec[3][1] * dir_vec[4][2] - dir_vec[4][1] * dir_vec[3][2])) / MY_PI; + i_vol = 1.0 / vol; + + // grain B: reciprocal_vectors 0 + reciprocal_vectors[1][0][0] = (dir_vec[4][1] * dir_vec[5][2] - dir_vec[5][1] * dir_vec[4][2]) * i_vol; + reciprocal_vectors[1][0][1] = (dir_vec[4][2] * dir_vec[5][0] - dir_vec[5][2] * dir_vec[4][0]) * i_vol; + reciprocal_vectors[1][0][2] = (dir_vec[4][0] * dir_vec[5][1] - dir_vec[5][0] * dir_vec[4][1]) * i_vol; + + // grain B: reciprocal_vectors 1 + reciprocal_vectors[1][1][0] = (dir_vec[5][1] * dir_vec[3][2] - dir_vec[3][1] * dir_vec[5][2]) * i_vol; + reciprocal_vectors[1][1][1] = (dir_vec[5][2] * dir_vec[3][0] - dir_vec[3][2] * dir_vec[5][0]) * i_vol; + reciprocal_vectors[1][1][2] = (dir_vec[5][0] * dir_vec[3][1] - dir_vec[3][0] * dir_vec[5][1]) * i_vol; + + // grain B: reciprocal_vectors 2 + reciprocal_vectors[1][2][0] = (dir_vec[3][1] * dir_vec[4][2] - dir_vec[4][1] * dir_vec[3][2]) * i_vol; + reciprocal_vectors[1][2][1] = (dir_vec[3][2] * dir_vec[4][0] - dir_vec[4][2] * dir_vec[3][0]) * i_vol; + reciprocal_vectors[1][2][2] = (dir_vec[3][0] * dir_vec[4][1] - dir_vec[4][0] * dir_vec[3][1]) * i_vol; +} + +/* ---------------------------------------------------------------------- + normalization factor + ------------------------------------------------------------------------- */ + +int FixOrientECO::get_norm() { + // set up local variables + double delta[3]; // relative position + double squared_distance; // squared distance of atoms i and j + double weight; // weight function for atoms i and j + double wsum = 0.0; // sum of all weight functions + double scalar_product; // scalar product + double reesum[3] = {0.0, 0.0, 0.0}; // sum of real part + double imesum[3] = {0.0, 0.0, 0.0}; // sum of imaginary part + + int max_co = 4; // will produce wrong results for rcut > 3 * lattice constant + + int neigh = 0; // count number of neighbors used + + // loop over ideal lattice positions + int i, k, idx[3]; + for (idx[0] = -max_co; idx[0] <= max_co; ++idx[0]) { + for (idx[1] = -max_co; idx[1] <= max_co; ++idx[1]) { + for (idx[2] = -max_co; idx[2] <= max_co; ++idx[2]) { + // distance of atoms + for (i = 0; i < 3; ++i) { + delta[i] = dir_vec[0][i] * idx[0] + dir_vec[1][i] * idx[1] + dir_vec[2][i] * idx[2]; + } + squared_distance = delta[0] * delta[0] + delta[1] * delta[1] + delta[2] * delta[2]; + + // check if atom is within cutoff region + if ((squared_distance != 0.0) and (squared_distance < squared_cutoff)) { + ++neigh; + squared_distance *= inv_squared_cutoff; + + // weight + weight = squared_distance * (squared_distance - 2.0) + 1.0; + wsum += weight; + + // three reciprocal directions + for (k = 0; k < 3; ++k) { + scalar_product = reciprocal_vectors[1][k][0] * delta[0] + reciprocal_vectors[1][k][1] * delta[1] + reciprocal_vectors[1][k][2] * delta[2]; + reesum[k] += weight * cos(scalar_product); + imesum[k] -= weight * sin(scalar_product); + } + } + } + } + } + + // compute normalization + norm_fac = 3.0 * wsum * wsum; + for (k = 0; k < 3; ++k) { + norm_fac -= reesum[k] * reesum[k] + imesum[k] * imesum[k]; + } + return neigh; +} + + + diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h new file mode 100644 index 0000000000..9ae48be1f3 --- /dev/null +++ b/src/USER-MISC/fix_orient_eco.h @@ -0,0 +1,80 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(orient/eco,FixOrientECO) + +#else + +#ifndef LMP_FIX_ORIENT_ECO_H +#define LMP_FIX_ORIENT_ECO_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixOrientECO : public Fix { + public: + FixOrientECO(class LAMMPS *, int, char **); + ~FixOrientECO(); + int setmask(); + void init(); + void init_list(int, class NeighList *); + void setup(int); + void post_force(int); + void post_force_respa(int, int, int); + double compute_scalar(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double memory_usage(); + + private: + struct Nbr; // forward declaration. private struct for managing precomputed terms + + int me; // this processors rank + int nmax; // maximal # of owned + ghost atoms on this processor + int ilevel_respa; // used for RESPA integrator only + + int sign; // from sign of u + double u_0; // synthetic potential energy + double half_u; // half synthetic potential energy + double eta; // threshold for thermal effects + double inv_eta; // inverse threshold for thermal effects + double r_cut; // cutoff radius + double squared_cutoff; // squared cutoff radius + double inv_squared_cutoff; // inverse squared cutoff radius + char *dir_filename; // filename of reference grain input + double dir_vec[6][3]; // direct lattice vectors + double reciprocal_vectors[2][3][3]; // reciprocal lattice vectors + + double added_energy; // energy added by fix + + double **order; // order parameter and normalized order + // parameter per atom + + double norm_fac; // normalization constant + double inv_norm_fac; // inverse normalization constant + + Nbr *nbr; // pointer on array of precomputed terms + class NeighList *list; // LAMMPS' neighbor list + + void get_reciprocal(); // calculate reciprocal lattice vectors + int get_norm(); // compute normalization factor +}; + +} + +#endif // LMP_FIX_ORIENT_ECO_H +#endif // FIX_CLASS + diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index a03e24ed35..4941f2c7b3 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -31,6 +31,7 @@ #include "citeme.h" #include "math_special.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathSpecial; @@ -387,7 +388,7 @@ void PairAGNI::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; if (nwords > MAXWORD) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index bb28d056ac..e6b0e5acc6 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -254,7 +254,7 @@ void PairDRIP::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -273,7 +273,7 @@ void PairDRIP::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 8dee4a606b..d873a04c39 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -35,6 +35,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -905,7 +906,7 @@ void PairEDIP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -924,7 +925,7 @@ void PairEDIP::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 9f953610de..cfda5c1a7c 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -31,6 +31,7 @@ #include "memory.h" #include "error.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -671,7 +672,7 @@ void PairEDIPMulti::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -690,7 +691,7 @@ void PairEDIPMulti::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 62ef24da85..2036df7add 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -30,6 +30,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" @@ -619,7 +620,7 @@ void PairExTeP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -638,7 +639,7 @@ void PairExTeP::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) @@ -744,7 +745,7 @@ void PairExTeP::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // words = ptrs to all words in line diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index cf77f7e1ee..32689307c0 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -34,6 +34,7 @@ #include "my_page.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -286,7 +287,7 @@ void PairILPGrapheneHBN::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -305,7 +306,7 @@ void PairILPGrapheneHBN::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 3f624fc785..f5f2a6ca01 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -34,6 +34,7 @@ #include "my_page.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -287,7 +288,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -306,7 +307,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 61c326ac87..07f0a766e4 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -32,6 +32,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -345,7 +346,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -364,7 +365,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index 8930042cef..f6464153e5 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -33,6 +33,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -341,7 +342,7 @@ void PairLebedevaZ::read_file(char *filename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -360,7 +361,7 @@ void PairLebedevaZ::read_file(char *filename) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-MISC/pair_mesocnt.cpp b/src/USER-MISC/pair_mesocnt.cpp index 4864dab950..f486814feb 100644 --- a/src/USER-MISC/pair_mesocnt.cpp +++ b/src/USER-MISC/pair_mesocnt.cpp @@ -34,6 +34,7 @@ #include "error.h" #include "update.h" #include "utils.h" +#include "fmt/format.h" #include "math_const.h" #include "math_extra.h" @@ -759,11 +760,9 @@ void PairMesoCNT::read_file() // open file fp = force->open_potential(file); - if (fp == NULL) { - std::string str("Cannot open mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open mesocnt file: {}",file)); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // potential parameters @@ -771,18 +770,15 @@ void PairMesoCNT::read_file() utils::sfgets(FLERR,line,MAXLINE,fp,file,error); num = sscanf(line,"%d %d %d %d", &uinf_points,&gamma_points,&phi_points,&usemi_points); - if (num != 4) { - std::string str("Could not correctly parse line 2 in mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (num != 4) + error->one(FLERR,fmt::format("Could not correctly parse line 2 in " + "mesocnt file: {}",file)); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); num = sscanf(line,"%lg %lg %lg %lg",&r_ang,&sig_ang,&delta1,&delta2); - if (num != 4) { - std::string str("Could not correctly parse line 3 in mesocnt file: "); - str += file; - error->one(FLERR,str.c_str()); - } + if (num != 4) + error->one(FLERR,fmt::format("Could not correctly parse line 3 in " + "mesocnt file: {}",file)); } MPI_Bcast(&uinf_points,1,MPI_INT,0,world); @@ -850,11 +846,9 @@ void PairMesoCNT::read_data(FILE *fp, double *data, double x,xtemp,dxtemp; for (int i = 0; i < ninput; i++) { - if (NULL == fgets(line,MAXLINE,fp)) { - std::string str("Premature end of file in pair table "); - str += file; - error->one(FLERR,str.c_str()); - } + if (NULL == fgets(line,MAXLINE,fp)) + error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file)); + if (i > 0) xtemp = x; if (2 != sscanf(line,"%lg %lg",&x,&data[i])) cerror++; if (i == 0) { @@ -869,24 +863,18 @@ void PairMesoCNT::read_data(FILE *fp, double *data, // warn if data was read incompletely, e.g. columns were missing if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines were incomplete\n" - " or could not be parsed completely\n" - " in pair table ",cerror,ninput); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); + std::string mesg = fmt::format("{} of {} lines were incomplete or could " + "or could not be parsed completely in " + " pair table: {}",cerror,ninput,file); + error->warning(FLERR,mesg); } // warn if spacing between data points is not constant if (serror) { - char str[128]; - sprintf(str,"%d spacings in first column were different\n" - " from first spacing in pair table ",serror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); + std::string mesg = fmt::format("{} spacings in first column were different " + " from first spacing in pair table: {}",serror,file); + error->warning(FLERR,mesg); } } @@ -911,11 +899,9 @@ void PairMesoCNT::read_data(FILE *fp, double **data, for (int i = 0; i < ninput; i++) { if (i > 0) xtemp = x; for (int j = 0; j < ninput; j++) { - if (NULL == fgets(line,MAXLINE,fp)) { - std::string str("Premature end of file in pair table "); - str += file; - error->one(FLERR,str.c_str()); - } + if (NULL == fgets(line,MAXLINE,fp)) + error->one(FLERR,fmt::format("Premature end of file in pair table: {}",file)); + if (j > 0) ytemp = y; if (3 != sscanf(line,"%lg %lg %lg",&x,&y,&data[i][j])) cerror++; if (i == 0 && j == 0) ystart = y; @@ -936,34 +922,21 @@ void PairMesoCNT::read_data(FILE *fp, double **data, // warn if data was read incompletely, e.g. columns were missing - if (cerror) { - char str[128]; - sprintf(str,"%d of %d lines were incomplete\n" - " or could not be parsed completely\n" - " in pair table ",cerror,ninput*ninput); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } + if (cerror) + error->warning(FLERR,fmt::format("{} of {} lines were incomplete or could " + "not be parsed completely in pair table: {}", + cerror,ninput*ninput,file)); // warn if spacing between data points is not constant - if (sxerror) { - char str[128]; - sprintf(str,"%d spacings in first column were different\n" - " from first spacing in pair table ",sxerror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } - if (syerror) { - char str[128]; - sprintf(str,"%d spacings in second column were different\n" - " from first spacing in pair table ",syerror); - std::string errstr = str; - errstr += file; - error->warning(FLERR,errstr.c_str()); - } + if (sxerror) + error->warning(FLERR,fmt::format("{} spacings in first column were different " + " from first spacing in pair table: {}", + sxerror,file)); + if (syerror) + error->warning(FLERR,fmt::format("{} spacings in second column were different " + " from first spacing in pair table: {}", + syerror,file)); } /* ---------------------------------------------------------------------- diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 5c4f60f354..57c897bdfc 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -32,6 +32,7 @@ #include "force.h" #include "comm.h" #include "memory.h" +#include "utils.h" #include "error.h" @@ -873,7 +874,7 @@ void PairTersoffTable::read_file(char *file) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); if (nwords == 0) continue; // concatenate additional lines until have params_per_line words @@ -892,7 +893,7 @@ void PairTersoffTable::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + nwords = utils::count_words(line); } if (nwords != params_per_line) diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index e5eebfebfc..d4d2d25601 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr) fbond = -4.0 * kdr; - if (EFLAG) ebond = kdr; + if (EFLAG) ebond = kdr*dr; // apply force to each of 2 atoms diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index d7216a4571..51e65d24ed 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/USER-OMP/fix_omp.cpp @@ -63,7 +63,8 @@ static int get_tid() FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL), - _nthr(-1), _neighbor(true), _mixed(false), _reduced(true) + _nthr(-1), _neighbor(true), _mixed(false), _reduced(true), + _pair_compute_flag(false), _kspace_compute_flag(false) { if (narg < 4) error->all(FLERR,"Illegal package omp command"); @@ -207,6 +208,11 @@ void FixOMP::init() && (strstr(update->integrate_style,"respa/omp") == NULL)) error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles"); + if (force->pair && force->pair->compute_flag) _pair_compute_flag = true; + else _pair_compute_flag = false; + if (force->kspace && force->kspace->compute_flag) _kspace_compute_flag = true; + else _kspace_compute_flag = false; + int check_hybrid, kspace_split; last_pair_hybrid = NULL; last_omp_style = NULL; @@ -254,7 +260,7 @@ void FixOMP::init() } \ } - if (kspace_split <= 0) { + if (_pair_compute_flag && (kspace_split <= 0)) { CheckStyleForOMP(pair); CheckHybridForOMP(pair,Pair); if (check_hybrid) { @@ -275,7 +281,7 @@ void FixOMP::init() CheckHybridForOMP(improper,Improper); } - if (kspace_split >= 0) { + if (_kspace_compute_flag && (kspace_split >= 0)) { CheckStyleForOMP(kspace); } diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index 55e042dd52..3020a927fd 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -70,6 +70,8 @@ class FixOMP : public Fix { bool _neighbor; // en/disable threads for neighbor list construction bool _mixed; // whether to prefer mixed precision compute kernels bool _reduced; // whether forces have been reduced for this step + bool _pair_compute_flag; // whether pair_compute is called + bool _kspace_compute_flag; // whether kspace_compute is called void set_neighbor_omp(); }; diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index d36574713f..e8f56a9700 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -25,11 +25,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMAlloyOMP::PairEAMAlloyOMP(LAMMPS *lmp) : PairEAMOMP(lmp) @@ -117,94 +117,107 @@ void PairEAMAlloyOMP::read_file(char *filename) { Setfl *file = setfl; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(PairEAM::lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int)values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + reader.next_dvector(&file->rhor[i][1], file->nr); + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->rhor[i][1], file->nr, MPI_DOUBLE, 0, world); + } - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho"); - memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements,file->nr+1, - "pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]); - MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } - - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); - } - - // close the potential file - - if (me == 0) fclose(fptr); } /* ---------------------------------------------------------------------- diff --git a/src/USER-OMP/pair_eam_cd_omp.cpp b/src/USER-OMP/pair_eam_cd_omp.cpp deleted file mode 100644 index 874a2fa252..0000000000 --- a/src/USER-OMP/pair_eam_cd_omp.cpp +++ /dev/null @@ -1,542 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - This software is distributed under the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) -------------------------------------------------------------------------- */ - -#include "omp_compat.h" -#include -#include - -#include "pair_eam_cd_omp.h" -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" - -#include "suffix.h" -using namespace LAMMPS_NS; - -// This is for debugging purposes. The ASSERT() macro is used in the code to check -// if everything runs as expected. Change this to #if 0 if you don't need the checking. -#if 0 - #define ASSERT(cond) ((!(cond)) ? my_failure(error,__FILE__,__LINE__) : my_noop()) - - inline void my_noop() {} - inline void my_failure(Error* error, const char* file, int line) { - char str[1024]; - sprintf(str,"Assertion failure: File %s, line %i", file, line); - error->one(FLERR,str); - } -#else - #define ASSERT(cond) -#endif - -/* ---------------------------------------------------------------------- */ - -PairEAMCDOMP::PairEAMCDOMP(LAMMPS *lmp, int _cdeamVersion) : - PairEAM(lmp), PairEAMCD(lmp,_cdeamVersion), ThrOMP(lmp, THR_PAIR) -{ - suffix_flag |= Suffix::OMP; - respa_enable = 0; -} - -/* ---------------------------------------------------------------------- */ - -void PairEAMCDOMP::compute(int eflag, int vflag) -{ - ev_init(eflag,vflag); - - const int nall = atom->nlocal + atom->nghost; - const int nthreads = comm->nthreads; - const int inum = list->inum; - - // grow energy and fp arrays if necessary - // need to be atom->nmax in length - - if (atom->nmax > nmax) { - memory->destroy(rho); - memory->destroy(rhoB); - memory->destroy(D_values); - memory->destroy(fp); - nmax = atom->nmax; - memory->create(rho,nthreads*nmax,"pair:rho"); - memory->create(rhoB,nthreads*nmax,"pair:mu"); - memory->create(D_values,nthreads*nmax,"pair:D_values"); - memory->create(fp,nmax,"pair:fp"); - } - -#if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) -#endif - { - int ifrom, ito, tid; - - loop_setup_thr(ifrom, ito, tid, inum, nthreads); - ThrData *thr = fix->get_thr(tid); - thr->timer(Timer::START); - ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr); - - if (force->newton_pair) - thr->init_cdeam(nall, rho, rhoB, D_values); - else - thr->init_cdeam(atom->nlocal, rho, rhoB, D_values); - - switch (cdeamVersion) { - - case 1: - - if (evflag) { - if (eflag) { - if (force->newton_pair) eval<1,1,1,1>(ifrom, ito, thr); - else eval<1,1,0,1>(ifrom, ito, thr); - } else { - if (force->newton_pair) eval<1,0,1,1>(ifrom, ito, thr); - else eval<1,0,0,1>(ifrom, ito, thr); - } - } else { - if (force->newton_pair) eval<0,0,1,1>(ifrom, ito, thr); - else eval<0,0,0,1>(ifrom, ito, thr); - } - break; - - case 2: - - if (evflag) { - if (eflag) { - if (force->newton_pair) eval<1,1,1,2>(ifrom, ito, thr); - else eval<1,1,0,2>(ifrom, ito, thr); - } else { - if (force->newton_pair) eval<1,0,1,2>(ifrom, ito, thr); - else eval<1,0,0,2>(ifrom, ito, thr); - } - } else { - if (force->newton_pair) eval<0,0,1,2>(ifrom, ito, thr); - else eval<0,0,0,2>(ifrom, ito, thr); - } - break; - - default: - { -#if defined(_OPENMP) -#pragma omp master -#endif - error->all(FLERR,"unsupported eam/cd pair style variant"); - } - } - - thr->timer(Timer::PAIR); - reduce_thr(this, eflag, vflag, thr); - } // end of omp parallel region -} - -template -void PairEAMCDOMP::eval(int iifrom, int iito, ThrData * const thr) -{ - int i,j,ii,jj,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,rhoip,rhojp,recip,phi; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = 0.0; - - const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; - dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; - double * const rho_t = thr->get_rho(); - double * const rhoB_t = thr->get_rhoB(); - double * const D_values_t = thr->get_D_values(); - const int tid = thr->get_tid(); - const int nthreads = comm->nthreads; - - const int * _noalias const type = atom->type; - const int nlocal = atom->nlocal; - const int nall = nlocal + atom->nghost; - - double fxtmp,fytmp,fztmp; - - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // Stage I - - // Compute rho and rhoB at each local atom site. - // Additionally calculate the D_i values here if we are using the one-site formulation. - // For the two-site formulation we have to calculate the D values in an extra loop (Stage II). - - for (ii = iifrom; ii < iito; ii++) { - i = ilist[ii]; - xtmp = x[i].x; - ytmp = x[i].y; - ztmp = x[i].z; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = xtmp - x[j].x; - dely = ytmp - x[j].y; - delz = ztmp - x[j].z; - rsq = delx*delx + dely*dely + delz*delz; - - if(rsq < cutforcesq) { - jtype = type[j]; - double r = sqrt(rsq); - const EAMTableIndex index = radiusToTableIndex(r); - double localrho = RhoOfR(index, jtype, itype); - rho_t[i] += localrho; - if(jtype == speciesB) rhoB_t[i] += localrho; - if(NEWTON_PAIR || j < nlocal) { - localrho = RhoOfR(index, itype, jtype); - rho_t[j] += localrho; - if(itype == speciesB) rhoB_t[j] += localrho; - } - - if(CDEAMVERSION == 1 && itype != jtype) { - // Note: if the i-j interaction is not concentration dependent (because either - // i or j are not species A or B) then its contribution to D_i and D_j should - // be ignored. - // This if-clause is only required for a ternary. - if((itype == speciesA && jtype == speciesB) - || (jtype == speciesA && itype == speciesB)) { - double Phi_AB = PhiOfR(index, itype, jtype, 1.0 / r); - D_values_t[i] += Phi_AB; - if(NEWTON_PAIR || j < nlocal) - D_values_t[j] += Phi_AB; - } - } - } - } - } - - // wait until all threads are done with computation - sync_threads(); - - // communicate and sum densities - - if (NEWTON_PAIR) { - // reduce per thread density - thr->timer(Timer::PAIR); - data_reduce_thr(rho, nall, nthreads, 1, tid); - data_reduce_thr(rhoB, nall, nthreads, 1, tid); - if (CDEAMVERSION==1) - data_reduce_thr(D_values, nall, nthreads, 1, tid); - - // wait until reduction is complete - sync_threads(); - -#if defined(_OPENMP) -#pragma omp master -#endif - { communicationStage = 1; - comm->reverse_comm_pair(this); } - - // wait until master thread is done with communication - sync_threads(); - - } else { - // reduce per thread density - thr->timer(Timer::PAIR); - data_reduce_thr(rho, nlocal, nthreads, 1, tid); - data_reduce_thr(rhoB, nlocal, nthreads, 1, tid); - if (CDEAMVERSION==1) - data_reduce_thr(D_values, nlocal, nthreads, 1, tid); - - // wait until reduction is complete - sync_threads(); - } - - // fp = derivative of embedding energy at each atom - // phi = embedding energy at each atom - - for (ii = iifrom; ii < iito; ii++) { - i = ilist[ii]; - EAMTableIndex index = rhoToTableIndex(rho[i]); - fp[i] = FPrimeOfRho(index, type[i]); - if(EFLAG) { - phi = FofRho(index, type[i]); - e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr); - } - } - - // wait until all theads are done with computation - sync_threads(); - - // Communicate derivative of embedding function and densities - // and D_values (this for one-site formulation only). -#if defined(_OPENMP) -#pragma omp master -#endif - { communicationStage = 2; - comm->forward_comm_pair(this); } - - // wait until master thread is done with communication - sync_threads(); - - - // The electron densities may not drop to zero because then the concentration would no longer be defined. - // But the concentration is not needed anyway if there is no interaction with another atom, which is the case - // if the electron density is exactly zero. That's why the following lines have been commented out. - // - //for(i = 0; i < nlocal + atom->nghost; i++) { - // if(rho[i] == 0 && (type[i] == speciesA || type[i] == speciesB)) - // error->one(FLERR,"CD-EAM potential routine: Detected atom with zero electron density."); - //} - - // Stage II - // This is only required for the original two-site formulation of the CD-EAM potential. - - if(CDEAMVERSION == 2) { - // Compute intermediate value D_i for each atom. - for (ii = iifrom; ii < iito; ii++) { - i = ilist[ii]; - xtmp = x[i].x; - ytmp = x[i].y; - ztmp = x[i].z; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - // This code line is required for ternary alloys. - if(itype != speciesA && itype != speciesB) continue; - - double x_i = rhoB[i] / rho[i]; // Concentration at atom i. - - for(jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - if(itype == jtype) continue; - - // This code line is required for ternary alloys. - if(jtype != speciesA && jtype != speciesB) continue; - - delx = xtmp - x[j].x; - dely = ytmp - x[j].y; - delz = ztmp - x[j].z; - rsq = delx*delx + dely*dely + delz*delz; - - if(rsq < cutforcesq) { - double r = sqrt(rsq); - const EAMTableIndex index = radiusToTableIndex(r); - - // The concentration independent part of the cross pair potential. - double Phi_AB = PhiOfR(index, itype, jtype, 1.0 / r); - - // Average concentration of two sites - double x_ij = 0.5 * (x_i + rhoB[j]/rho[j]); - - // Calculate derivative of h(x_ij) polynomial function. - double h_prime = evalHprime(x_ij); - - D_values_t[i] += h_prime * Phi_AB / (2.0 * rho[i] * rho[i]); - if(NEWTON_PAIR || j < nlocal) - D_values_t[j] += h_prime * Phi_AB / (2.0 * rho[j] * rho[j]); - } - } - } - - if (NEWTON_PAIR) { - thr->timer(Timer::PAIR); - data_reduce_thr(D_values, nall, nthreads, 1, tid); - - // wait until reduction is complete - sync_threads(); - -#if defined(_OPENMP) -#pragma omp master -#endif - { communicationStage = 3; - comm->reverse_comm_pair(this); } - - // wait until master thread is done with communication - sync_threads(); - - } else { - thr->timer(Timer::PAIR); - data_reduce_thr(D_values, nlocal, nthreads, 1, tid); - - // wait until reduction is complete - sync_threads(); - } - -#if defined(_OPENMP) -#pragma omp master -#endif - { communicationStage = 4; - comm->forward_comm_pair(this); } - - // wait until master thread is done with communication - sync_threads(); - } - - // Stage III - - // Compute force acting on each atom. - for (ii = iifrom; ii < iito; ii++) { - i = ilist[ii]; - xtmp = x[i].x; - ytmp = x[i].y; - ztmp = x[i].z; - itype = type[i]; - fxtmp = fytmp = fztmp = 0.0; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - // Concentration at site i - double x_i = -1.0; // The value -1 indicates: no concentration dependence for all interactions of atom i. - // It will be replaced by the concentration at site i if atom i is either A or B. - - double D_i, h_prime_i; - - // This if-clause is only required for ternary alloys. - if((itype == speciesA || itype == speciesB) && rho[i] != 0.0) { - - // Compute local concentration at site i. - x_i = rhoB[i]/rho[i]; - ASSERT(x_i >= 0 && x_i<=1.0); - - if(CDEAMVERSION == 1) { - // Calculate derivative of h(x_i) polynomial function. - h_prime_i = evalHprime(x_i); - D_i = D_values[i] * h_prime_i / (2.0 * rho[i] * rho[i]); - } else if(CDEAMVERSION == 2) { - D_i = D_values[i]; - } else { - ASSERT(false); - } - } - - for(jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = xtmp - x[j].x; - dely = ytmp - x[j].y; - delz = ztmp - x[j].z; - rsq = delx*delx + dely*dely + delz*delz; - - if(rsq < cutforcesq) { - jtype = type[j]; - double r = sqrt(rsq); - const EAMTableIndex index = radiusToTableIndex(r); - - // rhoip = derivative of (density at atom j due to atom i) - // rhojp = derivative of (density at atom i due to atom j) - // psip needs both fp[i] and fp[j] terms since r_ij appears in two - // terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji) - // hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip - rhoip = RhoPrimeOfR(index, itype, jtype); - rhojp = RhoPrimeOfR(index, jtype, itype); - fpair = fp[i]*rhojp + fp[j]*rhoip; - recip = 1.0/r; - - double x_j = -1; // The value -1 indicates: no concentration dependence for this i-j pair - // because atom j is not of species A nor B. - - // This code line is required for ternary alloy. - if(jtype == speciesA || jtype == speciesB) { - ASSERT(rho[i] != 0.0); - ASSERT(rho[j] != 0.0); - - // Compute local concentration at site j. - x_j = rhoB[j]/rho[j]; - ASSERT(x_j >= 0 && x_j<=1.0); - - double D_j; - if(CDEAMVERSION == 1) { - // Calculate derivative of h(x_j) polynomial function. - double h_prime_j = evalHprime(x_j); - D_j = D_values[j] * h_prime_j / (2.0 * rho[j] * rho[j]); - } else if(CDEAMVERSION == 2) { - D_j = D_values[j]; - } else { - ASSERT(false); - } - double t2 = -rhoB[j]; - if(itype == speciesB) t2 += rho[j]; - fpair += D_j * rhoip * t2; - } - - // This if-clause is only required for a ternary alloy. - // Actually we don't need it at all because D_i should be zero anyway if - // atom i has no concentration dependent interactions (because it is not species A or B). - if(x_i != -1.0) { - double t1 = -rhoB[i]; - if(jtype == speciesB) t1 += rho[i]; - fpair += D_i * rhojp * t1; - } - - double phip; - double phi = PhiOfR(index, itype, jtype, recip, phip); - if(itype == jtype || x_i == -1.0 || x_j == -1.0) { - // Case of no concentration dependence. - fpair += phip; - } else { - // We have a concentration dependence for the i-j interaction. - double h; - if(CDEAMVERSION == 1) { - // Calculate h(x_i) polynomial function. - double h_i = evalH(x_i); - // Calculate h(x_j) polynomial function. - double h_j = evalH(x_j); - h = 0.5 * (h_i + h_j); - } else if(CDEAMVERSION == 2) { - // Average concentration. - double x_ij = 0.5 * (x_i + x_j); - // Calculate h(x_ij) polynomial function. - h = evalH(x_ij); - } else { - ASSERT(false); - } - fpair += h * phip; - phi *= h; - } - - // Divide by r_ij and negate to get forces from gradient. - fpair /= -r; - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - if(NEWTON_PAIR || j < nlocal) { - f[j].x -= delx*fpair; - f[j].y -= dely*fpair; - f[j].z -= delz*fpair; - } - - if(EFLAG) evdwl = phi; - if(EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,evdwl,0.0, - fpair,delx,dely,delz,thr); - } - } - f[i].x += fxtmp; - f[i].y += fytmp; - f[i].z += fztmp; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairEAMCDOMP::memory_usage() -{ - double bytes = memory_usage_thr(); - bytes += PairEAMCD::memory_usage(); - - return bytes; -} diff --git a/src/USER-OMP/pair_eam_cd_omp.h b/src/USER-OMP/pair_eam_cd_omp.h deleted file mode 100644 index d46a5383f5..0000000000 --- a/src/USER-OMP/pair_eam_cd_omp.h +++ /dev/null @@ -1,65 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(eam/cd/omp,PairEAMCD_OneSiteOMP) -PairStyle(eam/cd/old/omp,PairEAMCD_TwoSiteOMP) - -#else - -#ifndef LMP_PAIR_EAM_CD_OMP_H -#define LMP_PAIR_EAM_CD_OMP_H - -#include "pair_eam_cd.h" -#include "thr_omp.h" - -namespace LAMMPS_NS { - -class PairEAMCDOMP : public PairEAMCD, public ThrOMP { - - public: - PairEAMCDOMP(class LAMMPS *, int); - - virtual void compute(int, int); - virtual double memory_usage(); - - private: - template - void eval(int iifrom, int iito, ThrData * const thr); -}; - - /// The one-site concentration formulation of CD-EAM. - class PairEAMCD_OneSiteOMP : public PairEAMCDOMP - { - public: - /// Constructor. - PairEAMCD_OneSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 1) {} - }; - - /// The two-site concentration formulation of CD-EAM. - class PairEAMCD_TwoSiteOMP : public PairEAMCDOMP - { - public: - /// Constructor. - PairEAMCD_TwoSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 2) {} - }; - -} - -#endif -#endif diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index d1014c5a14..c68d5f6019 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -25,11 +25,11 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" using namespace LAMMPS_NS; -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ PairEAMFSOMP::PairEAMFSOMP(LAMMPS *lmp) : PairEAMOMP(lmp) @@ -117,99 +117,113 @@ void PairEAMFSOMP::read_file(char *filename) { Fs *file = fs; - // open potential file + // read potential file + if(comm->me == 0) { + PotentialFileReader reader(PairEAM::lmp, filename, "EAM"); - int me = comm->me; - FILE *fptr; - char line[MAXLINE]; + try { + reader.skip_line(); + reader.skip_line(); + reader.skip_line(); - if (me == 0) { - fptr = force->open_potential(filename); - if (fptr == NULL) { - char str[128]; - snprintf(str,128,"Cannot open EAM potential file %s",filename); - error->one(FLERR,str); + // extract element names from nelements line + ValueTokenizer values = reader.next_values(1); + file->nelements = values.next_int(); + + if ((int)values.count() != file->nelements + 1) + error->one(FLERR,"Incorrect element names in EAM potential file"); + + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) { + const std::string word = values.next_string(); + const int n = word.length() + 1; + file->elements[i] = new char[n]; + strcpy(file->elements[i], word.c_str()); + } + + // + + values = reader.next_values(5); + file->nrho = values.next_int(); + file->drho = values.next_double(); + file->nr = values.next_int(); + file->dr = values.next_double(); + file->cut = values.next_double(); + + if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0)) + error->one(FLERR,"Invalid EAM potential file"); + + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); + + for (int i = 0; i < file->nelements; i++) { + values = reader.next_values(2); + values.next_int(); // ignore + file->mass[i] = values.next_double(); + + reader.next_dvector(&file->frho[i][1], file->nrho); + + for (int j = 0; j < file->nelements; j++) { + reader.next_dvector(&file->rhor[i][j][1], file->nr); + } + } + + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + reader.next_dvector(&file->z2r[i][j][1], file->nr); + } + } + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } } - // read and broadcast header - // extract element names from nelements line + // broadcast potential information + MPI_Bcast(&file->nelements, 1, MPI_INT, 0, world); - int n; - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - n = strlen(line) + 1; + MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world); + MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->nr, 1, MPI_INT, 0, world); + MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world); + + // allocate memory on other procs + if (comm->me != 0) { + file->elements = new char*[file->nelements]; + for (int i = 0; i < file->nelements; i++) file->elements[i] = nullptr; + memory->create(file->mass, file->nelements, "pair:mass"); + memory->create(file->frho, file->nelements, file->nrho + 1, "pair:frho"); + memory->create(file->rhor, file->nelements, file->nelements, file->nr + 1, "pair:rhor"); + memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r"); } - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d",&file->nelements); - int nwords = atom->count_words(line); - if (nwords != file->nelements + 1) - error->all(FLERR,"Incorrect element names in EAM potential file"); - - char **words = new char*[file->nelements+1]; - nwords = 0; - strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - file->elements = new char*[file->nelements]; + // broadcast file->elements string array for (int i = 0; i < file->nelements; i++) { - n = strlen(words[i]) + 1; - file->elements[i] = new char[n]; - strcpy(file->elements[i],words[i]); - } - delete [] words; - - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg %d %lg %lg", - &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); + int n; + if (comm->me == 0) n = strlen(file->elements[i]) + 1; + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (comm->me != 0) file->elements[i] = new char[n]; + MPI_Bcast(file->elements[i], n, MPI_CHAR, 0, world); } - MPI_Bcast(&file->nrho,1,MPI_INT,0,world); - MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->nr,1,MPI_INT,0,world); - MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world); - MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world); + // broadcast file->mass, frho, rhor + for (int i = 0; i < file->nelements; i++) { + MPI_Bcast(&file->mass[i], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&file->frho[i][1], file->nrho, MPI_DOUBLE, 0, world); - file->mass = new double[file->nelements]; - memory->create(file->frho,file->nelements,file->nrho+1, - "pair:frho"); - memory->create(file->rhor,file->nelements,file->nelements, - file->nr+1,"pair:rhor"); - memory->create(file->z2r,file->nelements,file->nelements, - file->nr+1,"pair:z2r"); - - int i,j,tmp; - for (i = 0; i < file->nelements; i++) { - if (me == 0) { - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - sscanf(line,"%d %lg",&tmp,&file->mass[i]); - } - MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - - if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]); - MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - - for (j = 0; j < file->nelements; j++) { - if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]); - MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world); + for (int j = 0; j < file->nelements; j++) { + MPI_Bcast(&file->rhor[i][j][1], file->nr, MPI_DOUBLE, 0, world); } } - for (i = 0; i < file->nelements; i++) - for (j = 0; j <= i; j++) { - if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]); - MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); + // broadcast file->z2r + for (int i = 0; i < file->nelements; i++) { + for (int j = 0; j <= i; j++) { + MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); } - - // close the potential file - - if (me == 0) fclose(fptr); + } } /* ---------------------------------------------------------------------- diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 1c8e4c3e6b..f357fd9068 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con dely = ytmp - x[j].y; delz = ztmp - x[j].z; rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; if (rsq < cut_bothsq) { r2inv = 1.0/rsq; @@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul; switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) * invdenom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1 + 0.5*switch2; } forcecoul *= factor_coul; } else forcecoul = 0.0; diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 9a0b44c1ec..0000e63cda 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -137,7 +137,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr) const double prefactor = qqrd2e * qtmp*q[j]/r; const double egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); const double fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); - forcecoul = prefactor * (fgamma - 1.0); + forcecoul = prefactor * fgamma; if (EFLAG) ecoul = prefactor*egamma; if (sbindex) { diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index c0734e39d6..480e2adae0 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -39,6 +39,7 @@ PairLJClass2CoulLongOMP::PairLJClass2CoulLongOMP(LAMMPS *lmp) : { suffix_flag |= Suffix::OMP; respa_enable = 0; + cut_respa = NULL; } /* ---------------------------------------------------------------------- */ @@ -85,8 +86,9 @@ void PairLJClass2CoulLongOMP::compute(int eflag, int vflag) template void PairLJClass2CoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) { - int i,j,ii,jj,jnum,itype,jtype; + int i,j,ii,jj,jnum,itype,jtype,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; double r,rsq,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; int *ilist,*jlist,*numneigh,**firstneigh; @@ -137,14 +139,29 @@ void PairLJClass2CoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) r2inv = 1.0/rsq; if (rsq < cut_coulsq) { - r = sqrt(rsq); - grij = g_ewald * r; - expm2 = exp(-grij*grij); - t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - prefactor = qqrd2e * qtmp*q[j]/r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } } else forcecoul = 0.0; if (rsq < cut_ljsq[itype][jtype]) { @@ -168,7 +185,12 @@ void PairLJClass2CoulLongOMP::eval(int iifrom, int iito, ThrData * const thr) if (EFLAG) { if (rsq < cut_coulsq) { - ecoul = prefactor*erfc; + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 096a42b1a8..6a9232f888 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -30,6 +30,9 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "tokenizer.h" +#include "potential_file_reader.h" #include "math_const.h" #include "math_special.h" @@ -37,7 +40,6 @@ using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -#define MAXLINE 1024 #define DELTA 4 /* ---------------------------------------------------------------------- @@ -83,152 +85,108 @@ PairTersoffZBLOMP::PairTersoffZBLOMP(LAMMPS *lmp) : PairTersoffOMP(lmp) void PairTersoffZBLOMP::read_file(char *file) { - int params_per_line = 21; - char **words = new char*[params_per_line+1]; - memory->sfree(params); - params = NULL; - nparams = 0; + params = nullptr; + nparams = maxparam = 0; // open file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open Tersoff potential file %s",file); - error->one(FLERR,str); - } - } + PotentialFileReader reader(PairTersoff::lmp, file, "Tersoff"); + char * line; - // read each line out of file, skipping blank lines or leading '#' - // store line of params if all 3 element tags are in element list + while((line = reader.next_line(NPARAMS_PER_LINE))) { + try { + ValueTokenizer values(line); - int n,nwords,ielement,jelement,kelement; - char line[MAXLINE],*ptr; - int eof = 0; + std::string iname = values.next_string(); + std::string jname = values.next_string(); + std::string kname = values.next_string(); - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + int ielement, jelement, kelement; - // strip comment, skip line if blank + for (ielement = 0; ielement < nelements; ielement++) + if (iname == elements[ielement]) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (jname == elements[jelement]) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (kname == elements[kelement]) break; + if (kelement == nelements) continue; - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words + // load up parameter settings and error check their values - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].lam3 = values.next_double(); + params[nparams].c = values.next_double(); + params[nparams].d = values.next_double(); + params[nparams].h = values.next_double(); + params[nparams].powern = values.next_double(); + params[nparams].beta = values.next_double(); + params[nparams].lam2 = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].bigr = values.next_double(); + params[nparams].bigd = values.next_double(); + params[nparams].lam1 = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].Z_i = values.next_double(); + params[nparams].Z_j = values.next_double(); + params[nparams].ZBLcut = values.next_double(); + params[nparams].ZBLexpscale = values.next_double(); + params[nparams].powermint = int(params[nparams].powerm); + } catch (TokenizerException & e) { + error->one(FLERR, e.what()); } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); + + // currently only allow m exponent of 1 or 3 + if (params[nparams].c < 0.0 || + params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || + params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && + params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || + params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || + params[nparams].ZBLexpscale < 0.0) + error->one(FLERR,"Illegal Tersoff parameter"); + + nparams++; } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Tersoff potential file"); - - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next line - - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = atof(words[3]); - params[nparams].gamma = atof(words[4]); - params[nparams].lam3 = atof(words[5]); - params[nparams].c = atof(words[6]); - params[nparams].d = atof(words[7]); - params[nparams].h = atof(words[8]); - params[nparams].powern = atof(words[9]); - params[nparams].beta = atof(words[10]); - params[nparams].lam2 = atof(words[11]); - params[nparams].bigb = atof(words[12]); - params[nparams].bigr = atof(words[13]); - params[nparams].bigd = atof(words[14]); - params[nparams].lam1 = atof(words[15]); - params[nparams].biga = atof(words[16]); - params[nparams].Z_i = atof(words[17]); - params[nparams].Z_j = atof(words[18]); - params[nparams].ZBLcut = atof(words[19]); - params[nparams].ZBLexpscale = atof(words[20]); - - // currently only allow m exponent of 1 or 3 - - params[nparams].powermint = int(params[nparams].powerm); - - if ( - params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0 || - params[nparams].Z_i < 1.0 || - params[nparams].Z_j < 1.0 || - params[nparams].ZBLcut < 0.0 || - params[nparams].ZBLexpscale < 0.0) - error->all(FLERR,"Illegal Tersoff parameter"); - - nparams++; } - delete [] words; + MPI_Bcast(&nparams, 1, MPI_INT, 0, world); + MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); + + if(comm->me != 0) { + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); } /* ---------------------------------------------------------------------- */ @@ -287,8 +245,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce, 0.9423*0.5099*exp(-0.9423*r_ov_a) - 0.4029*0.2802*exp(-0.4029*r_ov_a) - 0.2016*0.02817*exp(-0.2016*r_ov_a)); - double fforce_ZBL = premult*-rsq* phi + premult/r*dphi; - double eng_ZBL = premult/r*phi; + double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; + double eng_ZBL = premult*(1.0/r)*phi; // combine two parts with smoothing by Fermi-like function diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index e1f0ea0bfe..3a52bbaaa1 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -82,6 +82,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " "Only Plumed 2.4.x, 2.5.x, and 2.6.x are tested and supported."); +#if !defined(MPI_STUBS) // If the -partition option is activated then enable // inter-partition communication @@ -108,7 +109,6 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // whereas if partitions are not defined then world is equal to // MPI_COMM_WORLD. -#if !defined(MPI_STUBS) // plumed does not know about LAMMPS using the MPI STUBS library and will // fail if this is called under these circumstances p->cmd("setMPIComm",&world); diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index 5ac611b13e..d58c917308 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -21,6 +21,7 @@ #include #include #include +#include #include "atom.h" #include "force.h" #include "update.h" @@ -34,6 +35,7 @@ #include "kspace.h" #include "math_const.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -98,58 +100,71 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"q") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - qmass = atof(arg[iarg+1]); if (qmass < 0.0) error->all(FLERR,"Fix qbmsst qmass must be >= 0.0"); + qmass = force->numeric(FLERR,arg[iarg+1]); + if (qmass < 0.0) error->all(FLERR,"Fix qbmsst qmass must be >= 0.0"); iarg += 2; } else if (strcmp(arg[iarg],"mu") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - mu = atof(arg[iarg+1]); if (mu < 0.0) error->all(FLERR,"Fix qbmsst mu must be >= 0.0"); + mu = force->numeric(FLERR,arg[iarg+1]); + if (mu < 0.0) error->all(FLERR,"Fix qbmsst mu must be >= 0.0"); iarg += 2; } else if (strcmp(arg[iarg],"p0") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - p0 = atof(arg[iarg+1]); if (p0 < 0.0) error->all(FLERR,"Fix qbmsst p0 must be >= 0.0"); + p0 = force->numeric(FLERR,arg[iarg+1]); + if (p0 < 0.0) error->all(FLERR,"Fix qbmsst p0 must be >= 0.0"); p0_set = 1; iarg += 2; } else if (strcmp(arg[iarg],"v0") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - v0 = atof(arg[iarg+1]); if (v0 < 0.0) error->all(FLERR,"Fix qbmsst v0 must be >= 0.0"); + v0 = force->numeric(FLERR,arg[iarg+1]); + if (v0 < 0.0) error->all(FLERR,"Fix qbmsst v0 must be >= 0.0"); v0_set = 1; iarg += 2; } else if (strcmp(arg[iarg],"e0") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - e0 = atof(arg[iarg+1]); + e0 = force->numeric(FLERR,arg[iarg+1]); e0_set = 1; iarg += 2; } else if (strcmp(arg[iarg],"tscale") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - tscale = atof(arg[iarg+1]); if (tscale < 0.0 || tscale > 1.0) error->all(FLERR,"Fix qbmsst tscale must satisfy 0 <= tscale < 1"); + tscale = force->numeric(FLERR,arg[iarg+1]); + if (tscale < 0.0 || tscale > 1.0) error->all(FLERR,"Fix qbmsst tscale must satisfy 0 <= tscale < 1"); iarg += 2; } else if (strcmp(arg[iarg],"damp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qbmsst damp must be > 0.0"); fric_coef = 1/t_period; + t_period = force->numeric(FLERR,arg[iarg+1]); + if (t_period <= 0.0) error->all(FLERR,"Fix qbmsst damp must be > 0.0"); + fric_coef = 1/t_period; iarg += 2; } else if (strcmp(arg[iarg],"seed") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Fix qbmsst seed must be a positive integer"); + seed = force->inumeric(FLERR,arg[iarg+1]); + if (seed <= 0) error->all(FLERR,"Fix qbmsst seed must be a positive integer"); iarg += 2; } else if (strcmp(arg[iarg],"f_max") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Fix qbmsst f_max must be > 0.0"); + f_max = force->numeric(FLERR,arg[iarg+1]); + if (f_max <= 0) error->all(FLERR,"Fix qbmsst f_max must be > 0.0"); iarg += 2; } else if (strcmp(arg[iarg],"N_f") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Fix qbmsst N_f must be a positive integer"); + N_f = force->inumeric(FLERR,arg[iarg+1]); + if (N_f <= 0) error->all(FLERR,"Fix qbmsst N_f must be a positive integer"); iarg += 2; } else if (strcmp(arg[iarg],"eta") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - eta = atof(arg[iarg+1]); if (eta <= 0) error->all(FLERR,"Fix qbmsst eta must be >= 0.0"); + eta = force->numeric(FLERR,arg[iarg+1]); + if (eta <= 0) error->all(FLERR,"Fix qbmsst eta must be >= 0.0"); iarg += 2; } else if (strcmp(arg[iarg],"beta") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - beta = atof(arg[iarg+1]); if (beta <= 0) error->all(FLERR,"Fix qbmsst beta must be a positive integer"); + beta = force->inumeric(FLERR,arg[iarg+1]); + if (beta <= 0) error->all(FLERR,"Fix qbmsst beta must be a positive integer"); iarg += 2; } else if (strcmp(arg[iarg],"T_init") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qbmsst command"); - t_init = atof(arg[iarg+1]); if (t_init <= 0) error->all(FLERR,"Fix qbmsst T_init must be >= 0.0"); + t_init = force->numeric(FLERR,arg[iarg+1]); + if (t_init <= 0) error->all(FLERR,"Fix qbmsst T_init must be >= 0.0"); iarg += 2; } else error->all(FLERR,"Illegal fix qbmsst command"); } @@ -157,48 +172,32 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : // check for periodicity in controlled dimensions if (domain->nonperiodic) error->all(FLERR,"Fix qbmsst requires a periodic box"); + maxexchange = 6*N_f+3; + // comments if (comm->me == 0) { - if (screen) { - fprintf(screen,"QBMSST parameters:\n"); - if (direction == 0) fprintf(screen," Shock in x direction\n"); - else if (direction == 1) fprintf(screen," Shock in y direction\n"); - else if (direction == 2) fprintf(screen," Shock in z direction\n"); + std::string msg = "QBMSST parameters:\n"; - fprintf(screen," Cell mass-like parameter qmass (units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(screen," Shock velocity = %12.5e\n", velocity); - fprintf(screen," Artificial viscosity (units of mass/length/time) = %12.5e\n", mu); + if (direction == 0) msg += " Shock in x direction\n"; + else if (direction == 1) msg += " Shock in y direction\n"; + else if (direction == 2) msg += " Shock in z direction\n"; - if (p0_set) - fprintf(screen," Initial pressure specified to be %12.5e\n", p0); - else fprintf(screen," Initial pressure calculated on first step\n"); - if (v0_set) - fprintf(screen," Initial volume specified to be %12.5e\n", v0); - else fprintf(screen," Initial volume calculated on first step\n"); - if (e0_set) - fprintf(screen," Initial energy specified to be %12.5e\n", e0); - else fprintf(screen," Initial energy calculated on first step\n"); - } - if (logfile) { - fprintf(logfile,"QBMSST parameters:\n"); - if (direction == 0) fprintf(logfile," Shock in x direction\n"); - else if (direction == 1) fprintf(logfile," Shock in y direction\n"); - else if (direction == 2) fprintf(logfile," Shock in z direction\n"); + msg += fmt::format(" Cell mass-like parameter qmass " + "(units of mass^2/length^4) = {:12.5e}\n", qmass); + msg += fmt::format(" Shock velocity = {:12.5e}\n", velocity); + msg += fmt::format(" Artificial viscosity (units of " + "mass/length/time) = {:12.5e}\n", mu); - fprintf(logfile," Cell mass-like parameter qmass (units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(logfile," Shock velocity = %12.5e\n", velocity); - fprintf(logfile," Artificial viscosity (units of mass/length/time) = %12.5e\n", mu); - - if (p0_set) - fprintf(logfile," Initial pressure specified to be %12.5e\n", p0); - else fprintf(logfile," Initial pressure calculated on first step\n"); - if (v0_set) - fprintf(logfile," Initial volume specified to be %12.5e\n", v0); - else fprintf(logfile," Initial volume calculated on first step\n"); - if (e0_set) - fprintf(logfile," Initial energy specified to be %12.5e\n", e0); - else fprintf(logfile," Initial energy calculated on first step\n"); - } + if (p0_set) + msg += fmt::format(" Initial pressure specified to be {:12.5e}\n", p0); + else msg += " Initial pressure calculated on first step\n"; + if (v0_set) + msg += fmt::format(" Initial volume specified to be {:12.5e}\n", v0); + else msg += " Initial volume calculated on first step\n"; + if (e0_set) + msg += fmt::format(" Initial energy specified to be {:12.5e}\n", e0); + else msg += " Initial energy calculated on first step\n"; + utils::logmesg(lmp,msg); } // create a new compute temp style @@ -363,14 +362,17 @@ void FixQBMSST::init() //set up the h time step for updating the random force \delta{}h=\frac{\pi}{\Omega_{max}} if (int(1.0/(2*f_max*dtv)) == 0) { - if (comm->me == 0) printf ("Warning: Either f_max is too high or the time step is too big, setting f_max to be 1/timestep!\n"); + if (comm->me == 0) error->warning(FLERR,"Either f_max is too high or the time step " + "is too big, setting f_max to be 1/timestep!\n"); h_timestep=dtv; alpha=1; } else { alpha=int(1.0/(2*f_max*dtv)); h_timestep=alpha*dtv; } - if (comm->me == 0) printf ("The effective maximum frequncy is now %f inverse time unit with alpha value as %d!\n", 0.5/h_timestep, alpha); + if (comm->me == 0 && screen) + fmt::print(screen,"The effective maximum frequency is now {} inverse time unit " + "with alpha value as {}!\n", 0.5/h_timestep, alpha); //gfactor is the random force \sqrt{\frac{2\gamma{}m_{i}}{\alpha*\delta{}t}}, \sqrt{12} makes the random array variance equal to unit. for (int i = 1; i <= atom->ntypes; i++) { @@ -432,20 +434,16 @@ void FixQBMSST::setup(int /*vflag*/) if ( v0_set == 0 ) { v0 = compute_vol(); v0_set = 1; - if (comm->me == 0) { - if ( screen ) fprintf(screen,"Fix QBMSST v0 = %12.5e\n", v0); - if ( logfile ) fprintf(logfile,"Fix QBMSST v0 = %12.5e\n", v0); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("Fix QBMSST v0 = {:12.5e}\n", v0)); } if ( p0_set == 0 ) { p0 = p_current[direction]; p0_set = 1; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix QBMSST p0 = %12.5e\n", p0); - if ( logfile ) fprintf(logfile,"Fix QBMSST p0 = %12.5e\n", p0); - } + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix QBMSST p0 = {:12.5e}\n", p0)); } if ( e0_set == 0 ) { @@ -453,11 +451,8 @@ void FixQBMSST::setup(int /*vflag*/) e0_set = 1; old_eavg = e0; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix QBMSST e0 = to be %12.5e\n",e0); - if ( logfile ) fprintf(logfile,"Fix QBMSST e0 = to be %12.5e\n",e0); - } - + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix QBMSST e0 = to be {:12.5e}\n",e0)); } temperature->compute_vector(); @@ -476,16 +471,10 @@ void FixQBMSST::setup(int /*vflag*/) omega[direction]=-1*sqrt(fac1); double fac2 = omega[direction]/v0; - if ( comm->me == 0 && tscale != 1.0) { - if ( screen ) - fprintf(screen,"Fix QBMSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - if ( logfile ) - fprintf(logfile,"Fix QBMSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - } + if ( comm->me == 0 && tscale != 1.0) + utils::logmesg(lmp,fmt::format("Fix QBMSST initial strain rate of {:12.5e} " + "established by reducing temperature by " + "factor of {:12.5e}\n",fac2,tscale)); for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & groupbit) { for (int k = 0; k < 3; k++ ) { @@ -531,30 +520,31 @@ void FixQBMSST::initial_integrate(int /*vflag*/) // decide if the qtb temperature need to be updated or not if (counter_l == 0) { t_current -= dtv*fric_coef*eta*beta*(old_eavg-e0)/(3*ntotal*boltz); - old_eavg = 0;//clear old energy average - if (t_current < 0.0) t_current=0; + if (t_current > 0.0) { + old_eavg = 0;//clear old energy average - // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H - for (int k = 0; k < 2*N_f; k++) { - double f_k=(k-N_f)/(2*N_f*h_timestep); //\omega_k=\frac{2\pi}{\delta{}h}\frac{k}{2N_f} for k from -N_f to N_f-1 - if(k == N_f) { - omega_H[k]=sqrt(force->boltz * t_current); - } else { - double energy_k= force->hplanck * fabs(f_k); - omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_current)) - 1.0 )) ); - omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); - } - } - - // construct the signal filter H, filter has the unit of of sqrt(energy) \sqrt{2N_f}^{-1}H\left(t_n\right) - for (int n = 0; n < 2*N_f; n++) { - time_H[n] = 0; - double t_n=(n-N_f); + // load omega_H with calculated spectrum at a specific temperature (corrected spectrum), omega_H is the Fourier transformation of time_H for (int k = 0; k < 2*N_f; k++) { - double omega_k=(k-N_f)*MY_PI/N_f; - time_H[n] += omega_H[k]*(cos(omega_k*t_n)); + double f_k=(k-N_f)/(2*N_f*h_timestep); //\omega_k=\frac{2\pi}{\delta{}h}\frac{k}{2N_f} for k from -N_f to N_f-1 + if(k == N_f) { + omega_H[k]=sqrt(force->boltz * t_current); + } else { + double energy_k= force->hplanck * fabs(f_k); + omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_current)) - 1.0 )) ); + omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f)); + } + } + + // construct the signal filter H, filter has the unit of of sqrt(energy) \sqrt{2N_f}^{-1}H\left(t_n\right) + for (int n = 0; n < 2*N_f; n++) { + time_H[n] = 0; + double t_n=(n-N_f); + for (int k = 0; k < 2*N_f; k++) { + double omega_k=(k-N_f)*MY_PI/N_f; + time_H[n] += omega_H[k]*(cos(omega_k*t_n)); + } + time_H[n]/=(2.0*N_f); } - time_H[n]/=(2.0*N_f); } } @@ -1170,11 +1160,12 @@ void FixQBMSST::copy_arrays(int i, int j, int /*delflag*/) ------------------------------------------------------------------------- */ int FixQBMSST::pack_exchange(int i, double *buf) { - for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m]; - for (int m = 0; m < 2*N_f; m++) buf[m+2*N_f] = random_array_1[i][m]; - for (int m = 0; m < 2*N_f; m++) buf[m+4*N_f] = random_array_2[i][m]; - for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m]; - return 6*N_f+3; + int n = 0; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m]; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m]; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m]; + for (int m = 0; m < 3; m++) buf[n++] = fran[i][m]; + return n; } /* ---------------------------------------------------------------------- @@ -1182,9 +1173,10 @@ int FixQBMSST::pack_exchange(int i, double *buf) ------------------------------------------------------------------------- */ int FixQBMSST::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m]; - for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[m+2*N_f]; - for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[m+4*N_f]; - for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f]; - return 6*N_f+3; + int n = 0; + for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++]; + for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++]; + for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++]; + for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++]; + return n; } diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index fa15385859..646cf06ce2 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -32,6 +32,8 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -62,27 +64,34 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"temp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); - t_target = atof(arg[iarg+1]); if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0"); + t_target = force->numeric(FLERR,arg[iarg+1]); + if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0"); iarg += 2; } else if (strcmp(arg[iarg],"damp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); - t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period; + t_period = force->numeric(FLERR,arg[iarg+1]); + if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period; iarg += 2; } else if (strcmp(arg[iarg],"seed") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); - seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Illegal fix qtb command"); + seed = force->inumeric(FLERR,arg[iarg+1]); + if (seed <= 0) error->all(FLERR,"Illegal fix qtb command"); iarg += 2; } else if (strcmp(arg[iarg],"f_max") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); - f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command"); + f_max = force->numeric(FLERR,arg[iarg+1]); + if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command"); iarg += 2; } else if (strcmp(arg[iarg],"N_f") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); - N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command"); + N_f = force->inumeric(FLERR,arg[iarg+1]); + if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command"); iarg += 2; } else error->all(FLERR,"Illegal fix qtb command"); } + maxexchange = 6*N_f+3; + // allocate qtb gfactor1 = NULL; gfactor3 = NULL; @@ -105,10 +114,6 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : // allocate random-arrays and fran grow_arrays(atom->nmax); atom->add_callback(0); - // memory->create(random_array_0,atom->nmax+300,2*N_f,"qtb:random_array_0"); - // memory->create(random_array_1,atom->nmax+300,2*N_f,"qtb:random_array_1"); - // memory->create(random_array_2,atom->nmax+300,2*N_f,"qtb:random_array_2"); - // memory->create(fran,atom->nmax+300,3,"qtb:fran"); // allocate omega_H and time_H memory->create(omega_H,2*N_f,"qtb:omega_H"); @@ -160,14 +165,17 @@ void FixQTB::init() //set up the h time step for updating the random force \delta{}h=\frac{\pi}{\Omega_{max}} if (int(1.0/(2*f_max*dtv)) == 0) { - if (comm->me == 0) printf ("Warning: Either f_max is too high or the time step is too big, setting f_max to be 1/timestep!\n"); + if (comm->me == 0) error->warning(FLERR,"Either f_max is too high or the time step " + "is too big, setting f_max to be 1/timestep!\n"); h_timestep=dtv; alpha=1; } else { alpha=int(1.0/(2*f_max*dtv)); h_timestep=alpha*dtv; } - if (comm->me == 0) printf ("The effective maximum frequncy is now %f inverse time unit with alpha value as %d!\n", 0.5/h_timestep, alpha); + if (comm->me == 0 && screen) + fmt::print(screen,"The effective maximum frequency is now {} inverse time unit " + "with alpha value as {}!\n", 0.5/h_timestep, alpha); // set force prefactors if (!atom->rmass) { @@ -404,11 +412,12 @@ void FixQTB::copy_arrays(int i, int j, int /*delflag*/) ------------------------------------------------------------------------- */ int FixQTB::pack_exchange(int i, double *buf) { - for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m]; - for (int m = 0; m < 2*N_f; m++) buf[m+2*N_f] = random_array_1[i][m]; - for (int m = 0; m < 2*N_f; m++) buf[m+4*N_f] = random_array_2[i][m]; - for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m]; - return 6*N_f+3; + int n = 0; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m]; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m]; + for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m]; + for (int m = 0; m < 3; m++) buf[n++] = fran[i][m]; + return n; } /* ---------------------------------------------------------------------- @@ -416,9 +425,10 @@ int FixQTB::pack_exchange(int i, double *buf) ------------------------------------------------------------------------- */ int FixQTB::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m]; - for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[m+2*N_f]; - for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[m+4*N_f]; - for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f]; - return 6*N_f+3; + int n = 0; + for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++]; + for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++]; + for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++]; + for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++]; + return n; } diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index 8fd14f5c5b..86a91bc9f6 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -47,22 +47,23 @@ class FixQTB : public Fix { private: // qtb parameters - int counter_mu; // counter l and mu - double t_period, fric_coef; // friction coefficient - int seed; // seed for the random number generator - double f_max; // frequency cutoff - int N_f; // number of frequency grid - double t_target; // target qtb temperature + int counter_mu; // counter l and mu + double t_period, fric_coef; // friction coefficient + int seed; // seed for the random number generator + double f_max; // frequency cutoff + int N_f; // number of frequency grid + double t_target; // target qtb temperature char *id_temp; class Compute *temperature; - double h_timestep; // time step to update the random forces - int alpha; // number of time steps to update the random forces - class RanMars *random; // random number generator - double *gfactor1,*gfactor3; // factors of frictions and random forces - double *omega_H,*time_H; // H gives the desired power spectrum - double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions + double h_timestep; // time step to update the random forces + int alpha; // number of time steps to update the random forces + class RanMars *random; // random number generator + double *gfactor1,*gfactor3; // factors of frictions and random forces + double *omega_H,*time_H; // H gives the desired power spectrum + // random number arrays give independence between atoms and directions + double **random_array_0, **random_array_1, **random_array_2; int nlevels_respa; - double **fran, fsum[3], fsumall[3]; // random forces and their sums + double **fran, fsum[3], fsumall[3]; // random forces and their sums }; } diff --git a/src/USER-REACTION/README b/src/USER-REACTION/README index f099ace103..ed2e760e64 100644 --- a/src/USER-REACTION/README +++ b/src/USER-REACTION/README @@ -1,4 +1,4 @@ -This package implements the DisARMMD protocol (disarmmd.org) as +This package implements the REACTER protocol (reacter.org) as "fix bond/react." This fix allows for complex topology changes during a running MD simulation, when using classical force fields. Topology changes are defined in pre- and post-reaction molecule @@ -6,7 +6,7 @@ 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. -The DisARMMD protocol is a method for modeling chemical reactions in +The REACTER protocol is a method for modeling chemical reactions in classical molecular dynamics simulations. It was developed to build physically-realistic initial configurations for amorphous or crosslinked materials. Any number of competing or reversible reaction @@ -15,9 +15,9 @@ advanced options currently available include reaction constraints (e.g. angle and Arrhenius constraints), deletion of reaction byproducts or other small molecules, and chiral-sensitive reactions. -The DisARMMD methodology is detailed in: +The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 -This package was created by Jacob Gissinger (info@disarmmd.org), +This package was created by Jacob Gissinger (jrgiss05@gmail.com), while at the NASA Langley Research Center. diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 39750dd7da..6ba5d1ce49 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -62,7 +62,7 @@ static const char cite_fix_bond_react[] = #define BIG 1.0e20 #define DELTA 16 #define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm -#define MAXCONARGS 10 // max # of arguments for any type of constraint + rxnID +#define MAXCONARGS 14 // max # of arguments for any type of constraint + rxnID #define NUMVARVALS 4 // max # of keyword values that have variables as input // various statuses of superimpose algorithm: @@ -1756,7 +1756,7 @@ evaluate constraints: return 0 if any aren't satisfied int FixBondReact::check_constraints() { - tagint atom1,atom2,atom3,atom4; + double x1[3],x2[3],x3[3],x4[3]; double delx,dely,delz,rsq; double delx1,dely1,delz1,delx2,dely2,delz2; double rsq1,rsq2,r1,r2,c,t,prrhob; @@ -1766,36 +1766,37 @@ int FixBondReact::check_constraints() double s,phi; int ANDgate; + tagint atom1,atom2; double **x = atom->x; for (int i = 0; i < nconstraints; i++) { if (constraints[i][0] == rxnID) { if (constraints[i][1] == DISTANCE) { - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - delx = x[atom1][0] - x[atom2][0]; - dely = x[atom1][1] - x[atom2][1]; - delz = x[atom1][2] - x[atom2][2]; + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + delx = x1[0] - x2[0]; + dely = x1[1] - x2[1]; + delz = x1[2] - x2[2]; domain->minimum_image(delx,dely,delz); // ghost location fix rsq = delx*delx + dely*dely + delz*delz; - if (rsq < constraints[i][4] || rsq > constraints[i][5]) return 0; + if (rsq < constraints[i][6] || rsq > constraints[i][7]) return 0; } else if (constraints[i][1] == ANGLE) { - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - atom3 = atom->map(glove[(int) constraints[i][4]-1][1]); + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + get_IDcoords((int) constraints[i][6], (int) constraints[i][7], x3); // 1st bond - delx1 = x[atom1][0] - x[atom2][0]; - dely1 = x[atom1][1] - x[atom2][1]; - delz1 = x[atom1][2] - x[atom2][2]; + delx1 = x1[0] - x2[0]; + dely1 = x1[1] - x2[1]; + delz1 = x1[2] - x2[2]; domain->minimum_image(delx1,dely1,delz1); // ghost location fix rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; r1 = sqrt(rsq1); // 2nd bond - delx2 = x[atom3][0] - x[atom2][0]; - dely2 = x[atom3][1] - x[atom2][1]; - delz2 = x[atom3][2] - x[atom2][2]; + delx2 = x3[0] - x2[0]; + dely2 = x3[1] - x2[1]; + delz2 = x3[2] - x2[2]; domain->minimum_image(delx2,dely2,delz2); // ghost location fix rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; r2 = sqrt(rsq2); @@ -1805,22 +1806,22 @@ int FixBondReact::check_constraints() c /= r1*r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - if (acos(c) < constraints[i][5] || acos(c) > constraints[i][6]) return 0; + if (acos(c) < constraints[i][8] || acos(c) > constraints[i][9]) return 0; } else if (constraints[i][1] == DIHEDRAL) { // phi calculation from dihedral style harmonic - atom1 = atom->map(glove[(int) constraints[i][2]-1][1]); - atom2 = atom->map(glove[(int) constraints[i][3]-1][1]); - atom3 = atom->map(glove[(int) constraints[i][4]-1][1]); - atom4 = atom->map(glove[(int) constraints[i][5]-1][1]); + get_IDcoords((int) constraints[i][2], (int) constraints[i][3], x1); + get_IDcoords((int) constraints[i][4], (int) constraints[i][5], x2); + get_IDcoords((int) constraints[i][6], (int) constraints[i][7], x3); + get_IDcoords((int) constraints[i][8], (int) constraints[i][9], x4); - vb1x = x[atom1][0] - x[atom2][0]; - vb1y = x[atom1][1] - x[atom2][1]; - vb1z = x[atom1][2] - x[atom2][2]; + vb1x = x1[0] - x2[0]; + vb1y = x1[1] - x2[1]; + vb1z = x1[2] - x2[2]; domain->minimum_image(vb1x,vb1y,vb1z); - vb2x = x[atom3][0] - x[atom2][0]; - vb2y = x[atom3][1] - x[atom2][1]; - vb2z = x[atom3][2] - x[atom2][2]; + vb2x = x3[0] - x2[0]; + vb2y = x3[1] - x2[1]; + vb2z = x3[2] - x2[2]; domain->minimum_image(vb2x,vb2y,vb2z); vb2xm = -vb2x; @@ -1828,9 +1829,9 @@ int FixBondReact::check_constraints() vb2zm = -vb2z; domain->minimum_image(vb2xm,vb2ym,vb2zm); - vb3x = x[atom4][0] - x[atom3][0]; - vb3y = x[atom4][1] - x[atom3][1]; - vb3z = x[atom4][2] - x[atom3][2]; + vb3x = x4[0] - x3[0]; + vb3y = x4[1] - x3[1]; + vb3z = x4[2] - x3[2]; domain->minimum_image(vb3x,vb3y,vb3z); ax = vb1y*vb2zm - vb1z*vb2ym; @@ -1858,15 +1859,15 @@ int FixBondReact::check_constraints() phi = atan2(s,c); ANDgate = 0; - if (constraints[i][6] < constraints[i][7]) { - if (phi > constraints[i][6] && phi < constraints[i][7]) ANDgate = 1; + if (constraints[i][10] < constraints[i][11]) { + if (phi > constraints[i][10] && phi < constraints[i][11]) ANDgate = 1; } else { - if (phi > constraints[i][6] || phi < constraints[i][7]) ANDgate = 1; + if (phi > constraints[i][10] || phi < constraints[i][11]) ANDgate = 1; } - if (constraints[i][8] < constraints[i][9]) { - if (phi > constraints[i][8] && phi < constraints[i][9]) ANDgate = 1; + if (constraints[i][12] < constraints[i][13]) { + if (phi > constraints[i][12] && phi < constraints[i][13]) ANDgate = 1; } else { - if (phi > constraints[i][8] || phi < constraints[i][9]) ANDgate = 1; + if (phi > constraints[i][12] || phi < constraints[i][13]) ANDgate = 1; } if (ANDgate != 1) return 0; } else if (constraints[i][1] == ARRHENIUS) { @@ -1904,6 +1905,42 @@ int FixBondReact::check_constraints() return 1; } +/* ---------------------------------------------------------------------- +return pre-reaction atom or fragment location +fragment: given pre-reacted molID (onemol) and fragID, + return geometric center (of mapped simulation atoms) +------------------------------------------------------------------------- */ + +void FixBondReact::get_IDcoords(int mode, int myID, double *center) +{ + double **x = atom->x; + if (mode == 1) { + int iatom = atom->map(glove[myID-1][1]); + for (int i = 0; i < 3; i++) + center[i] = x[iatom][i]; + } else { + int iref = -1; // choose first atom as reference + int iatom; + int nfragatoms = 0; + for (int i = 0; i < 3; i++) + center[i] = 0; + + for (int i = 0; i < onemol->natoms; i++) { + if (onemol->fragmentmask[myID][i]) { + if (iref == -1) + iref = atom->map(glove[i][1]); + iatom = atom->map(glove[i][1]); + iatom = domain->closest_image(iref,iatom); + for (int j = 0; j < 3; j++) + center[j] += x[iatom][j]; + nfragatoms++; + } + } + for (int i = 0; i < 3; i++) + center[i] /= nfragatoms; + } +} + /* ---------------------------------------------------------------------- compute local temperature: average over all atoms in reaction template ------------------------------------------------------------------------- */ @@ -3255,48 +3292,43 @@ void FixBondReact::ChiralCenters(char *line, int myrxn) void FixBondReact::Constraints(char *line, int myrxn) { double tmp[MAXCONARGS]; - int n = strlen("distance") + 1; - char *constraint_type = new char[n]; + char **strargs; + memory->create(strargs,MAXCONARGS,MAXLINE,"bond/react:strargs"); + char *constraint_type = new char[MAXLINE]; for (int i = 0; i < nconstr; i++) { readline(line); sscanf(line,"%s",constraint_type); constraints[nconstraints][0] = myrxn; if (strcmp(constraint_type,"distance") == 0) { constraints[nconstraints][1] = DISTANCE; - sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]*tmp[2]; // using square of distance - constraints[nconstraints][5] = tmp[3]*tmp[3]; + sscanf(line,"%*s %s %s %lg %lg",strargs[0],strargs[1],&tmp[0],&tmp[1]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + // cutoffs + constraints[nconstraints][6] = tmp[0]*tmp[0]; // using square of distance + constraints[nconstraints][7] = tmp[1]*tmp[1]; } else if (strcmp(constraint_type,"angle") == 0) { constraints[nconstraints][1] = ANGLE; - sscanf(line,"%*s %lg %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3],&tmp[4]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || tmp[2] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]; - constraints[nconstraints][5] = tmp[3]/180.0 * MY_PI; - constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; + sscanf(line,"%*s %s %s %s %lg %lg",strargs[0],strargs[1],strargs[2],&tmp[0],&tmp[1]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + readID(strargs[2], nconstraints, 6, 7); + constraints[nconstraints][8] = tmp[0]/180.0 * MY_PI; + constraints[nconstraints][9] = tmp[1]/180.0 * MY_PI; } else if (strcmp(constraint_type,"dihedral") == 0) { constraints[nconstraints][1] = DIHEDRAL; - tmp[6] = 181.0; // impossible range - tmp[7] = 182.0; - sscanf(line,"%*s %lg %lg %lg %lg %lg %lg %lg %lg",&tmp[0],&tmp[1], - &tmp[2],&tmp[3],&tmp[4],&tmp[5],&tmp[6],&tmp[7]); - if (tmp[0] > onemol->natoms || tmp[1] > onemol->natoms || - tmp[2] > onemol->natoms || tmp[3] > onemol->natoms) - error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); - constraints[nconstraints][2] = tmp[0]; - constraints[nconstraints][3] = tmp[1]; - constraints[nconstraints][4] = tmp[2]; - constraints[nconstraints][5] = tmp[3]; - constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; - constraints[nconstraints][7] = tmp[5]/180.0 * MY_PI; - constraints[nconstraints][8] = tmp[6]/180.0 * MY_PI; - constraints[nconstraints][9] = tmp[7]/180.0 * MY_PI; + tmp[2] = 181.0; // impossible range + tmp[3] = 182.0; + sscanf(line,"%*s %s %s %s %s %lg %lg %lg %lg",strargs[0],strargs[1], + strargs[2],strargs[3],&tmp[0],&tmp[1],&tmp[2],&tmp[3]); + readID(strargs[0], nconstraints, 2, 3); + readID(strargs[1], nconstraints, 4, 5); + readID(strargs[2], nconstraints, 6, 7); + readID(strargs[3], nconstraints, 8, 9); + constraints[nconstraints][10] = tmp[0]/180.0 * MY_PI; + constraints[nconstraints][11] = tmp[1]/180.0 * MY_PI; + constraints[nconstraints][12] = tmp[2]/180.0 * MY_PI; + constraints[nconstraints][13] = tmp[3]/180.0 * MY_PI; } else if (strcmp(constraint_type,"arrhenius") == 0) { constraints[nconstraints][1] = ARRHENIUS; constraints[nconstraints][2] = narrhenius++; @@ -3310,6 +3342,27 @@ void FixBondReact::Constraints(char *line, int myrxn) nconstraints++; } delete [] constraint_type; + memory->destroy(strargs); +} + +/* ---------------------------------------------------------------------- +if ID starts with character, assume it is a pre-reaction molecule fragment ID +otherwise, it is a pre-reaction atom ID +---------------------------------------------------------------------- */ + +void FixBondReact::readID(char *strarg, int iconstr, int mode, int myID) +{ + if (isalpha(strarg[0])) { + constraints[iconstr][mode] = 0; // fragment vs. atom ID flag + int ifragment = onemol->findfragment(strarg); + if (ifragment < 0) error->one(FLERR,"Bond/react: Molecule fragment does not exist"); + constraints[iconstr][myID] = ifragment; + } else { + constraints[iconstr][mode] = 1; // fragment vs. atom ID flag + int iatom = atoi(strarg); + if (iatom > onemol->natoms) error->one(FLERR,"Bond/react: Invalid template atom ID in map file"); + constraints[iconstr][myID] = iatom; + } } void FixBondReact::open(char *file) diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 722a533bbf..e8a4253ce7 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -147,12 +147,13 @@ class FixBondReact : public Fix { int glove_counter; // used to determine when to terminate Superimpose Algorithm void read(int); - void EdgeIDs(char *,int); - void Equivalences(char *,int); - void CustomEdges(char *,int); - void DeleteAtoms(char *,int); - void ChiralCenters(char *,int); - void Constraints(char *,int); + void EdgeIDs(char *, int); + void Equivalences(char *, int); + void CustomEdges(char *, int); + void DeleteAtoms(char *, int); + void ChiralCenters(char *, int); + void Constraints(char *, int); + void readID(char *, int, int, int); void make_a_guess (); void neighbor_loop(); @@ -161,6 +162,7 @@ class FixBondReact : public Fix { void inner_crosscheck_loop(); void ring_check(); int check_constraints(); + void get_IDcoords(int, int, double *); double get_temperature(); int get_chirality(double[12]); // get handedness given an ordered set of coordinates @@ -288,4 +290,8 @@ E: Bond/react: Variable is not equal-style Self-explanatory. +E: Bond/react: Molecule fragment does not exist + +Self-explanatory. + */ diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index c8e097eb1c..b865b48ad3 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -337,6 +337,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, j = atoi(tmp[0]) - 1; k = atoi(tmp[1]) - 1; + if ((c < 10) || (j < 0) || (k < 0)) + control->error_ptr->all(FLERR, "Inconsistent force field file"); if (j < reax->num_atom_types && k < reax->num_atom_types) { @@ -361,6 +363,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* line 2 */ fgets(s,MAX_LINE,fp); c=Tokenize(s,&tmp); + if (c < 8) + control->error_ptr->all(FLERR, "Inconsistent force field file"); val = atof(tmp[0]); reax->tbp[j][k].p_be2 = val; reax->tbp[k][j].p_be2 = val; @@ -491,6 +495,9 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, j = atoi(tmp[0]) - 1; k = atoi(tmp[1]) - 1; + if ((c < (lgflag ? 9 : 8)) || (j < 0) || (k < 0)) + control->error_ptr->all(FLERR, "Inconsistent force field file"); + if (j < reax->num_atom_types && k < reax->num_atom_types) { val = atof(tmp[2]); if (val > 0.0) { @@ -528,10 +535,12 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, reax->tbp[k][j].r_pp = val; } - val = atof(tmp[8]); - if (val >= 0.0) { - reax->tbp[j][k].lgcij = val; - reax->tbp[k][j].lgcij = val; + if (lgflag) { + val = atof(tmp[8]); + if (val >= 0.0) { + reax->tbp[j][k].lgcij = val; + reax->tbp[k][j].lgcij = val; + } } } } @@ -552,6 +561,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, j = atoi(tmp[0]) - 1; k = atoi(tmp[1]) - 1; m = atoi(tmp[2]) - 1; + if ((c < 10) || (j < 0) || (k < 0) || (m < 0)) + control->error_ptr->all(FLERR, "Inconsistent force field file"); if (j < reax->num_atom_types && k < reax->num_atom_types && m < reax->num_atom_types) { @@ -611,6 +622,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, k = atoi(tmp[1]) - 1; m = atoi(tmp[2]) - 1; n = atoi(tmp[3]) - 1; + if ((c < 9) || (k < 0) || (m < 0)) + control->error_ptr->all(FLERR, "Inconsistent force field file"); if (j >= 0 && n >= 0) { // this means the entry is not in compact form if (j < reax->num_atom_types && k < reax->num_atom_types && @@ -667,8 +680,6 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, } } - - /* next line is number of hydrogen bond params and some comments */ fgets( s, MAX_LINE, fp ); c = Tokenize( s, &tmp ); @@ -686,7 +697,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, j = atoi(tmp[0]) - 1; k = atoi(tmp[1]) - 1; m = atoi(tmp[2]) - 1; - + if ((c < 7) || (j < 0) || (k < 0) || (m < 0)) + control->error_ptr->all(FLERR, "Inconsistent force field file"); if (j < reax->num_atom_types && m < reax->num_atom_types) { val = atof(tmp[3]); diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index cc29c9978e..968445f3f1 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -16,7 +16,7 @@ ------------------------------------------------------------------------- */ #include "angle_deprecated.h" -#include +#include #include "angle_hybrid.h" #include "comm.h" #include "force.h" @@ -25,21 +25,11 @@ using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This angle style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void AngleDeprecated::settings(int, char **) { - const char *my_style = force->angle_style; + std::string my_style = force->angle_style; // hybrid substyles are created in AngleHybrid::settings(), so when this is // called, our style was just added at the end of the list of substyles @@ -49,10 +39,13 @@ void AngleDeprecated::settings(int, char **) my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This angle style is no longer available"); } diff --git a/src/atom.cpp b/src/atom.cpp index 0686f0a237..ba850b43b6 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -16,6 +16,7 @@ #include #include #include +#include #include "style_atom.h" #include "atom_vec.h" #include "atom_vec_ellipsoid.h" @@ -47,8 +48,6 @@ using namespace MathConst; #define DELTA_PERATOM 64 #define EPSILON 1.0e-6 -enum{DOUBLE,INT,BIGINT}; - /* ---------------------------------------------------------------------- */ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) @@ -699,7 +698,7 @@ void Atom::set_atomflag_defaults() called from lammps.cpp, input script, restart file, replicate ------------------------------------------------------------------------- */ -void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) +void Atom::create_avec(const std::string &style, int narg, char **arg, int trysuffix) { delete [] atom_style; if (avec) delete avec; @@ -722,16 +721,14 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) avec->grow(1); if (sflag) { - char estyle[256]; - if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix); - else snprintf(estyle,256,"%s/%s",style,lmp->suffix2); - int n = strlen(estyle) + 1; - atom_style = new char[n]; - strcpy(atom_style,estyle); + std::string estyle = style + "/"; + if (sflag == 1) estyle += lmp->suffix; + else estyle += lmp->suffix2; + atom_style = new char[estyle.size()+1]; + strcpy(atom_style,estyle.c_str()); } else { - int n = strlen(style) + 1; - atom_style = new char[n]; - strcpy(atom_style,style); + atom_style = new char[style.size()+1]; + strcpy(atom_style,style.c_str()); } // if molecular system: @@ -749,13 +746,12 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) generate an AtomVec class, first with suffix appended ------------------------------------------------------------------------- */ -AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) +AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { if (lmp->suffix) { sflag = 1; - char estyle[256]; - snprintf(estyle,256,"%s/%s",style,lmp->suffix); + std::string estyle = style + "/" + lmp->suffix; if (avec_map->find(estyle) != avec_map->end()) { AtomVecCreator avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); @@ -764,8 +760,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) if (lmp->suffix2) { sflag = 2; - char estyle[256]; - snprintf(estyle,256,"%s/%s",style,lmp->suffix2); + std::string estyle = style + "/" + lmp->suffix2; if (avec_map->find(estyle) != avec_map->end()) { AtomVecCreator avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); @@ -779,7 +774,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) return avec_creator(lmp); } - error->all(FLERR,utils::check_packages_for_style("atom",style,lmp).c_str()); + error->all(FLERR,utils::check_packages_for_style("atom",style,lmp)); return NULL; } @@ -1049,56 +1044,6 @@ void Atom::bonus_check() "atoms with enabled body flags"); } -/* ---------------------------------------------------------------------- - count and return words in a single line - make copy of line before using strtok so as not to change line - trim anything from '#' onward -------------------------------------------------------------------------- */ - -int Atom::count_words(const char *line) -{ - int n = strlen(line) + 1; - char *copy; - memory->create(copy,n,"atom:copy"); - strcpy(copy,line); - - char *ptr; - if ((ptr = strchr(copy,'#'))) *ptr = '\0'; - - if (strtok(copy," \t\n\r\f") == NULL) { - memory->destroy(copy); - return 0; - } - n = 1; - while (strtok(NULL," \t\n\r\f")) n++; - - memory->destroy(copy); - return n; -} - -/* ---------------------------------------------------------------------- - count and return words in a single line using provided copy buf - make copy of line before using strtok so as not to change line - trim anything from '#' onward -------------------------------------------------------------------------- */ - -int Atom::count_words(const char *line, char *copy) -{ - strcpy(copy,line); - - char *ptr; - if ((ptr = strchr(copy,'#'))) *ptr = '\0'; - - if (strtok(copy," \t\n\r\f") == NULL) { - memory->destroy(copy); - return 0; - } - int n = 1; - while (strtok(NULL," \t\n\r\f")) n++; - - return n; -} - /* ---------------------------------------------------------------------- deallocate molecular topology arrays done before realloc with (possibly) new 2nd dimension set to @@ -1157,7 +1102,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; if (nwords != avec->size_data_atom && nwords != avec->size_data_atom + 3) @@ -1307,7 +1252,7 @@ void Atom::data_vels(int n, char *buf, tagint id_offset) next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; if (nwords != avec->size_data_vel) @@ -1659,7 +1604,7 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset) next = strchr(buf,'\n'); *next = '\0'; - int nwords = count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; if (nwords != avec_bonus->size_data_bonus) diff --git a/src/atom.h b/src/atom.h index 6ade71c4a4..0b0bbfc8ad 100644 --- a/src/atom.h +++ b/src/atom.h @@ -24,6 +24,7 @@ class Atom : protected Pointers { public: char *atom_style; class AtomVec *avec; + enum{DOUBLE,INT,BIGINT}; // atom counts @@ -269,8 +270,8 @@ class Atom : protected Pointers { void add_peratom_change_columns(const char *, int); void add_peratom_vary(const char *, void *, int, int *, void *, int collength=0); - void create_avec(const char *, int, char **, int); - virtual class AtomVec *new_avec(const char *, int, int &); + void create_avec(const std::string &, int, char **, int); + virtual class AtomVec *new_avec(const std::string &, int, int &); void init(); void setup(); @@ -284,8 +285,6 @@ class Atom : protected Pointers { void bonus_check(); int parse_data(const char *); - int count_words(const char *); - int count_words(const char *, char *); void deallocate_topology(); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index d0b5f42c06..353ab27c99 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -24,6 +24,8 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "tokenizer.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -31,8 +33,6 @@ using namespace MathConst; #define DELTA 16384 #define DELTA_BONUS 8192 -enum{DOUBLE,INT,BIGINT}; - /* ---------------------------------------------------------------------- */ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp) @@ -212,7 +212,7 @@ void AtomVec::grow(int n) datatype = mgrow.datatype[i]; cols = mgrow.cols[i]; const int nthreads = threads[i] ? comm->nthreads : 1; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) memory->grow(*((double **) pdata),nmax*nthreads,"atom:dvec"); else if (cols > 0) @@ -221,7 +221,7 @@ void AtomVec::grow(int n) maxcols = *(mgrow.maxcols[i]); memory->grow(*((double ***) pdata),nmax*nthreads,maxcols,"atom:darray"); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) memory->grow(*((int **) pdata),nmax*nthreads,"atom:ivec"); else if (cols > 0) @@ -230,14 +230,14 @@ void AtomVec::grow(int n) maxcols = *(mgrow.maxcols[i]); memory->grow(*((int ***) pdata),nmax*nthreads,maxcols,"atom:iarray"); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) memory->grow(*((bigint **) pdata),nmax*nthreads,"atom:bvec"); else if (cols > 0) memory->grow(*((bigint ***) pdata),nmax*nthreads,cols,"atom:barray"); else { maxcols = *(mgrow.maxcols[i]); - memory->grow(*((int ***) pdata),nmax*nthreads,maxcols,"atom:barray"); + memory->grow(*((bigint ***) pdata),nmax*nthreads,maxcols,"atom:barray"); } } } @@ -273,7 +273,7 @@ void AtomVec::copy(int i, int j, int delflag) pdata = mcopy.pdata[n]; datatype = mcopy.datatype[n]; cols = mcopy.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[j] = vec[i]; @@ -290,7 +290,7 @@ void AtomVec::copy(int i, int j, int delflag) for (m = 0; m < ncols; m++) array[j][m] = array[i][m]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); vec[j] = vec[i]; @@ -307,7 +307,7 @@ void AtomVec::copy(int i, int j, int delflag) for (m = 0; m < ncols; m++) array[j][m] = array[i][m]; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[j] = vec[i]; @@ -375,7 +375,7 @@ int AtomVec::pack_comm(int n, int *list, double *buf, pdata = mcomm.pdata[nn]; datatype = mcomm.datatype[nn]; cols = mcomm.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = 0; i < n; i++) { @@ -390,7 +390,7 @@ int AtomVec::pack_comm(int n, int *list, double *buf, buf[m++] = array[j][mm]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = 0; i < n; i++) { @@ -405,7 +405,7 @@ int AtomVec::pack_comm(int n, int *list, double *buf, buf[m++] = ubuf(array[j][mm]).d; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = 0; i < n; i++) { @@ -496,7 +496,7 @@ int AtomVec::pack_comm_vel(int n, int *list, double *buf, pdata = mcomm_vel.pdata[nn]; datatype = mcomm_vel.datatype[nn]; cols = mcomm_vel.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = 0; i < n; i++) { @@ -511,7 +511,7 @@ int AtomVec::pack_comm_vel(int n, int *list, double *buf, buf[m++] = array[j][mm]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = 0; i < n; i++) { @@ -526,7 +526,7 @@ int AtomVec::pack_comm_vel(int n, int *list, double *buf, buf[m++] = ubuf(array[j][mm]).d; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = 0; i < n; i++) { @@ -570,7 +570,7 @@ void AtomVec::unpack_comm(int n, int first, double *buf) pdata = mcomm.pdata[nn]; datatype = mcomm.datatype[nn]; cols = mcomm.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = first; i < last; i++) @@ -581,7 +581,7 @@ void AtomVec::unpack_comm(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) @@ -592,7 +592,7 @@ void AtomVec::unpack_comm(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = first; i < last; i++) @@ -633,7 +633,7 @@ void AtomVec::unpack_comm_vel(int n, int first, double *buf) pdata = mcomm_vel.pdata[nn]; datatype = mcomm_vel.datatype[nn]; cols = mcomm_vel.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = first; i < last; i++) @@ -644,18 +644,18 @@ void AtomVec::unpack_comm_vel(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) - vec[i] = ubuf(buf[m++]).i; + vec[i] = (int) ubuf(buf[m++]).i; } else { int **array = *((int ***) pdata); for (i = first; i < last; i++) for (mm = 0; mm < cols; mm++) array[i][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = first; i < last; i++) @@ -693,7 +693,7 @@ int AtomVec::pack_reverse(int n, int first, double *buf) pdata = mreverse.pdata[nn]; datatype = mreverse.datatype[nn]; cols = mreverse.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = first; i < last; i++) { @@ -706,7 +706,7 @@ int AtomVec::pack_reverse(int n, int first, double *buf) buf[m++] = array[i][mm]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) { @@ -719,7 +719,7 @@ int AtomVec::pack_reverse(int n, int first, double *buf) buf[m++] = ubuf(array[i][mm]).d; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = first; i < last; i++) { @@ -759,7 +759,7 @@ void AtomVec::unpack_reverse(int n, int *list, double *buf) pdata = mreverse.pdata[nn]; datatype = mreverse.datatype[nn]; cols = mreverse.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = 0; i < n; i++) { @@ -774,34 +774,34 @@ void AtomVec::unpack_reverse(int n, int *list, double *buf) array[j][mm] += buf[m++]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = 0; i < n; i++) { j = list[i]; - vec[j] += buf[m++]; + vec[j] += (int) ubuf(buf[m++]).i; } } else { int **array = *((int ***) pdata); for (i = 0; i < n; i++) { j = list[i]; for (mm = 0; mm < cols; mm++) - array[j][mm] += buf[m++]; + array[j][mm] += (int) ubuf(buf[m++]).i; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = 0; i < n; i++) { j = list[i]; - vec[j] += buf[m++]; + vec[j] += (bigint) ubuf(buf[m++]).i; } } else { bigint **array = *((bigint ***) pdata); for (i = 0; i < n; i++) { j = list[i]; for (mm = 0; mm < cols; mm++) - array[j][mm] += buf[m++]; + array[j][mm] += (bigint) ubuf(buf[m++]).i; } } } @@ -854,7 +854,7 @@ int AtomVec::pack_border(int n, int *list, double *buf, int pbc_flag, int *pbc) pdata = mborder.pdata[nn]; datatype = mborder.datatype[nn]; cols = mborder.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = 0; i < n; i++) { @@ -869,7 +869,7 @@ int AtomVec::pack_border(int n, int *list, double *buf, int pbc_flag, int *pbc) buf[m++] = array[j][mm]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = 0; i < n; i++) { @@ -884,7 +884,7 @@ int AtomVec::pack_border(int n, int *list, double *buf, int pbc_flag, int *pbc) buf[m++] = ubuf(array[j][mm]).d; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = 0; i < n; i++) { @@ -988,7 +988,7 @@ int AtomVec::pack_border_vel(int n, int *list, double *buf, pdata = mborder_vel.pdata[nn]; datatype = mborder_vel.datatype[nn]; cols = mborder_vel.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = 0; i < n; i++) { @@ -1003,7 +1003,7 @@ int AtomVec::pack_border_vel(int n, int *list, double *buf, buf[m++] = array[j][mm]; } } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = 0; i < n; i++) { @@ -1018,7 +1018,7 @@ int AtomVec::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(array[j][mm]).d; } } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = 0; i < n; i++) { @@ -1070,7 +1070,7 @@ void AtomVec::unpack_border(int n, int first, double *buf) pdata = mborder.pdata[nn]; datatype = mborder.datatype[nn]; cols = mborder.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = first; i < last; i++) @@ -1081,7 +1081,7 @@ void AtomVec::unpack_border(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) @@ -1092,7 +1092,7 @@ void AtomVec::unpack_border(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = first; i < last; i++) @@ -1142,7 +1142,7 @@ void AtomVec::unpack_border_vel(int n, int first, double *buf) pdata = mborder_vel.pdata[nn]; datatype = mborder_vel.datatype[nn]; cols = mborder_vel.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); for (i = first; i < last; i++) @@ -1153,18 +1153,18 @@ void AtomVec::unpack_border_vel(int n, int first, double *buf) for (mm = 0; mm < cols; mm++) array[i][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) - vec[i] = ubuf(buf[m++]).i; + vec[i] = (int) ubuf(buf[m++]).i; } else { int **array = *((int ***) pdata); for (i = first; i < last; i++) for (mm = 0; mm < cols; mm++) array[i][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); for (i = first; i < last; i++) @@ -1214,7 +1214,7 @@ int AtomVec::pack_exchange(int i, double *buf) pdata = mexchange.pdata[nn]; datatype = mexchange.datatype[nn]; cols = mexchange.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); buf[m++] = vec[i]; @@ -1231,7 +1231,7 @@ int AtomVec::pack_exchange(int i, double *buf) for (mm = 0; mm < ncols; mm++) buf[m++] = array[i][mm]; } - } if (datatype == INT) { + } if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); buf[m++] = ubuf(vec[i]).d; @@ -1248,7 +1248,7 @@ int AtomVec::pack_exchange(int i, double *buf) for (mm = 0; mm < ncols; mm++) buf[m++] = ubuf(array[i][mm]).d; } - } if (datatype == BIGINT) { + } if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); buf[m++] = ubuf(vec[i]).d; @@ -1306,7 +1306,7 @@ int AtomVec::unpack_exchange(double *buf) pdata = mexchange.pdata[nn]; datatype = mexchange.datatype[nn]; cols = mexchange.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[nlocal] = buf[m++]; @@ -1323,10 +1323,10 @@ int AtomVec::unpack_exchange(double *buf) for (mm = 0; mm < ncols; mm++) array[nlocal][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); - vec[nlocal] = ubuf(buf[m++]).i; + vec[nlocal] = (int) ubuf(buf[m++]).i; } else if (cols > 0) { int **array = *((int ***) pdata); for (mm = 0; mm < cols; mm++) @@ -1340,7 +1340,7 @@ int AtomVec::unpack_exchange(double *buf) for (mm = 0; mm < ncols; mm++) array[nlocal][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[nlocal] = (bigint) ubuf(buf[m++]).i; @@ -1448,7 +1448,7 @@ int AtomVec::pack_restart(int i, double *buf) pdata = mrestart.pdata[nn]; datatype = mrestart.datatype[nn]; cols = mrestart.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); buf[m++] = vec[i]; @@ -1465,7 +1465,7 @@ int AtomVec::pack_restart(int i, double *buf) for (mm = 0; mm < ncols; mm++) buf[m++] = array[i][mm]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); buf[m++] = ubuf(vec[i]).d; @@ -1482,7 +1482,7 @@ int AtomVec::pack_restart(int i, double *buf) for (mm = 0; mm < ncols; mm++) buf[m++] = ubuf(array[i][mm]).d; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); buf[m++] = ubuf(vec[i]).d; @@ -1549,7 +1549,7 @@ int AtomVec::unpack_restart(double *buf) pdata = mrestart.pdata[nn]; datatype = mrestart.datatype[nn]; cols = mrestart.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[nlocal] = buf[m++]; @@ -1566,10 +1566,10 @@ int AtomVec::unpack_restart(double *buf) for (mm = 0; mm < ncols; mm++) array[nlocal][mm] = buf[m++]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); - vec[nlocal] = ubuf(buf[m++]).i; + vec[nlocal] = (int) ubuf(buf[m++]).i; } else if (cols > 0) { int **array = *((int ***) pdata); for (mm = 0; mm < cols; mm++) @@ -1583,7 +1583,7 @@ int AtomVec::unpack_restart(double *buf) for (mm = 0; mm < ncols; mm++) array[nlocal][mm] = (int) ubuf(buf[m++]).i; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[nlocal] = (bigint) ubuf(buf[m++]).i; @@ -1592,7 +1592,7 @@ int AtomVec::unpack_restart(double *buf) for (mm = 0; mm < cols; mm++) array[nlocal][mm] = (bigint) ubuf(buf[m++]).i; } else { - int **array = *((int ***) pdata); + bigint **array = *((bigint ***) pdata); collength = mexchange.collength[nn]; plength = mexchange.plength[nn]; if (collength) ncols = (*((int ***) plength))[nlocal][collength-1]; @@ -1652,7 +1652,7 @@ void AtomVec::create_atom(int itype, double *coord) pdata = mcreate.pdata[n]; datatype = mcreate.datatype[n]; cols = mcreate.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[nlocal] = 0.0; @@ -1661,7 +1661,7 @@ void AtomVec::create_atom(int itype, double *coord) for (m = 0; m < cols; m++) array[nlocal][m] = 0.0; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); vec[nlocal] = 0; @@ -1670,7 +1670,7 @@ void AtomVec::create_atom(int itype, double *coord) for (m = 0; m < cols; m++) array[nlocal][m] = 0; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[nlocal] = 0; @@ -1716,7 +1716,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values) pdata = mdata_atom.pdata[n]; datatype = mdata_atom.datatype[n]; cols = mdata_atom.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[nlocal] = utils::numeric(FLERR,values[ivalue++],true,lmp); @@ -1729,7 +1729,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values) for (m = 0; m < cols; m++) array[nlocal][m] = utils::numeric(FLERR,values[ivalue++],true,lmp); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); vec[nlocal] = utils::inumeric(FLERR,values[ivalue++],true,lmp); @@ -1738,7 +1738,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values) for (m = 0; m < cols; m++) array[nlocal][m] = utils::inumeric(FLERR,values[ivalue++],true,lmp); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[nlocal] = utils::bnumeric(FLERR,values[ivalue++],true,lmp); @@ -1786,7 +1786,7 @@ void AtomVec::pack_data(double **buf) pdata = mdata_atom.pdata[n]; datatype = mdata_atom.datatype[n]; cols = mdata_atom.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); buf[i][j++] = vec[i]; @@ -1795,7 +1795,7 @@ void AtomVec::pack_data(double **buf) for (m = 0; m < cols; m++) buf[i][j++] = array[i][m]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); buf[i][j++] = ubuf(vec[i]).d; @@ -1804,7 +1804,7 @@ void AtomVec::pack_data(double **buf) for (m = 0; m < cols; m++) buf[i][j++] = ubuf(array[i][m]).d; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); buf[i][j++] = ubuf(vec[i]).d; @@ -1834,35 +1834,34 @@ void AtomVec::pack_data(double **buf) void AtomVec::write_data(FILE *fp, int n, double **buf) { int i,j,m,nn,datatype,cols; - void *pdata; for (i = 0; i < n; i++) { - fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_atom; nn++) { datatype = mdata_atom.datatype[nn]; cols = mdata_atom.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { fprintf(fp," %-1.16e",buf[i][j++]); } else { for (m = 0; m < cols; m++) fprintf(fp," %-1.16e",buf[i][j++]); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } } } @@ -1894,7 +1893,7 @@ void AtomVec::data_vel(int ilocal, char **values) pdata = mdata_vel.pdata[n]; datatype = mdata_vel.datatype[n]; cols = mdata_vel.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); vec[ilocal] = utils::numeric(FLERR,values[ivalue++],true,lmp); @@ -1903,7 +1902,7 @@ void AtomVec::data_vel(int ilocal, char **values) for (m = 0; m < cols; m++) array[ilocal][m] = utils::numeric(FLERR,values[ivalue++],true,lmp); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); vec[ilocal] = utils::inumeric(FLERR,values[ivalue++],true,lmp); @@ -1912,7 +1911,7 @@ void AtomVec::data_vel(int ilocal, char **values) for (m = 0; m < cols; m++) array[ilocal][m] = utils::inumeric(FLERR,values[ivalue++],true,lmp); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); vec[ilocal] = utils::bnumeric(FLERR,values[ivalue++],true,lmp); @@ -1943,7 +1942,7 @@ void AtomVec::pack_vel(double **buf) pdata = mdata_vel.pdata[n]; datatype = mdata_vel.datatype[n]; cols = mdata_vel.cols[n]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { double *vec = *((double **) pdata); buf[i][j++] = vec[i]; @@ -1952,7 +1951,7 @@ void AtomVec::pack_vel(double **buf) for (m = 0; m < cols; m++) buf[i][j++] = array[i][m]; } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { int *vec = *((int **) pdata); buf[i][j++] = ubuf(vec[i]).d; @@ -1961,7 +1960,7 @@ void AtomVec::pack_vel(double **buf) for (m = 0; m < cols; m++) buf[i][j++] = ubuf(array[i][m]).d; } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bigint *vec = *((bigint **) pdata); buf[i][j++] = ubuf(vec[i]).d; @@ -1983,42 +1982,34 @@ void AtomVec::pack_vel(double **buf) void AtomVec::write_vel(FILE *fp, int n, double **buf) { int i,j,m,nn,datatype,cols; - void *pdata; for (i = 0; i < n; i++) { - fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i); + fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i); j = 1; for (nn = 1; nn < ndata_vel; nn++) { - pdata = mdata_vel.pdata[nn]; datatype = mdata_vel.datatype[nn]; cols = mdata_vel.cols[nn]; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { - double *vec = *((double **) pdata); fprintf(fp," %-1.16e",buf[i][j++]); } else { - double **array = *((double ***) pdata); for (m = 0; m < cols; m++) fprintf(fp," %-1.16e",buf[i][j++]); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { - int *vec = *((int **) pdata); fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); } else { - int **array = *((int ***) pdata); for (m = 0; m < cols; m++) fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { - bigint *vec = *((bigint **) pdata); - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } else { - bigint **array = *((bigint ***) pdata); for (m = 0; m < cols; m++) - fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i); } } } @@ -2279,7 +2270,7 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index) bigint AtomVec::memory_usage() { - int datatype,cols,index,maxcols; + int datatype,cols,maxcols; void *pdata; bigint bytes = 0; @@ -2296,9 +2287,8 @@ bigint AtomVec::memory_usage() pdata = mgrow.pdata[i]; datatype = mgrow.datatype[i]; cols = mgrow.cols[i]; - index = mgrow.index[i]; const int nthreads = threads[i] ? comm->nthreads : 1; - if (datatype == DOUBLE) { + if (datatype == Atom::DOUBLE) { if (cols == 0) { bytes += memory->usage(*((double **) pdata),nmax*nthreads); } else if (cols > 0) { @@ -2307,7 +2297,7 @@ bigint AtomVec::memory_usage() maxcols = *(mgrow.maxcols[i]); bytes += memory->usage(*((double ***) pdata),nmax*nthreads,maxcols); } - } else if (datatype == INT) { + } else if (datatype == Atom::INT) { if (cols == 0) { bytes += memory->usage(*((int **) pdata),nmax*nthreads); } else if (cols > 0) { @@ -2316,7 +2306,7 @@ bigint AtomVec::memory_usage() maxcols = *(mgrow.maxcols[i]); bytes += memory->usage(*((int ***) pdata),nmax*nthreads,maxcols); } - } else if (datatype == BIGINT) { + } else if (datatype == Atom::BIGINT) { if (cols == 0) { bytes += memory->usage(*((bigint **) pdata),nmax*nthreads); } else if (cols > 0) { @@ -2458,11 +2448,11 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) } // tokenize words in both strings + std::vector words = Tokenizer(str, " ").as_vector(); + std::vector def_words = Tokenizer(default_str, " ").as_vector(); - char *copy1,*copy2; - char **words,**defwords; - int nfield = tokenize(str,words,copy1); - int ndef = tokenize((char *) default_str,defwords,copy2); + int nfield = words.size(); + int ndef = def_words.size(); // process fields one by one, add to index vector @@ -2473,14 +2463,15 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) int match; for (int i = 0; i < nfield; i++) { + const char * field = words[i].c_str(); // find field in master Atom::peratom list for (match = 0; match < nperatom; match++) - if (strcmp(words[i],peratom[match].name) == 0) break; + if (strcmp(field, peratom[match].name) == 0) break; if (match == nperatom) { char str[128]; - sprintf(str,"Peratom field %s not recognized",words[i]); + sprintf(str,"Peratom field %s not recognized", field); error->all(FLERR,str); } index[i] = match; @@ -2490,56 +2481,25 @@ int AtomVec::process_fields(char *str, const char *default_str, Method *method) for (match = 0; match < i; match++) if (index[i] == index[match]) { char str[128]; - sprintf(str,"Peratom field %s is repeated",words[i]); + sprintf(str,"Peratom field %s is repeated", field); error->all(FLERR,str); } // error if field is in default str for (match = 0; match < ndef; match++) - if (strcmp(words[i],defwords[match]) == 0) { + if (strcmp(field, def_words[match].c_str()) == 0) { char str[128]; - sprintf(str,"Peratom field %s is a default",words[i]); + sprintf(str,"Peratom field %s is a default", field); error->all(FLERR,str); } } - delete [] copy1; - delete [] copy2; - delete [] words; - delete [] defwords; - method->index = index; return nfield; } -/* ---------------------------------------------------------------------- - tokenize str into white-space separated words - return nwords = number of words - return words = vector of ptrs to each word - also return copystr since words points into it, caller will delete copystr -------------------------------------------------------------------------- */ - -int AtomVec::tokenize(char *str, char **&words, char *©str) -{ - int n = strlen(str) + 1; - copystr = new char[n]; - strcpy(copystr,str); - - int nword = atom->count_words(copystr); - words = new char*[nword]; - - nword = 0; - char *word = strtok(copystr," "); - while (word) { - words[nword++] = word; - word = strtok(NULL," "); - } - - return nword; -} - /* ---------------------------------------------------------------------- create a method data structs for processing fields ------------------------------------------------------------------------- */ diff --git a/src/atom_vec.h b/src/atom_vec.h index 46a241becb..8ccf922c4b 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -209,32 +209,12 @@ class AtomVec : protected Pointers { bool *threads; - // union data struct for packing 32-bit and 64-bit ints into double bufs - // this avoids aliasing issues by having 2 pointers (double,int) - // to same buf memory - // constructor for 32-bit int prevents compiler - // from possibly calling the double constructor when passed an int - // copy to a double *buf: - // buf[m++] = ubuf(foo).d, where foo is a 32-bit or 64-bit int - // copy from a double *buf: - // foo = (int) ubuf(buf[m++]).i;, where (int) or (tagint) match foo - // the cast prevents compiler warnings about possible truncation - - union ubuf { - double d; - int64_t i; - ubuf(double arg) : d(arg) {} - ubuf(int64_t arg) : i(arg) {} - ubuf(int arg) : i(arg) {} - }; - // local methods void grow_nmax(); int grow_nmax_bonus(int); void setup_fields(); int process_fields(char *, const char *, Method *); - int tokenize(char *, char **&, char *&); void create_method(int, Method *); void init_method(Method *); void destroy_method(Method *); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 2f40e10fe3..9ba2b6f468 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -17,6 +17,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -513,15 +514,15 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, // identify unique words in concatenated string - char *copystr; - char **words; - int nwords = tokenize(concat,words,copystr); + std::vector words = Tokenizer(concat, " ").as_vector(); + int nwords = words.size(); + int *unique = new int[nwords]; for (int i = 0; i < nwords; i++) { unique[i] = 1; for (int j = 0; j < i; j++) - if (strcmp(words[i],words[j]) == 0) unique[i] = 0; + if (words[i] == words[j]) unique[i] = 0; } // construct a new deduped string @@ -531,7 +532,7 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, for (int i = 0; i < nwords; i++) { if (!unique[i]) continue; - strcat(dedup,words[i]); + strcat(dedup,words[i].c_str()); if (i < nwords-1) strcat(dedup," "); } @@ -542,8 +543,6 @@ char *AtomVecHybrid::merge_fields(int inum, char *root, // clean up - delete [] copystr; - delete [] words; delete [] unique; // return final concatenated, deduped string diff --git a/src/balance.cpp b/src/balance.cpp index c3b6f7d3bf..1df2116b72 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -16,7 +16,7 @@ Axel Kohlmeyer (Temple U), Iain Bethune (EPCC) ------------------------------------------------------------------------- */ -//#define BALANCE_DEBUG 1 +// #define BALANCE_DEBUG 1 #include "balance.h" #include @@ -39,6 +39,8 @@ #include "imbalance_var.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -366,12 +368,10 @@ void Balance::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms) { - char str[128]; - sprintf(str,"Lost atoms via balance: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->all(FLERR,str); - } + if (natoms != atom->natoms) + error->all(FLERR,fmt::format("Lost atoms via balance: " + "original {} current {}", + atom->natoms,natoms).c_str()); // imbfinal = final imbalance // set disable = 1, so weights no longer migrate with atoms @@ -382,60 +382,29 @@ void Balance::command(int narg, char **arg) // stats output - double stop_time = MPI_Wtime(); - if (me == 0) { - if (screen) { - fprintf(screen," rebalancing time: %g seconds\n",stop_time-start_time); - fprintf(screen," iteration count = %d\n",niter); - for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(screen); - fprintf(screen," initial/final max load/proc = %g %g\n", - maxinit,maxfinal); - fprintf(screen," initial/final imbalance factor = %g %g\n", - imbinit,imbfinal); - } - if (logfile) { - fprintf(logfile," rebalancing time: %g seconds\n",stop_time-start_time); - fprintf(logfile," iteration count = %d\n",niter); - for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(logfile); - fprintf(logfile," initial/final max load/proc = %g %g\n", - maxinit,maxfinal); - fprintf(logfile," initial/final imbalance factor = %g %g\n", - imbinit,imbfinal); - } - } + std::string mesg = fmt::format(" rebalancing time: {:.3f} seconds\n", + MPI_Wtime()-start_time); + mesg += fmt::format(" iteration count = {}\n",niter); + for (int i = 0; i < nimbalance; ++i) mesg += imbalances[i]->info(); + mesg += fmt::format(" initial/final maximal load/proc = {} {}\n" + " initial/final imbalance factor = {:.6g} {:.6g}\n", + maxinit,maxfinal,imbinit,imbfinal); - if (style != BISECTION) { - if (me == 0) { - if (screen) { - fprintf(screen," x cuts:"); - for (int i = 0; i <= comm->procgrid[0]; i++) - fprintf(screen," %g",comm->xsplit[i]); - fprintf(screen,"\n"); - fprintf(screen," y cuts:"); - for (int i = 0; i <= comm->procgrid[1]; i++) - fprintf(screen," %g",comm->ysplit[i]); - fprintf(screen,"\n"); - fprintf(screen," z cuts:"); - for (int i = 0; i <= comm->procgrid[2]; i++) - fprintf(screen," %g",comm->zsplit[i]); - fprintf(screen,"\n"); - } - if (logfile) { - fprintf(logfile," x cuts:"); - for (int i = 0; i <= comm->procgrid[0]; i++) - fprintf(logfile," %g",comm->xsplit[i]); - fprintf(logfile,"\n"); - fprintf(logfile," y cuts:"); - for (int i = 0; i <= comm->procgrid[1]; i++) - fprintf(logfile," %g",comm->ysplit[i]); - fprintf(logfile,"\n"); - fprintf(logfile," z cuts:"); - for (int i = 0; i <= comm->procgrid[2]; i++) - fprintf(logfile," %g",comm->zsplit[i]); - fprintf(logfile,"\n"); - } + if (style != BISECTION) { + mesg += " x cuts:"; + for (int i = 0; i <= comm->procgrid[0]; i++) + mesg += fmt::format(" {}",comm->xsplit[i]); + mesg += "\n y cuts:"; + for (int i = 0; i <= comm->procgrid[1]; i++) + mesg += fmt::format(" {}",comm->ysplit[i]); + mesg += "\n z cuts:"; + for (int i = 0; i <= comm->procgrid[2]; i++) + mesg += fmt::format(" {}",comm->zsplit[i]); + mesg += "\n"; } + + utils::logmesg(lmp,mesg); } } @@ -506,7 +475,9 @@ void Balance::options(int iarg, int narg, char **arg) if (outflag && comm->me == 0) { fp = fopen(arg[outarg],"w"); - if (fp == NULL) error->one(FLERR,"Cannot open (fix) balance output file"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open (fix) balance output file {}: {}", + arg[outarg], utils::getsyserror())); } } @@ -1191,8 +1162,7 @@ void Balance::dumpout(bigint tstep) double *boxlo = domain->boxlo; double *boxhi = domain->boxhi; - fprintf(fp,"ITEM: TIMESTEP\n"); - fprintf(fp,BIGINT_FORMAT "\n",tstep); + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep); fprintf(fp,"ITEM: NUMBER OF NODES\n"); if (dimension == 2) fprintf(fp,"%d\n",4*nprocs); else fprintf(fp,"%d\n",8*nprocs); @@ -1267,8 +1237,7 @@ void Balance::dumpout(bigint tstep) // write out one square/cube per processor for 2d/3d - fprintf(fp,"ITEM: TIMESTEP\n"); - fprintf(fp,BIGINT_FORMAT "\n",tstep); + fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep); if (dimension == 2) fprintf(fp,"ITEM: NUMBER OF SQUARES\n"); else fprintf(fp,"ITEM: NUMBER OF CUBES\n"); fprintf(fp,"%d\n",nprocs); @@ -1312,14 +1281,11 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split) else if (bdim[idim] == Z) dim = "Z"; fprintf(stderr,"Dimension %s, Iteration %d\n",dim,m); - fprintf(stderr," Count:"); - for (i = 0; i < np; i++) fprintf(stderr," " BIGINT_FORMAT,count[i]); - fprintf(stderr,"\n"); fprintf(stderr," Sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,sum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",sum[i]); fprintf(stderr,"\n"); fprintf(stderr," Target:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,target[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",target[i]); fprintf(stderr,"\n"); fprintf(stderr," Actual cut:"); for (i = 0; i <= np; i++) @@ -1332,20 +1298,16 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split) for (i = 0; i <= np; i++) fprintf(stderr," %g",lo[i]); fprintf(stderr,"\n"); fprintf(stderr," Low-sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,losum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",losum[i]); fprintf(stderr,"\n"); fprintf(stderr," Hi:"); for (i = 0; i <= np; i++) fprintf(stderr," %g",hi[i]); fprintf(stderr,"\n"); fprintf(stderr," Hi-sum:"); - for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,hisum[i]); + for (i = 0; i <= np; i++) fmt::print(stderr," {}",hisum[i]); fprintf(stderr,"\n"); fprintf(stderr," Delta:"); for (i = 0; i < np; i++) fprintf(stderr," %g",split[i+1]-split[i]); fprintf(stderr,"\n"); - - bigint max = 0; - for (i = 0; i < np; i++) max = MAX(max,count[i]); - fprintf(stderr," Imbalance factor: %g\n",1.0*max*np/target[np]); } #endif diff --git a/src/bond.cpp b/src/bond.cpp index d16ce5fe0f..36d809123a 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -21,6 +21,8 @@ #include "atom_masks.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -254,7 +256,9 @@ void Bond::write_file(int narg, char **arg) FILE *fp; if (me == 0) { fp = fopen(arg[4],"a"); - if (fp == NULL) error->one(FLERR,"Cannot open bond_write file"); + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open bond_write file {}: {}", + arg[4], utils::getsyserror())); } // initialize potentials before evaluating bond potential diff --git a/src/bond.h b/src/bond.h index b558a2a35e..8d7585b388 100644 --- a/src/bond.h +++ b/src/bond.h @@ -52,7 +52,7 @@ class Bond : protected Pointers { virtual void write_data(FILE *) {} virtual double single(int, double, int, int, double &) = 0; virtual double memory_usage(); - virtual void *extract(char *, int &) {return NULL;} + virtual void *extract(const char *, int &) {return NULL;} virtual void reinit(); void write_file(int, char**); diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 3e20553cac..7bd65b795d 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -16,42 +16,36 @@ ------------------------------------------------------------------------- */ #include "bond_deprecated.h" -#include +#include #include "bond_hybrid.h" #include "comm.h" #include "force.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This bond style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void BondDeprecated::settings(int, char **) { - const char *my_style = force->bond_style; + std::string my_style = force->bond_style; // hybrid substyles are created in BondHybrid::settings(), so when this is // called, our style was just added at the end of the list of substyles - if (strncmp(my_style,"hybrid",6) == 0) { + if (utils::strmatch(my_style,"^hybrid")) { BondHybrid *hybrid = (BondHybrid *)force->bond; my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This bond style is no longer available"); } diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 428fd0ace2..cb336ddd67 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -144,8 +144,6 @@ void BondZero::write_data(FILE *fp) fprintf(fp,"%d %g\n",i,r0[i]); } - - /* ---------------------------------------------------------------------- */ double BondZero::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, @@ -153,3 +151,12 @@ double BondZero::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, { return 0.0; } + +/* ---------------------------------------------------------------------- */ + +void *BondZero::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str,"r0")==0) return (void*) r0; + return NULL; +} diff --git a/src/bond_zero.h b/src/bond_zero.h index 7cbd2b9a96..b31e89edf7 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -38,6 +38,7 @@ class BondZero : public Bond { void write_data(FILE *); double single(int, double, int, int, double &); + virtual void *extract(const char *, int &); protected: double *r0; diff --git a/src/change_box.cpp b/src/change_box.cpp index 7ae49ca776..f50ba23db4 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -26,6 +26,8 @@ #include "group.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -388,12 +390,10 @@ void ChangeBox::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms && comm->me == 0) { - char str[128]; - sprintf(str,"Lost atoms via change_box: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->warning(FLERR,str); - } + if (natoms != atom->natoms && comm->me == 0) + error->warning(FLERR,fmt::format("Lost atoms via change_box: " + "original {} current {}", + atom->natoms,natoms)); } /* ---------------------------------------------------------------------- diff --git a/src/comm.cpp b/src/comm.cpp index 6a762036d1..b00308a6e5 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -35,6 +35,7 @@ #include "memory.h" #include "error.h" #include "update.h" +#include "fmt/format.h" #ifdef _OPENMP #include @@ -255,12 +256,9 @@ void Comm::init_exchange() int nfix = modify->nfix; Fix **fix = modify->fix; - int onefix; maxexchange_fix = 0; - for (int i = 0; i < nfix; i++) { - onefix = fix[i]->maxexchange; - maxexchange_fix = MAX(maxexchange_fix,onefix); - } + for (int i = 0; i < nfix; i++) + maxexchange_fix += fix[i]->maxexchange; maxexchange = maxexchange_atom + maxexchange_fix; bufextra = maxexchange + BUFEXTRA; @@ -678,23 +676,19 @@ double Comm::get_comm_cutoff() if (!force->pair && (cutghostuser == 0.0)) { maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff); } else { - if ((me == 0) && (maxbondcutoff > maxcommcutoff)) { - char mesg[256]; - snprintf(mesg,256,"Communication cutoff %g is shorter than a bond " - "length based estimate of %g. This may lead to errors.", - maxcommcutoff,maxbondcutoff); - error->warning(FLERR,mesg); - } + if ((me == 0) && (maxbondcutoff > maxcommcutoff)) + error->warning(FLERR,fmt::format("Communication cutoff {} is shorter " + "than a bond length based estimate of " + "{}. This may lead to errors.", + maxcommcutoff,maxbondcutoff)); } // print warning if neighborlist cutoff overrides user cutoff if ((me == 0) && (update->setupflag == 1)) { - if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) { - char mesg[128]; - snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff); - error->warning(FLERR,mesg); - } + if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) + error->warning(FLERR,fmt::format("Communication cutoff adjusted to {}", + maxcommcutoff)); } return maxcommcutoff; @@ -1220,35 +1214,31 @@ void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out, if (me == 0) { if (screen) { fprintf(screen,"Rendezvous balance and memory info: (tot,ave,max,min) \n"); - fprintf(screen," input datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_in_all/insize,1.0*size_in_all/nprocs/insize, - size_in_max/insize,size_in_min/insize); + fmt::print(screen," input datum count: {} {} {} {}\n", + size_in_all/insize,1.0*size_in_all/nprocs/insize, + size_in_max/insize,size_in_min/insize); fprintf(screen," input data (MB): %g %g %g %g\n", 1.0*size_in_all/mbytes,1.0*size_in_all/nprocs/mbytes, 1.0*size_in_max/mbytes,1.0*size_in_min/mbytes); if (outsize) - fprintf(screen," output datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_out_all/outsize,1.0*size_out_all/nprocs/outsize, - size_out_max/outsize,size_out_min/outsize); + fmt::print(screen," output datum count: {} {} {} {}\n", + size_out_all/outsize,1.0*size_out_all/nprocs/outsize, + size_out_max/outsize,size_out_min/outsize); else fprintf(screen," output datum count: %d %g %d %d\n",0,0.0,0,0); fprintf(screen," output data (MB): %g %g %g %g\n", 1.0*size_out_all/mbytes,1.0*size_out_all/nprocs/mbytes, 1.0*size_out_max/mbytes,1.0*size_out_min/mbytes); - fprintf(screen," input rvous datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize, - size_inrvous_max/insize,size_inrvous_min/insize); + fmt::print(screen," input rvous datum count: {} {} {} {}\n", + size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize, + size_inrvous_max/insize,size_inrvous_min/insize); fprintf(screen," input rvous data (MB): %g %g %g %g\n", 1.0*size_inrvous_all/mbytes,1.0*size_inrvous_all/nprocs/mbytes, 1.0*size_inrvous_max/mbytes,1.0*size_inrvous_min/mbytes); if (outsize) - fprintf(screen," output rvous datum count: " - BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n", - size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize, - size_outrvous_max/outsize,size_outrvous_min/outsize); + fmt::print(screen," output rvous datum count: {} {} {} {}\n", + size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize, + size_outrvous_max/outsize,size_outrvous_min/outsize); else fprintf(screen," output rvous datum count: %d %g %d %d\n",0,0.0,0,0); fprintf(screen," output rvous data (MB): %g %g %g %g\n", diff --git a/src/compute.h b/src/compute.h index 66974bf106..b6d053dd0e 100644 --- a/src/compute.h +++ b/src/compute.h @@ -161,17 +161,6 @@ class Compute : protected Pointers { return j >> SBBITS & 3; } - // union data struct for packing 32-bit and 64-bit ints into double bufs - // see atom_vec.h for documentation - - union ubuf { - double d; - int64_t i; - ubuf(double arg) : d(arg) {} - ubuf(int64_t arg) : i(arg) {} - ubuf(int arg) : i(arg) {} - }; - // private methods void adjust_dof_fix(); diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 3f5b2cba81..7c979c66d7 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -177,7 +177,7 @@ void ComputeCentroidStressAtom::compute_peratom() // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented - if (pairflag && force->pair) { + if (pairflag && force->pair && force->pair->compute_flag) { if (force->pair->centroidstressflag & 2) { double **cvatom = force->pair->cvatom; for (i = 0; i < npair; i++) @@ -226,7 +226,7 @@ void ComputeCentroidStressAtom::compute_peratom() stress[i][j] += cvatom[i][j]; } - if (kspaceflag && force->kspace) { + if (kspaceflag && force->kspace && force->kspace->compute_flag) { double **vatom = force->kspace->vatom; for (i = 0; i < nkspace; i++) { for (j = 0; j < 6; j++) @@ -258,7 +258,7 @@ void ComputeCentroidStressAtom::compute_peratom() // communicate ghost virials between neighbor procs - if (force->newton || (force->kspace && force->kspace->tip4pflag)) + if (force->newton || (force->kspace && force->kspace->tip4pflag && force->kspace->compute_flag)) comm->reverse_comm_compute(this); // zero virial of atoms not in group diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 1db78b6bdf..356e6b372a 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -12,28 +12,25 @@ ------------------------------------------------------------------------- */ #include "compute_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This compute style is no longer available"); -} - /* ---------------------------------------------------------------------- */ ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; + + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This compute style is no longer available"); } diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp index 274e1b05a6..6bdd729502 100644 --- a/src/compute_pe_atom.cpp +++ b/src/compute_pe_atom.cpp @@ -119,7 +119,7 @@ void ComputePEAtom::compute_peratom() // add in per-atom contributions from each force - if (pairflag && force->pair) { + if (pairflag && force->pair && force->pair->compute_flag) { double *eatom = force->pair->eatom; for (i = 0; i < npair; i++) energy[i] += eatom[i]; } @@ -144,7 +144,7 @@ void ComputePEAtom::compute_peratom() for (i = 0; i < nbond; i++) energy[i] += eatom[i]; } - if (kspaceflag && force->kspace) { + if (kspaceflag && force->kspace && force->kspace->compute_flag) { double *eatom = force->kspace->eatom; for (i = 0; i < nkspace; i++) energy[i] += eatom[i]; } diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index 7c0ed9ef17..9c65ee86c2 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -170,7 +170,7 @@ void ComputeStressAtom::compute_peratom() // add in per-atom contributions from each force - if (pairflag && force->pair) { + if (pairflag && force->pair && force->pair->compute_flag) { double **vatom = force->pair->vatom; for (i = 0; i < npair; i++) for (j = 0; j < 6; j++) @@ -205,7 +205,7 @@ void ComputeStressAtom::compute_peratom() stress[i][j] += vatom[i][j]; } - if (kspaceflag && force->kspace) { + if (kspaceflag && force->kspace && force->kspace->compute_flag) { double **vatom = force->kspace->vatom; for (i = 0; i < nkspace; i++) for (j = 0; j < 6; j++) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 5325b8b9b1..526a2069e6 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -38,6 +38,10 @@ #include "error.h" #include "memory.h" +#include +#include "utils.h" +#include "fmt/format.h" + using namespace LAMMPS_NS; using namespace MathConst; @@ -581,20 +585,11 @@ void CreateAtoms::command(int narg, char **arg) // print status MPI_Barrier(world); - double time2 = MPI_Wtime(); - - if (me == 0) { - if (screen) { - fprintf(screen,"Created " BIGINT_FORMAT " atoms\n", - atom->natoms-natoms_previous); - fprintf(screen," create_atoms CPU = %g secs\n",time2-time1); - } - if (logfile) { - fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n", - atom->natoms-natoms_previous); - fprintf(logfile," create_atoms CPU = %g secs\n",time2-time1); - } - } + if (me == 0) + utils::logmesg(lmp, fmt::format("Created {} atoms\n" + " create_atoms CPU = {:.3f} seconds\n", + atom->natoms - natoms_previous, + MPI_Wtime() - time1)); } /* ---------------------------------------------------------------------- diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 437f5959db..e210a5e061 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -20,6 +20,7 @@ #include "create_bonds.h" #include #include +#include #include "atom.h" #include "domain.h" #include "force.h" @@ -30,6 +31,8 @@ #include "group.h" #include "special.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -318,19 +321,9 @@ void CreateBonds::many() bigint nadd_bonds = atom->nbonds - nbonds_previous; - if (comm->me == 0) { - if (screen) { - fprintf(screen,"Added " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - nadd_bonds,atom->nbonds); - } - - if (logfile) { - fprintf(logfile,"Added " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - nadd_bonds,atom->nbonds); - } - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("Added {} bonds, new total = {}\n", + nadd_bonds,atom->nbonds)); } /* ---------------------------------------------------------------------- */ diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index e8d9c5d53b..ba8940de95 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -34,8 +34,11 @@ #include "random_mars.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" #include +#include using namespace LAMMPS_NS; @@ -176,53 +179,23 @@ void DeleteAtoms::command(int narg, char **arg) bigint ndelete_impropers = nimpropers_previous - atom->nimpropers; if (comm->me == 0) { - if (screen) { - fprintf(screen,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - if (bond_flag || mol_flag) { - if (nbonds_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - ndelete_bonds,atom->nbonds); - if (nangles_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " angles, new total = " BIGINT_FORMAT "\n", - ndelete_angles,atom->nangles); - if (ndihedrals_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " dihedrals, new total = " BIGINT_FORMAT "\n", - ndelete_dihedrals,atom->ndihedrals); - if (nimpropers_previous) - fprintf(screen,"Deleted " BIGINT_FORMAT - " impropers, new total = " BIGINT_FORMAT "\n", - ndelete_impropers,atom->nimpropers); - } - } - - if (logfile) { - fprintf(logfile,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - if (bond_flag || mol_flag) { - if (nbonds_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " bonds, new total = " BIGINT_FORMAT "\n", - ndelete_bonds,atom->nbonds); - if (nangles_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " angles, new total = " BIGINT_FORMAT "\n", - ndelete_angles,atom->nangles); - if (ndihedrals_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " dihedrals, new total = " BIGINT_FORMAT "\n", - ndelete_dihedrals,atom->ndihedrals); - if (nimpropers_previous) - fprintf(logfile,"Deleted " BIGINT_FORMAT - " impropers, new total = " BIGINT_FORMAT "\n", - ndelete_impropers,atom->nimpropers); - } + std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n", + ndelete,atom->natoms); + if (bond_flag || mol_flag) { + if (nbonds_previous) + mesg += fmt::format("Deleted {} bonds, new total = {}\n", + ndelete_bonds,atom->nbonds); + if (nangles_previous) + mesg += fmt::format("Deleted {} angles, new total = {}\n", + ndelete_angles,atom->nangles); + if (ndihedrals_previous) + mesg += fmt::format("Deleted {} dihedrals, new total = {}\n", + ndelete_dihedrals,atom->ndihedrals); + if (nimpropers_previous) + mesg += fmt::format("Deleted {} impropers, new total = {}\n", + ndelete_impropers,atom->nimpropers); } + utils::logmesg(lmp,mesg); } } diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index c450f77ee7..99c0f1b951 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -15,6 +15,7 @@ #include #include #include +#include #include "atom.h" #include "atom_vec.h" #include "domain.h" @@ -23,6 +24,8 @@ #include "group.h" #include "special.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -535,50 +538,25 @@ void DeleteBonds::command(int narg, char **arg) } if (comm->me == 0) { - if (atom->avec->bonds_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nbonds,bond_on,bond_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nbonds,bond_on,bond_off); - } - if (atom->avec->angles_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total angles, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nangles,angle_on,angle_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total angles, " BIGINT_FORMAT - " turned on, " BIGINT_FORMAT " turned off\n", - atom->nangles,angle_on,angle_off); - } - if (atom->avec->dihedrals_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total dihedrals, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->ndihedrals,dihedral_on,dihedral_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total dihedrals, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->ndihedrals,dihedral_on,dihedral_off); - } - if (atom->avec->impropers_allow) { - if (screen) fprintf(screen, - " " BIGINT_FORMAT " total impropers, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->nimpropers,improper_on,improper_off); - if (logfile) fprintf(logfile, - " " BIGINT_FORMAT " total impropers, " - BIGINT_FORMAT " turned on, " BIGINT_FORMAT - " turned off\n", - atom->nimpropers,improper_on,improper_off); - } + if (atom->avec->bonds_allow) + utils::logmesg(lmp,fmt::format(" {} total bonds, " + "{} turned on, {} turned off\n", + atom->nbonds,bond_on,bond_off)); + + if (atom->avec->angles_allow) + utils::logmesg(lmp,fmt::format(" {} total angles, " + "{} turned on, {} turned off\n", + atom->nangles,angle_on,angle_off)); + + if (atom->avec->dihedrals_allow) + utils::logmesg(lmp,fmt::format(" {} total dihedrals, " + "{} turned on, {} turned off\n", + atom->ndihedrals,dihedral_on,dihedral_off)); + + if (atom->avec->impropers_allow) + utils::logmesg(lmp,fmt::format(" {} total impropers, " + "{} turned on, {} turned off\n", + atom->nimpropers,improper_on,improper_off)); } // re-compute special list if requested diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 7c6f6aad5e..ac2d432cfb 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -18,6 +18,7 @@ #include "atom_masks.h" #include "memory.h" #include "error.h" +#include "suffix.h" using namespace LAMMPS_NS; @@ -32,6 +33,7 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) writedata = 0; allocated = 0; + suffix_flag = Suffix::NONE; maxeatom = maxvatom = maxcvatom = 0; eatom = NULL; diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 0205b1b887..a44dcae9d9 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -16,42 +16,35 @@ ------------------------------------------------------------------------- */ #include "dihedral_deprecated.h" -#include +#include #include "dihedral_hybrid.h" #include "comm.h" #include "force.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This dihedral style is no longer available"); -} - /* ---------------------------------------------------------------------- */ void DihedralDeprecated::settings(int, char **) { - const char *my_style = force->dihedral_style; + std::string my_style = force->dihedral_style; - // hybrid substyles are created in DihedralHybrid::settings(), so when this is - // called, our style was just added at the end of the list of substyles + // hybrid substyles are created in DihedralHybrid::settings(), + // so when this is called, our style was just added at the end + // of the list of substyles - if (strncmp(my_style,"hybrid",6) == 0) { + if (utils::strmatch(my_style,"^hybrid")) { DihedralHybrid *hybrid = (DihedralHybrid *)force->dihedral; my_style = hybrid->keywords[hybrid->nstyles]; } - if (strcmp(my_style,"DEPRECATED") == 0) { - writemsg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n",0); - + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This dihedral style is no longer available"); } - - diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index dc94c3ed35..748adca811 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -34,6 +34,7 @@ #include "math_extra.h" #include "memory.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -353,12 +354,10 @@ void DisplaceAtoms::command(int narg, char **arg) bigint natoms; bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (natoms != atom->natoms && comm->me == 0) { - char str[128]; - sprintf(str,"Lost atoms via displace_atoms: original " BIGINT_FORMAT - " current " BIGINT_FORMAT,atom->natoms,natoms); - error->warning(FLERR,str); - } + if (natoms != atom->natoms && comm->me == 0) + error->warning(FLERR,fmt::format("Lost atoms via displace_atoms: " + "original {} current {}", + atom->natoms,natoms)); } /* ---------------------------------------------------------------------- diff --git a/src/domain.cpp b/src/domain.cpp index e1a9744fde..2d6d52c369 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -39,6 +39,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -157,7 +158,7 @@ void Domain::init() std::string mesg = "Must not have multiple fixes change box parameter "; #define CHECK_BOX_FIX_ERROR(par) \ - if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par).c_str()) + if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par)) CHECK_BOX_FIX_ERROR(x); CHECK_BOX_FIX_ERROR(y); @@ -1761,8 +1762,7 @@ void Domain::add_region(int narg, char **arg) if (lmp->suffix_enable) { if (lmp->suffix) { - char estyle[256]; - snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix); + std::string estyle = std::string(arg[1]) + "/" + lmp->suffix; if (region_map->find(estyle) != region_map->end()) { RegionCreator region_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); @@ -1773,8 +1773,7 @@ void Domain::add_region(int narg, char **arg) } if (lmp->suffix2) { - char estyle[256]; - snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix2); + std::string estyle = std::string(arg[1]) + "/" + lmp->suffix2; if (region_map->find(estyle) != region_map->end()) { RegionCreator region_creator = (*region_map)[estyle]; regions[nregion] = region_creator(lmp, narg, arg); @@ -1788,7 +1787,7 @@ void Domain::add_region(int narg, char **arg) if (region_map->find(arg[1]) != region_map->end()) { RegionCreator region_creator = (*region_map)[arg[1]]; regions[nregion] = region_creator(lmp, narg, arg); - } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp).c_str()); + } else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp)); // initialize any region variables via init() // in case region is used between runs, e.g. to print a variable @@ -1935,33 +1934,20 @@ void Domain::set_box(int narg, char **arg) print box info, orthogonal or triclinic ------------------------------------------------------------------------- */ -void Domain::print_box(const char *str) +void Domain::print_box(const std::string &prefix) { if (comm->me == 0) { - if (screen) { - if (triclinic == 0) - fprintf(screen,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n", - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]); - else { - char *format = (char *) - "%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n"; - fprintf(screen,format, - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2], - xy,xz,yz); - } - } - if (logfile) { - if (triclinic == 0) - fprintf(logfile,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n", - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]); - else { - char *format = (char *) - "%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n"; - fprintf(logfile,format, - str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2], - xy,xz,yz); - } + std::string mesg = prefix; + if (triclinic == 0) { + mesg += fmt::format("orthogonal box = ({} {} {}) to ({} {} {})\n", + boxlo[0],boxlo[1],boxlo[2], + boxhi[0],boxhi[1],boxhi[2]); + } else { + mesg += fmt::format("triclinic box = ({} {} {}) to ({} {} {}) " + "with tilt ({} {} {})\n",boxlo[0],boxlo[1], + boxlo[2],boxhi[0],boxhi[1],boxhi[2],xy,xz,yz); } + utils::logmesg(lmp,mesg); } } diff --git a/src/domain.h b/src/domain.h index 0ce31a8b4a..58b935ce01 100644 --- a/src/domain.h +++ b/src/domain.h @@ -131,7 +131,7 @@ class Domain : protected Pointers { int find_region(char *); void set_boundary(int, char **, int); void set_box(int, char **); - void print_box(const char *); + void print_box(const std::string &); void boundary_string(char *); virtual void lamda2x(int); diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 4263b9801f..3dae66248d 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -12,29 +12,25 @@ ------------------------------------------------------------------------- */ #include "dump_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This dump style is no longer available"); -} - /* ---------------------------------------------------------------------- */ DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n"); + return; } + + lmp->error->all(FLERR,"This dump style is no longer available"); } diff --git a/src/error.cpp b/src/error.cpp index 0883387f4d..392624f40b 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -15,10 +15,13 @@ #include #include #include +#include #include "universe.h" #include "output.h" #include "input.h" #include "accelerator_kokkos.h" +#include "utils.h" +#include "fmt/format.h" #if defined(LAMMPS_EXCEPTIONS) #include "update.h" @@ -28,23 +31,19 @@ using namespace LAMMPS_NS; // helper function to truncate a string to a segment starting with "src/"; -static const char *truncpath(const char *path) +static std::string truncpath(const std::string &path) { - if (path) { - int len = strlen(path); - for (int i = len-4; i > 0; --i) { - if (strncmp("src/",path+i,4) == 0) - return path+i; - } - } - return path; + std::size_t found = path.find("src/"); + if (found != std::string::npos) + return path.substr(found); + else return path; } /* ---------------------------------------------------------------------- */ Error::Error(LAMMPS *lmp) : Pointers(lmp) { #ifdef LAMMPS_EXCEPTIONS - last_error_message = NULL; + last_error_message.clear(); last_error_type = ERROR_NONE; #endif } @@ -55,15 +54,14 @@ Error::Error(LAMMPS *lmp) : Pointers(lmp) { no abort, so insure all procs in universe call, else will hang ------------------------------------------------------------------------- */ -void Error::universe_all(const char *file, int line, const char *str) +void Error::universe_all(const std::string &file, int line, const std::string &str) { MPI_Barrier(universe->uworld); - + std::string mesg = fmt::format("ERROR: {} ({}:{})\n", + str,truncpath(file),line); if (universe->me == 0) { - if (universe->uscreen) fprintf(universe->uscreen, - "ERROR: %s (%s:%d)\n",str,truncpath(file),line); - if (universe->ulogfile) fprintf(universe->ulogfile, - "ERROR: %s (%s:%d)\n",str,truncpath(file),line); + if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen); + if (universe->ulogfile) fputs(mesg.c_str(),universe->ulogfile); } if (output) delete output; @@ -80,9 +78,7 @@ void Error::universe_all(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); - throw LAMMPSException(msg); + throw LAMMPSException(mesg); #else if (lmp->kokkos) Kokkos::finalize(); MPI_Finalize(); @@ -95,11 +91,11 @@ void Error::universe_all(const char *file, int line, const char *str) forces abort of entire universe if any proc in universe calls ------------------------------------------------------------------------- */ -void Error::universe_one(const char *file, int line, const char *str) +void Error::universe_one(const std::string &file, int line, const std::string &str) { - if (universe->uscreen) - fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", + universe->me,str,truncpath(file),line); + if (universe->uscreen) fputs(mesg.c_str(),universe->uscreen); #ifdef LAMMPS_EXCEPTIONS @@ -108,9 +104,7 @@ void Error::universe_one(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); - throw LAMMPSAbortException(msg, universe->uworld); + throw LAMMPSAbortException(mesg, universe->uworld); #else MPI_Abort(universe->uworld,1); #endif @@ -121,11 +115,11 @@ void Error::universe_one(const char *file, int line, const char *str) prints a warning message to the screen ------------------------------------------------------------------------- */ -void Error::universe_warn(const char *file, int line, const char *str) +void Error::universe_warn(const std::string &file, int line, const std::string &str) { if (universe->uscreen) - fprintf(universe->uscreen,"WARNING on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + fmt::print(universe->uscreen,"WARNING on proc {}: {} ({}:{})\n", + universe->me,str,truncpath(file),line); } /* ---------------------------------------------------------------------- @@ -135,23 +129,19 @@ void Error::universe_warn(const char *file, int line, const char *str) force MPI_Abort if running in multi-partition mode ------------------------------------------------------------------------- */ -void Error::all(const char *file, int line, const char *str) +void Error::all(const std::string &file, int line, const std::string &str) { MPI_Barrier(world); int me; - const char *lastcmd = (const char*)"(unknown)"; + std::string lastcmd = "(unknown)"; MPI_Comm_rank(world,&me); if (me == 0) { if (input && input->line) lastcmd = input->line; - if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n" - "Last command: %s\n", - str,truncpath(file),line,lastcmd); - if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n" - "Last command: %s\n", - str,truncpath(file),line,lastcmd); + utils::logmesg(lmp,fmt::format("ERROR: {} ({}:{})\nLast command: {}\n", + str,truncpath(file),line,lastcmd)); } #ifdef LAMMPS_EXCEPTIONS @@ -161,8 +151,8 @@ void Error::all(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR: %s (%s:%d)\n", str, truncpath(file), line); + std::string msg = fmt::format("ERROR: {} ({}:{})\n", + str, truncpath(file), line); if (universe->nworlds > 1) { throw LAMMPSAbortException(msg, universe->uworld); @@ -188,24 +178,20 @@ void Error::all(const char *file, int line, const char *str) forces abort of entire world (and universe) if any proc in world calls ------------------------------------------------------------------------- */ -void Error::one(const char *file, int line, const char *str) +void Error::one(const std::string &file, int line, const std::string &str) { int me; - const char *lastcmd = (const char*)"(unknown)"; + std::string lastcmd = "(unknown)"; MPI_Comm_rank(world,&me); if (input && input->line) lastcmd = input->line; - if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n" - "Last command: %s\n", - me,str,truncpath(file),line,lastcmd); - if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n" - "Last command: %s\n", - me,str,truncpath(file),line,lastcmd); + std::string mesg = fmt::format("ERROR on proc {}: {} ({}:{})\n", + me,str,truncpath(file),line,lastcmd); + utils::logmesg(lmp,mesg); if (universe->nworlds > 1) if (universe->uscreen) - fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n", - universe->me,str,truncpath(file),line); + fputs(mesg.c_str(),universe->uscreen); #ifdef LAMMPS_EXCEPTIONS @@ -214,9 +200,7 @@ void Error::one(const char *file, int line, const char *str) if (update) update->whichflag = 0; - char msg[100]; - snprintf(msg, 100, "ERROR on proc %d: %s (%s:%d)\n", me, str, truncpath(file), line); - throw LAMMPSAbortException(msg, world); + throw LAMMPSAbortException(mesg, world); #else if (screen) fflush(screen); if (logfile) fflush(logfile); @@ -229,11 +213,12 @@ void Error::one(const char *file, int line, const char *str) only write to screen if non-NULL on this proc since could be file ------------------------------------------------------------------------- */ -void Error::warning(const char *file, int line, const char *str, int logflag) +void Error::warning(const std::string &file, int line, const std::string &str, int logflag) { - if (screen) fprintf(screen,"WARNING: %s (%s:%d)\n",str,truncpath(file),line); - if (logflag && logfile) fprintf(logfile,"WARNING: %s (%s:%d)\n", - str,truncpath(file),line); + std::string mesg = fmt::format("WARNING: {} ({}:{})\n", + str,truncpath(file),line); + if (screen) fputs(mesg.c_str(),screen); + if (logflag && logfile) fputs(mesg.c_str(),logfile); } /* ---------------------------------------------------------------------- @@ -241,10 +226,12 @@ void Error::warning(const char *file, int line, const char *str, int logflag) write message to screen and logfile (if logflag is set) ------------------------------------------------------------------------- */ -void Error::message(const char *file, int line, const char *str, int logflag) +void Error::message(const std::string &file, int line, const std::string &str, int logflag) { - if (screen) fprintf(screen,"%s (%s:%d)\n",str,truncpath(file),line); - if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,truncpath(file),line); + std::string mesg = fmt::format("{} ({}:{})\n",str,truncpath(file),line); + + if (screen) fputs(mesg.c_str(),screen); + if (logflag && logfile) fputs(mesg.c_str(),logfile); } /* ---------------------------------------------------------------------- @@ -273,7 +260,7 @@ void Error::done(int status) compiled with -DLAMMPS_EXCEPTIONS) ------------------------------------------------------------------------- */ -char * Error::get_last_error() const +std::string Error::get_last_error() const { return last_error_message; } @@ -293,16 +280,9 @@ ErrorType Error::get_last_error_type() const (only used if compiled with -DLAMMPS_EXCEPTIONS) ------------------------------------------------------------------------- */ -void Error::set_last_error(const char * msg, ErrorType type) +void Error::set_last_error(const std::string &msg, ErrorType type) { - delete [] last_error_message; - - if(msg) { - last_error_message = new char[strlen(msg)+1]; - strcpy(last_error_message, msg); - } else { - last_error_message = NULL; - } + last_error_message = msg; last_error_type = type; } #endif diff --git a/src/error.h b/src/error.h index b66fe4a13b..23f7f64cf3 100644 --- a/src/error.h +++ b/src/error.h @@ -15,6 +15,7 @@ #define LMP_ERROR_H #include "pointers.h" +#include #ifdef LAMMPS_EXCEPTIONS #include "exceptions.h" @@ -26,23 +27,23 @@ class Error : protected Pointers { public: Error(class LAMMPS *); - void universe_all(const char *, int, const char *); - void universe_one(const char *, int, const char *); - void universe_warn(const char *, int, const char *); + void universe_all(const std::string &, int, const std::string &); + void universe_one(const std::string &, int, const std::string &); + void universe_warn(const std::string &, int, const std::string &); - void all(const char *, int, const char *); - void one(const char *, int, const char *); - void warning(const char *, int, const char *, int = 1); - void message(const char *, int, const char *, int = 1); + void all(const std::string &, int, const std::string &); + void one(const std::string &, int, const std::string &); + void warning(const std::string &, int, const std::string &, int = 1); + void message(const std::string &, int, const std::string &, int = 1); void done(int = 0); // 1 would be fully backwards compatible #ifdef LAMMPS_EXCEPTIONS - char * get_last_error() const; + std::string get_last_error() const; ErrorType get_last_error_type() const; - void set_last_error(const char * msg, ErrorType type = ERROR_NORMAL); + void set_last_error(const std::string &msg, ErrorType type = ERROR_NORMAL); private: - char * last_error_message; + std::string last_error_message; ErrorType last_error_type; #endif }; diff --git a/src/exceptions.h b/src/exceptions.h index 121991afc5..db17a6526a 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -25,7 +25,7 @@ class LAMMPSException : public std::exception public: std::string message; - LAMMPSException(std::string msg) : message(msg) { + LAMMPSException(const std::string &msg) : message(msg) { } ~LAMMPSException() throw() { @@ -40,7 +40,7 @@ class LAMMPSAbortException : public LAMMPSException { public: MPI_Comm universe; - LAMMPSAbortException(std::string msg, MPI_Comm universe) : + LAMMPSAbortException(const std::string &msg, MPI_Comm universe) : LAMMPSException(msg), universe(universe) { diff --git a/src/fix.cpp b/src/fix.cpp index 8a82e35d94..c15f5638e2 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -80,6 +80,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : maxexchange = 0; maxexchange_dynamic = 0; pre_exchange_migrate = 0; + stores_ids = 0; scalar_flag = vector_flag = array_flag = 0; peratom_flag = local_flag = 0; diff --git a/src/fix.h b/src/fix.h index 558caf23e9..ab8dddf1d9 100644 --- a/src/fix.h +++ b/src/fix.h @@ -64,6 +64,7 @@ class Fix : protected Pointers { int maxexchange; // max # of per-atom values for Comm::exchange() int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically int pre_exchange_migrate; // 1 if fix migrates atoms in pre_exchange() + int stores_ids; // 1 if fix stores atom IDs int scalar_flag; // 0/1 if compute_scalar() function exists int vector_flag; // 0/1 if compute_vector() function exists @@ -137,7 +138,7 @@ class Fix : protected Pointers { virtual void end_of_step() {} virtual void post_run() {} virtual void write_restart(FILE *) {} - virtual void write_restart_file(char *) {} + virtual void write_restart_file(const char *) {} virtual void restart(char *) {} virtual void grow_arrays(int) {} @@ -241,17 +242,6 @@ class Fix : protected Pointers { void v_tally(int, int *, double, double *); void v_tally(int, double *); void v_tally(int, int, double); - - // union data struct for packing 32-bit and 64-bit ints into double bufs - // see atom_vec.h for documentation - - union ubuf { - double d; - int64_t i; - ubuf(double arg) : d(arg) {} - ubuf(int64_t arg) : i(arg) {} - ubuf(int arg) : i(arg) {} - }; }; namespace FixConst { diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 0ebdddb9df..2987783b2a 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -27,6 +27,8 @@ #include "variable.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -223,11 +225,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/chunk file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/chunk file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 0a8a4cd17f..2231611d1e 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -30,6 +30,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -148,11 +150,9 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/correlate file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/correlate file {}:"" {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 1a292bf8d2..d0bedba34a 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -25,6 +25,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -963,11 +965,9 @@ void FixAveHisto::options(int iarg, int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/histo file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/histo file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"kind") == 0) { diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 9b8dd13f05..84c5c04f11 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -28,6 +28,8 @@ #include "variable.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -1043,11 +1045,9 @@ void FixAveTime::options(int iarg, int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix ave/time file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix ave/time file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index 855869a574..f7012e5565 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -120,7 +120,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) : "calculate a global scalar or vector"); if (pvindex && pvindex > f->size_vector) error->all(FLERR,"Fix controller fix vector is accessed out-of-range"); - } else if (pvwhich == FIX) { + } else if (pvwhich == VARIABLE) { int ivariable = input->variable->find(pvID); if (ivariable < 0) error->all(FLERR,"Variable name for fix controller does not exist"); diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index 0c212668b3..c6313bd872 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -12,39 +12,37 @@ ------------------------------------------------------------------------- */ #include "fix_deprecated.h" -#include +#include #include "comm.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; -static void writemsg(LAMMPS *lmp, const char *msg, int abend=1) -{ - if (lmp->comm->me == 0) { - if (lmp->screen) fputs(msg,lmp->screen); - if (lmp->logfile) fputs(msg,lmp->logfile); - } - if (abend) - lmp->error->all(FLERR,"This fix style is no longer available"); -} - /* ---------------------------------------------------------------------- */ FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (strcmp(style,"DEPRECATED") == 0) { - writemsg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n",0); + std::string my_style = style; - } else if (strncmp(style,"ave/spatial",11) == 0) { - writemsg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere' have " - "been replaced\nby the more general fix ave/chunk and compute " - "chunk/atom commands.\nAll ave/spatial and ave/spatial/sphere " - "functionality is available in these\nnew commands. These " - "ave/spatial keywords & options are part of fix ave/chunk:\n" - " Nevery, Nrepeat, Nfreq, input values, norm, ave, file, " - "overwrite, title123\nThese ave/spatial keywords & options for " - "binning are part of compute chunk/atom:\n dim, origin, delta," - " region, bound, discard, units\n\n"); + if (my_style == "DEPRECATED") { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n"); + return; + } else if (utils::strmatch(my_style,"^ave/spatial")) { + if (lmp->comm->me == 0) + utils::logmesg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere'" + " have been replaced\nby the more general fix ave/chunk " + "and compute chunk/atom commands.\nAll ave/spatial and " + "ave/spatial/sphere functionality is available in these" + "\nnew commands. These ave/spatial keywords & options are" + " part of fix ave/chunk:\n Nevery, Nrepeat, Nfreq, input" + " values, norm, ave, file, overwrite, title123\nThese " + "ave/spatial keywords & options for binning are part of " + "compute chunk/atom:\n dim, origin, delta, region, " + "bound, discard, units\n\n"); } + + lmp->error->all(FLERR,"This fix style is no longer available"); } diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index 3edd24e9af..7dd8c08204 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -19,6 +19,7 @@ #include "modify.h" #include "respa.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -76,11 +77,9 @@ void FixEnforce2D::init() if (modify->fix[i]->enforce2d_flag) { if (myindex < 0) flist[nfixlist++] = modify->fix[i]; - else { - char msg[256]; - snprintf(msg,256,"Fix enforce2d must be defined after fix %s",modify->fix[i]->style); - error->all(FLERR,msg); - } + else + error->all(FLERR,fmt::format("Fix enforce2d must be defined after fix {}", + modify->fix[i]->style)); } if (modify->fix[i] == this) myindex = i; } diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp old mode 100644 new mode 100755 index 339407f6d5..014a2b8855 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -39,6 +39,7 @@ using namespace FixConst; #define DELTAFLIP 0.1 #define TILTMAX 1.5 +#define EPSILON 1.0e-6 enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; @@ -83,6 +84,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : flipflag = 1; dipole_flag = 0; dlm_flag = 0; + p_temp_flag = 0; tcomputeflag = 0; pcomputeflag = 0; @@ -259,6 +261,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : drag = force->numeric(FLERR,arg[iarg+1]); if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); iarg += 2; + } else if (strcmp(arg[iarg],"ptemp") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + p_temp = force->numeric(FLERR,arg[iarg+1]); + p_temp_flag = 1; + if (p_temp <= 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); + iarg += 2; } else if (strcmp(arg[iarg],"dilate") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (strcmp(arg[iarg+1],"all") == 0) allremap = 1; @@ -466,6 +474,10 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : (p_flag[5] && p_period[5] <= 0.0)) error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); + // check that ptemp is not defined with a thermostat + if (tstat_flag && p_temp_flag) + error->all(FLERR,"Thermostat in fix nvt/npt/nph is incompatible with ptemp command"); + // set pstat_flag and box change and restart_pbc variables pre_exchange_flag = 0; @@ -760,16 +772,19 @@ void FixNH::setup(int /*vflag*/) } else if (pstat_flag) { // t0 = reference temperature for masses + // set equal to either ptemp or the current temperature // cannot be done in init() b/c temperature cannot be called there // is b/c Modify::init() inits computes after fixes due to dof dependence - // guesstimate a unit-dependent t0 if actual T = 0.0 + // error if T less than 1e-6 // if it was read in from a restart file, leave it be if (t0 == 0.0) { - t0 = temperature->compute_scalar(); - if (t0 == 0.0) { - if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0; - else t0 = 300.0; + if(p_temp_flag) { + t0 = p_temp; + } else { + t0 = temperature->compute_scalar(); + if(t0 < EPSILON) + error->all(FLERR, "Current temperature too close to zero, consider using ptemp setting"); } } t_target = t0; diff --git a/src/fix_nh.h b/src/fix_nh.h old mode 100644 new mode 100755 index 807ea2a71f..624b0c8bb4 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -71,6 +71,9 @@ class FixNH : public Fix { char *id_dilate; // group name to dilate class Irregular *irregular; // for migrating atoms after box flips + double p_temp; // target temperature for barostat + int p_temp_flag; + int nlevels_respa; double *step_respa; @@ -226,6 +229,10 @@ E: Fix nvt/npt/nph damping parameters must be > 0.0 Self-explanatory. +E: Thermostat in fix nvt/npt/nph is incompatible with ptemp command + +Self-explanatory. + E: Cannot use fix npt and fix deform on same component of stress tensor This would be changing the same box dimension twice. @@ -238,6 +245,10 @@ E: Pressure ID for fix npt/nph does not exist Self-explanatory. +E: Current temperature too close to zero, consider using ptemp setting + +The current temperature is close to zero and may cause numerical instability. The user may want to specify a different target temperature using the ptemp setting. + E: Non-numeric pressure - simulation unstable UNDOCUMENTED diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 54a706d24b..8a988c8dac 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -21,6 +21,8 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -65,11 +67,9 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) : if (me == 0) { if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); else fp = fopen(arg[iarg+1],"a"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix print file %s",arg[iarg+1]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix print file {}: {}", + arg[iarg+1], utils::getsyserror())); } iarg += 2; } else if (strcmp(arg[iarg],"screen") == 0) { diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 555114e4f9..f1262f88c7 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -18,6 +18,8 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -217,14 +219,11 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); *next = '\0'; - int nwords = atom->count_words(buf); + int nwords = utils::trim_and_count_words(buf); *next = '\n'; - if (nwords != nvalue+1) { - char str[128]; - snprintf(str,128,"Incorrect %s format in data file",keyword); - error->all(FLERR,str); - } + if (nwords != nvalue+1) + error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); char **values = new char*[nwords]; @@ -238,28 +237,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, next = strchr(buf,'\n'); values[0] = strtok(buf," \t\n\r\f"); - if (values[0] == NULL) { - char str[128]; - snprintf(str,128,"Too few lines in %s section of data file",keyword); - error->one(FLERR,str); - } + if (values[0] == NULL) + error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword)); + int format_ok = 1; for (j = 1; j < nwords; j++) { values[j] = strtok(NULL," \t\n\r\f"); if (values[j] == NULL) format_ok = 0; } - if (!format_ok) { - char str[128]; - snprintf(str,128,"Incorrect %s format in data file",keyword); - error->all(FLERR,str); - } + if (!format_ok) + error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); itag = ATOTAGINT(values[0]) + id_offset; - if (itag <= 0 || itag > map_tag_max) { - char str[128]; - snprintf(str,128,"Invalid atom ID in %s section of data file",keyword); - error->one(FLERR,str); - } + if (itag <= 0 || itag > map_tag_max) + error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of " + "data file",itag, keyword)); // assign words in line to per-atom vectors diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 2214cbe80c..07ff7dc13c 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -29,6 +29,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -82,8 +83,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"bond") == 0) { if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = BOND; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); @@ -97,8 +98,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"lbound") == 0) { if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = LBOUND; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]); deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); @@ -112,9 +113,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = ANGLE; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); - ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); + ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]); target[nrestrain] = force->numeric(FLERR,arg[iarg+6]); @@ -124,10 +125,10 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command"); rstyle[nrestrain] = DIHEDRAL; mult[nrestrain] = 1; - ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]); - ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]); - ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]); - ids[nrestrain][3] = force->inumeric(FLERR,arg[iarg+4]); + ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]); + ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]); + ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]); + ids[nrestrain][3] = force->tnumeric(FLERR,arg[iarg+4]); kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]); kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]); target[nrestrain] = force->numeric(FLERR,arg[iarg+7]); @@ -271,24 +272,16 @@ void FixRestrain::restrain_bond(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}", ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; - if (i1 == -1 || i2 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}", ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } delx = x[i1][0] - x[i2][0]; @@ -352,24 +345,16 @@ void FixRestrain::restrain_lbound(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return; - if (i1 == -1 || i2 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT, - ids[m][0],ids[m][1], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + comm->me,update->ntimestep)); } delx = x[i1][0] - x[i2][0]; @@ -442,27 +427,17 @@ void FixRestrain::restrain_angle(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1 || i3 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i3 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],comm->me,update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && (i3 == -1 || i3 >= nlocal)) return; - if (i1 == -1 || i2 == -1 || i3 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1 || i3 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],comm->me,update->ntimestep)); } // 1st bond @@ -572,27 +547,19 @@ void FixRestrain::restrain_dihedral(int m) if (newton_bond) { if (i2 == -1 || i2 >= nlocal) return; - if (i1 == -1 || i3 == -1 || i4 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2],ids[m][3], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i3 == -1 || i4 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],ids[m][3],comm->me, + update->ntimestep)); } else { if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) && (i3 == -1 || i3 >= nlocal) && (i4 == -1 || i3 >= nlocal)) return; - if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) { - char str[128]; - sprintf(str, - "Restrain atoms %d %d %d %d missing on proc %d at step " - BIGINT_FORMAT, - ids[m][0],ids[m][1],ids[m][2],ids[m][3], - comm->me,update->ntimestep); - error->one(FLERR,str); - } + if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) + error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on " + "proc {} at step {}",ids[m][0],ids[m][1], + ids[m][2],ids[m][3],comm->me, + update->ntimestep)); } // 1st bond @@ -648,21 +615,18 @@ void FixRestrain::restrain_dihedral(int m) int me; MPI_Comm_rank(world,&me); if (screen) { - char str[128]; - sprintf(str,"Restrain problem: %d " BIGINT_FORMAT " " - TAGINT_FORMAT " " TAGINT_FORMAT " " - TAGINT_FORMAT " " TAGINT_FORMAT, - me,update->ntimestep, - atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); + std::string str = fmt::format("Restrain problem: {} {} {} {} {} {}", + me,update->ntimestep,atom->tag[i1], + atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str); - fprintf(screen," 1st atom: %d %g %g %g\n", - me,x[i1][0],x[i1][1],x[i1][2]); - fprintf(screen," 2nd atom: %d %g %g %g\n", - me,x[i2][0],x[i2][1],x[i2][2]); - fprintf(screen," 3rd atom: %d %g %g %g\n", - me,x[i3][0],x[i3][1],x[i3][2]); - fprintf(screen," 4th atom: %d %g %g %g\n", - me,x[i4][0],x[i4][1],x[i4][2]); + fmt::print(screen," 1st atom: {} {} {} {}\n" + " 2nd atom: {} {} {} {}\n" + " 3rd atom: {} {} {} {}\n" + " 4th atom: {} {} {} {}\n", + comm->me,x[i1][0],x[i1][1],x[i1][2], + comm->me,x[i2][0],x[i2][1],x[i2][2], + comm->me,x[i3][0],x[i3][1],x[i3][2], + comm->me,x[i4][0],x[i4][1],x[i4][2]); } } diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 3497b7daf5..fa78f676e3 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -43,7 +43,7 @@ class FixRestrain : public Fix { int nrestrain,maxrestrain; int *rstyle; int *mult; - int **ids; + tagint **ids; double *kstart,*kstop,*deqstart,*deqstop,*target; double *cos_target,*sin_target; double energy,energy_all; diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 604660e7c4..5db7bacbc6 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -30,6 +30,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -73,11 +74,9 @@ nfileevery(0), fp(NULL), xf(NULL), xold(NULL) if (narg != 7) error->all(FLERR,"Illegal fix tmd command"); if (me == 0) { fp = fopen(arg[6],"w"); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix tmd file %s",arg[6]); - error->one(FLERR,str); - } + if (fp == NULL) + error->one(FLERR,fmt::format("Cannot open fix tmd file {}: {}", + arg[6], utils::getsyserror())); fprintf(fp,"%s %s\n","# Step rho_target rho_old gamma_back", "gamma_forward lambda work_lambda work_analytical"); } @@ -447,12 +446,12 @@ void FixTMD::readfile(char *file) zprd = hi - lo; bufptr = next + 1; continue; - } else if (atom->count_words(bufptr) == 4) { + } else if (utils::trim_and_count_words(bufptr) == 4) { if (xprd >= 0.0 || yprd >= 0.0 || zprd >= 0.0) error->all(FLERR,"Incorrect format in TMD target file"); imageflag = 0; firstline = 0; - } else if (atom->count_words(bufptr) == 7) { + } else if (utils::trim_and_count_words(bufptr) == 7) { if (xprd < 0.0 || yprd < 0.0 || zprd < 0.0) error->all(FLERR,"Incorrect format in TMD target file"); imageflag = 1; diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h new file mode 100644 index 0000000000..421d464ad8 --- /dev/null +++ b/src/fmt/chrono.h @@ -0,0 +1,1119 @@ +// Formatting library for C++ - chrono support +// +// Copyright (c) 2012 - present, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_CHRONO_H_ +#define FMT_CHRONO_H_ + +#include +#include +#include +#include + +#include "format.h" +#include "locale.h" + +FMT_BEGIN_NAMESPACE + +// Enable safe chrono durations, unless explicitly disabled. +#ifndef FMT_SAFE_DURATION_CAST +# define FMT_SAFE_DURATION_CAST 1 +#endif +#if FMT_SAFE_DURATION_CAST + +// For conversion between std::chrono::durations without undefined +// behaviour or erroneous results. +// This is a stripped down version of duration_cast, for inclusion in fmt. +// See https://github.com/pauldreik/safe_duration_cast +// +// Copyright Paul Dreik 2019 +namespace safe_duration_cast { + +template ::value && + std::numeric_limits::is_signed == + std::numeric_limits::is_signed)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + using F = std::numeric_limits; + using T = std::numeric_limits; + static_assert(F::is_integer, "From must be integral"); + static_assert(T::is_integer, "To must be integral"); + + // A and B are both signed, or both unsigned. + if (F::digits <= T::digits) { + // From fits in To without any problem. + } else { + // From does not always fit in To, resort to a dynamic check. + if (from < T::min() || from > T::max()) { + // outside range. + ec = 1; + return {}; + } + } + return static_cast(from); +} + +/** + * converts From to To, without loss. If the dynamic value of from + * can't be converted to To without loss, ec is set. + */ +template ::value && + std::numeric_limits::is_signed != + std::numeric_limits::is_signed)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + using F = std::numeric_limits; + using T = std::numeric_limits; + static_assert(F::is_integer, "From must be integral"); + static_assert(T::is_integer, "To must be integral"); + + if (F::is_signed && !T::is_signed) { + // From may be negative, not allowed! + if (fmt::internal::is_negative(from)) { + ec = 1; + return {}; + } + + // From is positive. Can it always fit in To? + if (F::digits <= T::digits) { + // yes, From always fits in To. + } else { + // from may not fit in To, we have to do a dynamic check + if (from > static_cast(T::max())) { + ec = 1; + return {}; + } + } + } + + if (!F::is_signed && T::is_signed) { + // can from be held in To? + if (F::digits < T::digits) { + // yes, From always fits in To. + } else { + // from may not fit in To, we have to do a dynamic check + if (from > static_cast(T::max())) { + // outside range. + ec = 1; + return {}; + } + } + } + + // reaching here means all is ok for lossless conversion. + return static_cast(from); + +} // function + +template ::value)> +FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { + ec = 0; + return from; +} // function + +// clang-format off +/** + * converts From to To if possible, otherwise ec is set. + * + * input | output + * ---------------------------------|--------------- + * NaN | NaN + * Inf | Inf + * normal, fits in output | converted (possibly lossy) + * normal, does not fit in output | ec is set + * subnormal | best effort + * -Inf | -Inf + */ +// clang-format on +template ::value)> +FMT_CONSTEXPR To safe_float_conversion(const From from, int& ec) { + ec = 0; + using T = std::numeric_limits; + static_assert(std::is_floating_point::value, "From must be floating"); + static_assert(std::is_floating_point::value, "To must be floating"); + + // catch the only happy case + if (std::isfinite(from)) { + if (from >= T::lowest() && from <= T::max()) { + return static_cast(from); + } + // not within range. + ec = 1; + return {}; + } + + // nan and inf will be preserved + return static_cast(from); +} // function + +template ::value)> +FMT_CONSTEXPR To safe_float_conversion(const From from, int& ec) { + ec = 0; + static_assert(std::is_floating_point::value, "From must be floating"); + return from; +} + +/** + * safe duration cast between integral durations + */ +template ::value), + FMT_ENABLE_IF(std::is_integral::value)> +To safe_duration_cast(std::chrono::duration from, + int& ec) { + using From = std::chrono::duration; + ec = 0; + // the basic idea is that we need to convert from count() in the from type + // to count() in the To type, by multiplying it with this: + struct Factor + : std::ratio_divide {}; + + static_assert(Factor::num > 0, "num must be positive"); + static_assert(Factor::den > 0, "den must be positive"); + + // the conversion is like this: multiply from.count() with Factor::num + // /Factor::den and convert it to To::rep, all this without + // overflow/underflow. let's start by finding a suitable type that can hold + // both To, From and Factor::num + using IntermediateRep = + typename std::common_type::type; + + // safe conversion to IntermediateRep + IntermediateRep count = + lossless_integral_conversion(from.count(), ec); + if (ec) { + return {}; + } + // multiply with Factor::num without overflow or underflow + if (Factor::num != 1) { + const auto max1 = internal::max_value() / Factor::num; + if (count > max1) { + ec = 1; + return {}; + } + const auto min1 = std::numeric_limits::min() / Factor::num; + if (count < min1) { + ec = 1; + return {}; + } + count *= Factor::num; + } + + // this can't go wrong, right? den>0 is checked earlier. + if (Factor::den != 1) { + count /= Factor::den; + } + // convert to the to type, safely + using ToRep = typename To::rep; + const ToRep tocount = lossless_integral_conversion(count, ec); + if (ec) { + return {}; + } + return To{tocount}; +} + +/** + * safe duration_cast between floating point durations + */ +template ::value), + FMT_ENABLE_IF(std::is_floating_point::value)> +To safe_duration_cast(std::chrono::duration from, + int& ec) { + using From = std::chrono::duration; + ec = 0; + if (std::isnan(from.count())) { + // nan in, gives nan out. easy. + return To{std::numeric_limits::quiet_NaN()}; + } + // maybe we should also check if from is denormal, and decide what to do about + // it. + + // +-inf should be preserved. + if (std::isinf(from.count())) { + return To{from.count()}; + } + + // the basic idea is that we need to convert from count() in the from type + // to count() in the To type, by multiplying it with this: + struct Factor + : std::ratio_divide {}; + + static_assert(Factor::num > 0, "num must be positive"); + static_assert(Factor::den > 0, "den must be positive"); + + // the conversion is like this: multiply from.count() with Factor::num + // /Factor::den and convert it to To::rep, all this without + // overflow/underflow. let's start by finding a suitable type that can hold + // both To, From and Factor::num + using IntermediateRep = + typename std::common_type::type; + + // force conversion of From::rep -> IntermediateRep to be safe, + // even if it will never happen be narrowing in this context. + IntermediateRep count = + safe_float_conversion(from.count(), ec); + if (ec) { + return {}; + } + + // multiply with Factor::num without overflow or underflow + if (Factor::num != 1) { + constexpr auto max1 = internal::max_value() / + static_cast(Factor::num); + if (count > max1) { + ec = 1; + return {}; + } + constexpr auto min1 = std::numeric_limits::lowest() / + static_cast(Factor::num); + if (count < min1) { + ec = 1; + return {}; + } + count *= static_cast(Factor::num); + } + + // this can't go wrong, right? den>0 is checked earlier. + if (Factor::den != 1) { + using common_t = typename std::common_type::type; + count /= static_cast(Factor::den); + } + + // convert to the to type, safely + using ToRep = typename To::rep; + + const ToRep tocount = safe_float_conversion(count, ec); + if (ec) { + return {}; + } + return To{tocount}; +} +} // namespace safe_duration_cast +#endif + +// Prevents expansion of a preceding token as a function-style macro. +// Usage: f FMT_NOMACRO() +#define FMT_NOMACRO + +namespace internal { +inline null<> localtime_r FMT_NOMACRO(...) { return null<>(); } +inline null<> localtime_s(...) { return null<>(); } +inline null<> gmtime_r(...) { return null<>(); } +inline null<> gmtime_s(...) { return null<>(); } +} // namespace internal + +// Thread-safe replacement for std::localtime +inline std::tm localtime(std::time_t time) { + struct dispatcher { + std::time_t time_; + std::tm tm_; + + dispatcher(std::time_t t) : time_(t) {} + + bool run() { + using namespace fmt::internal; + return handle(localtime_r(&time_, &tm_)); + } + + bool handle(std::tm* tm) { return tm != nullptr; } + + bool handle(internal::null<>) { + using namespace fmt::internal; + return fallback(localtime_s(&tm_, &time_)); + } + + bool fallback(int res) { return res == 0; } + +#if !FMT_MSC_VER + bool fallback(internal::null<>) { + using namespace fmt::internal; + std::tm* tm = std::localtime(&time_); + if (tm) tm_ = *tm; + return tm != nullptr; + } +#endif + }; + dispatcher lt(time); + // Too big time values may be unsupported. + if (!lt.run()) FMT_THROW(format_error("time_t value out of range")); + return lt.tm_; +} + +// Thread-safe replacement for std::gmtime +inline std::tm gmtime(std::time_t time) { + struct dispatcher { + std::time_t time_; + std::tm tm_; + + dispatcher(std::time_t t) : time_(t) {} + + bool run() { + using namespace fmt::internal; + return handle(gmtime_r(&time_, &tm_)); + } + + bool handle(std::tm* tm) { return tm != nullptr; } + + bool handle(internal::null<>) { + using namespace fmt::internal; + return fallback(gmtime_s(&tm_, &time_)); + } + + bool fallback(int res) { return res == 0; } + +#if !FMT_MSC_VER + bool fallback(internal::null<>) { + std::tm* tm = std::gmtime(&time_); + if (tm) tm_ = *tm; + return tm != nullptr; + } +#endif + }; + dispatcher gt(time); + // Too big time values may be unsupported. + if (!gt.run()) FMT_THROW(format_error("time_t value out of range")); + return gt.tm_; +} + +namespace internal { +inline std::size_t strftime(char* str, std::size_t count, const char* format, + const std::tm* time) { + return std::strftime(str, count, format, time); +} + +inline std::size_t strftime(wchar_t* str, std::size_t count, + const wchar_t* format, const std::tm* time) { + return std::wcsftime(str, count, format, time); +} +} // namespace internal + +template struct formatter { + template + auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + auto it = ctx.begin(); + if (it != ctx.end() && *it == ':') ++it; + auto end = it; + while (end != ctx.end() && *end != '}') ++end; + tm_format.reserve(internal::to_unsigned(end - it + 1)); + tm_format.append(it, end); + tm_format.push_back('\0'); + return end; + } + + template + auto format(const std::tm& tm, FormatContext& ctx) -> decltype(ctx.out()) { + basic_memory_buffer buf; + std::size_t start = buf.size(); + for (;;) { + std::size_t size = buf.capacity() - start; + std::size_t count = + internal::strftime(&buf[start], size, &tm_format[0], &tm); + if (count != 0) { + buf.resize(start + count); + break; + } + if (size >= tm_format.size() * 256) { + // If the buffer is 256 times larger than the format string, assume + // that `strftime` gives an empty result. There doesn't seem to be a + // better way to distinguish the two cases: + // https://github.com/fmtlib/fmt/issues/367 + break; + } + const std::size_t MIN_GROWTH = 10; + buf.reserve(buf.capacity() + (size > MIN_GROWTH ? size : MIN_GROWTH)); + } + return std::copy(buf.begin(), buf.end(), ctx.out()); + } + + basic_memory_buffer tm_format; +}; + +namespace internal { +template FMT_CONSTEXPR const char* get_units() { + return nullptr; +} +template <> FMT_CONSTEXPR const char* get_units() { return "as"; } +template <> FMT_CONSTEXPR const char* get_units() { return "fs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ps"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ns"; } +template <> FMT_CONSTEXPR const char* get_units() { return "µs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ms"; } +template <> FMT_CONSTEXPR const char* get_units() { return "cs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ds"; } +template <> FMT_CONSTEXPR const char* get_units>() { return "s"; } +template <> FMT_CONSTEXPR const char* get_units() { return "das"; } +template <> FMT_CONSTEXPR const char* get_units() { return "hs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "ks"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ms"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Gs"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ts"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Ps"; } +template <> FMT_CONSTEXPR const char* get_units() { return "Es"; } +template <> FMT_CONSTEXPR const char* get_units>() { + return "m"; +} +template <> FMT_CONSTEXPR const char* get_units>() { + return "h"; +} + +enum class numeric_system { + standard, + // Alternative numeric system, e.g. 十二 instead of 12 in ja_JP locale. + alternative +}; + +// Parses a put_time-like format string and invokes handler actions. +template +FMT_CONSTEXPR const Char* parse_chrono_format(const Char* begin, + const Char* end, + Handler&& handler) { + auto ptr = begin; + while (ptr != end) { + auto c = *ptr; + if (c == '}') break; + if (c != '%') { + ++ptr; + continue; + } + if (begin != ptr) handler.on_text(begin, ptr); + ++ptr; // consume '%' + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case '%': + handler.on_text(ptr - 1, ptr); + break; + case 'n': { + const Char newline[] = {'\n'}; + handler.on_text(newline, newline + 1); + break; + } + case 't': { + const Char tab[] = {'\t'}; + handler.on_text(tab, tab + 1); + break; + } + // Day of the week: + case 'a': + handler.on_abbr_weekday(); + break; + case 'A': + handler.on_full_weekday(); + break; + case 'w': + handler.on_dec0_weekday(numeric_system::standard); + break; + case 'u': + handler.on_dec1_weekday(numeric_system::standard); + break; + // Month: + case 'b': + handler.on_abbr_month(); + break; + case 'B': + handler.on_full_month(); + break; + // Hour, minute, second: + case 'H': + handler.on_24_hour(numeric_system::standard); + break; + case 'I': + handler.on_12_hour(numeric_system::standard); + break; + case 'M': + handler.on_minute(numeric_system::standard); + break; + case 'S': + handler.on_second(numeric_system::standard); + break; + // Other: + case 'c': + handler.on_datetime(numeric_system::standard); + break; + case 'x': + handler.on_loc_date(numeric_system::standard); + break; + case 'X': + handler.on_loc_time(numeric_system::standard); + break; + case 'D': + handler.on_us_date(); + break; + case 'F': + handler.on_iso_date(); + break; + case 'r': + handler.on_12_hour_time(); + break; + case 'R': + handler.on_24_hour_time(); + break; + case 'T': + handler.on_iso_time(); + break; + case 'p': + handler.on_am_pm(); + break; + case 'Q': + handler.on_duration_value(); + break; + case 'q': + handler.on_duration_unit(); + break; + case 'z': + handler.on_utc_offset(); + break; + case 'Z': + handler.on_tz_name(); + break; + // Alternative representation: + case 'E': { + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case 'c': + handler.on_datetime(numeric_system::alternative); + break; + case 'x': + handler.on_loc_date(numeric_system::alternative); + break; + case 'X': + handler.on_loc_time(numeric_system::alternative); + break; + default: + FMT_THROW(format_error("invalid format")); + } + break; + } + case 'O': + if (ptr == end) FMT_THROW(format_error("invalid format")); + c = *ptr++; + switch (c) { + case 'w': + handler.on_dec0_weekday(numeric_system::alternative); + break; + case 'u': + handler.on_dec1_weekday(numeric_system::alternative); + break; + case 'H': + handler.on_24_hour(numeric_system::alternative); + break; + case 'I': + handler.on_12_hour(numeric_system::alternative); + break; + case 'M': + handler.on_minute(numeric_system::alternative); + break; + case 'S': + handler.on_second(numeric_system::alternative); + break; + default: + FMT_THROW(format_error("invalid format")); + } + break; + default: + FMT_THROW(format_error("invalid format")); + } + begin = ptr; + } + if (begin != ptr) handler.on_text(begin, ptr); + return ptr; +} + +struct chrono_format_checker { + FMT_NORETURN void report_no_date() { FMT_THROW(format_error("no date")); } + + template void on_text(const Char*, const Char*) {} + FMT_NORETURN void on_abbr_weekday() { report_no_date(); } + FMT_NORETURN void on_full_weekday() { report_no_date(); } + FMT_NORETURN void on_dec0_weekday(numeric_system) { report_no_date(); } + FMT_NORETURN void on_dec1_weekday(numeric_system) { report_no_date(); } + FMT_NORETURN void on_abbr_month() { report_no_date(); } + FMT_NORETURN void on_full_month() { report_no_date(); } + void on_24_hour(numeric_system) {} + void on_12_hour(numeric_system) {} + void on_minute(numeric_system) {} + void on_second(numeric_system) {} + FMT_NORETURN void on_datetime(numeric_system) { report_no_date(); } + FMT_NORETURN void on_loc_date(numeric_system) { report_no_date(); } + FMT_NORETURN void on_loc_time(numeric_system) { report_no_date(); } + FMT_NORETURN void on_us_date() { report_no_date(); } + FMT_NORETURN void on_iso_date() { report_no_date(); } + void on_12_hour_time() {} + void on_24_hour_time() {} + void on_iso_time() {} + void on_am_pm() {} + void on_duration_value() {} + void on_duration_unit() {} + FMT_NORETURN void on_utc_offset() { report_no_date(); } + FMT_NORETURN void on_tz_name() { report_no_date(); } +}; + +template ::value)> +inline bool isnan(T) { + return false; +} +template ::value)> +inline bool isnan(T value) { + return std::isnan(value); +} + +template ::value)> +inline bool isfinite(T) { + return true; +} +template ::value)> +inline bool isfinite(T value) { + return std::isfinite(value); +} + +// Converts value to int and checks that it's in the range [0, upper). +template ::value)> +inline int to_nonnegative_int(T value, int upper) { + FMT_ASSERT(value >= 0 && value <= upper, "invalid value"); + (void)upper; + return static_cast(value); +} +template ::value)> +inline int to_nonnegative_int(T value, int upper) { + FMT_ASSERT( + std::isnan(value) || (value >= 0 && value <= static_cast(upper)), + "invalid value"); + (void)upper; + return static_cast(value); +} + +template ::value)> +inline T mod(T x, int y) { + return x % static_cast(y); +} +template ::value)> +inline T mod(T x, int y) { + return std::fmod(x, static_cast(y)); +} + +// If T is an integral type, maps T to its unsigned counterpart, otherwise +// leaves it unchanged (unlike std::make_unsigned). +template ::value> +struct make_unsigned_or_unchanged { + using type = T; +}; + +template struct make_unsigned_or_unchanged { + using type = typename std::make_unsigned::type; +}; + +#if FMT_SAFE_DURATION_CAST +// throwing version of safe_duration_cast +template +To fmt_safe_duration_cast(std::chrono::duration from) { + int ec; + To to = safe_duration_cast::safe_duration_cast(from, ec); + if (ec) FMT_THROW(format_error("cannot format duration")); + return to; +} +#endif + +template ::value)> +inline std::chrono::duration get_milliseconds( + std::chrono::duration d) { + // this may overflow and/or the result may not fit in the + // target type. +#if FMT_SAFE_DURATION_CAST + using CommonSecondsType = + typename std::common_type::type; + const auto d_as_common = fmt_safe_duration_cast(d); + const auto d_as_whole_seconds = + fmt_safe_duration_cast(d_as_common); + // this conversion should be nonproblematic + const auto diff = d_as_common - d_as_whole_seconds; + const auto ms = + fmt_safe_duration_cast>(diff); + return ms; +#else + auto s = std::chrono::duration_cast(d); + return std::chrono::duration_cast(d - s); +#endif +} + +template ::value)> +inline std::chrono::duration get_milliseconds( + std::chrono::duration d) { + using common_type = typename std::common_type::type; + auto ms = mod(d.count() * static_cast(Period::num) / + static_cast(Period::den) * 1000, + 1000); + return std::chrono::duration(static_cast(ms)); +} + +template +OutputIt format_duration_value(OutputIt out, Rep val, int precision) { + const Char pr_f[] = {'{', ':', '.', '{', '}', 'f', '}', 0}; + if (precision >= 0) return format_to(out, pr_f, val, precision); + const Char fp_f[] = {'{', ':', 'g', '}', 0}; + const Char format[] = {'{', '}', 0}; + return format_to(out, std::is_floating_point::value ? fp_f : format, + val); +} + +template +OutputIt format_duration_unit(OutputIt out) { + if (const char* unit = get_units()) { + string_view s(unit); + if (const_check(std::is_same())) { + utf8_to_utf16 u(s); + return std::copy(u.c_str(), u.c_str() + u.size(), out); + } + return std::copy(s.begin(), s.end(), out); + } + const Char num_f[] = {'[', '{', '}', ']', 's', 0}; + if (Period::den == 1) return format_to(out, num_f, Period::num); + const Char num_def_f[] = {'[', '{', '}', '/', '{', '}', ']', 's', 0}; + return format_to(out, num_def_f, Period::num, Period::den); +} + +template +struct chrono_formatter { + FormatContext& context; + OutputIt out; + int precision; + // rep is unsigned to avoid overflow. + using rep = + conditional_t::value && sizeof(Rep) < sizeof(int), + unsigned, typename make_unsigned_or_unchanged::type>; + rep val; + using seconds = std::chrono::duration; + seconds s; + using milliseconds = std::chrono::duration; + bool negative; + + using char_type = typename FormatContext::char_type; + + explicit chrono_formatter(FormatContext& ctx, OutputIt o, + std::chrono::duration d) + : context(ctx), + out(o), + val(static_cast(d.count())), + negative(false) { + if (d.count() < 0) { + val = 0 - val; + negative = true; + } + + // this may overflow and/or the result may not fit in the + // target type. +#if FMT_SAFE_DURATION_CAST + // might need checked conversion (rep!=Rep) + auto tmpval = std::chrono::duration(val); + s = fmt_safe_duration_cast(tmpval); +#else + s = std::chrono::duration_cast( + std::chrono::duration(val)); +#endif + } + + // returns true if nan or inf, writes to out. + bool handle_nan_inf() { + if (isfinite(val)) { + return false; + } + if (isnan(val)) { + write_nan(); + return true; + } + // must be +-inf + if (val > 0) { + write_pinf(); + } else { + write_ninf(); + } + return true; + } + + Rep hour() const { return static_cast(mod((s.count() / 3600), 24)); } + + Rep hour12() const { + Rep hour = static_cast(mod((s.count() / 3600), 12)); + return hour <= 0 ? 12 : hour; + } + + Rep minute() const { return static_cast(mod((s.count() / 60), 60)); } + Rep second() const { return static_cast(mod(s.count(), 60)); } + + std::tm time() const { + auto time = std::tm(); + time.tm_hour = to_nonnegative_int(hour(), 24); + time.tm_min = to_nonnegative_int(minute(), 60); + time.tm_sec = to_nonnegative_int(second(), 60); + return time; + } + + void write_sign() { + if (negative) { + *out++ = '-'; + negative = false; + } + } + + void write(Rep value, int width) { + write_sign(); + if (isnan(value)) return write_nan(); + uint32_or_64_or_128_t n = + to_unsigned(to_nonnegative_int(value, max_value())); + int num_digits = internal::count_digits(n); + if (width > num_digits) out = std::fill_n(out, width - num_digits, '0'); + out = format_decimal(out, n, num_digits); + } + + void write_nan() { std::copy_n("nan", 3, out); } + void write_pinf() { std::copy_n("inf", 3, out); } + void write_ninf() { std::copy_n("-inf", 4, out); } + + void format_localized(const tm& time, char format, char modifier = 0) { + if (isnan(val)) return write_nan(); + auto locale = context.locale().template get(); + auto& facet = std::use_facet>(locale); + std::basic_ostringstream os; + os.imbue(locale); + facet.put(os, os, ' ', &time, format, modifier); + auto str = os.str(); + std::copy(str.begin(), str.end(), out); + } + + void on_text(const char_type* begin, const char_type* end) { + std::copy(begin, end, out); + } + + // These are not implemented because durations don't have date information. + void on_abbr_weekday() {} + void on_full_weekday() {} + void on_dec0_weekday(numeric_system) {} + void on_dec1_weekday(numeric_system) {} + void on_abbr_month() {} + void on_full_month() {} + void on_datetime(numeric_system) {} + void on_loc_date(numeric_system) {} + void on_loc_time(numeric_system) {} + void on_us_date() {} + void on_iso_date() {} + void on_utc_offset() {} + void on_tz_name() {} + + void on_24_hour(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(hour(), 2); + auto time = tm(); + time.tm_hour = to_nonnegative_int(hour(), 24); + format_localized(time, 'H', 'O'); + } + + void on_12_hour(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(hour12(), 2); + auto time = tm(); + time.tm_hour = to_nonnegative_int(hour12(), 12); + format_localized(time, 'I', 'O'); + } + + void on_minute(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) return write(minute(), 2); + auto time = tm(); + time.tm_min = to_nonnegative_int(minute(), 60); + format_localized(time, 'M', 'O'); + } + + void on_second(numeric_system ns) { + if (handle_nan_inf()) return; + + if (ns == numeric_system::standard) { + write(second(), 2); +#if FMT_SAFE_DURATION_CAST + // convert rep->Rep + using duration_rep = std::chrono::duration; + using duration_Rep = std::chrono::duration; + auto tmpval = fmt_safe_duration_cast(duration_rep{val}); +#else + auto tmpval = std::chrono::duration(val); +#endif + auto ms = get_milliseconds(tmpval); + if (ms != std::chrono::milliseconds(0)) { + *out++ = '.'; + write(ms.count(), 3); + } + return; + } + auto time = tm(); + time.tm_sec = to_nonnegative_int(second(), 60); + format_localized(time, 'S', 'O'); + } + + void on_12_hour_time() { + if (handle_nan_inf()) return; + format_localized(time(), 'r'); + } + + void on_24_hour_time() { + if (handle_nan_inf()) { + *out++ = ':'; + handle_nan_inf(); + return; + } + + write(hour(), 2); + *out++ = ':'; + write(minute(), 2); + } + + void on_iso_time() { + on_24_hour_time(); + *out++ = ':'; + if (handle_nan_inf()) return; + write(second(), 2); + } + + void on_am_pm() { + if (handle_nan_inf()) return; + format_localized(time(), 'p'); + } + + void on_duration_value() { + if (handle_nan_inf()) return; + write_sign(); + out = format_duration_value(out, val, precision); + } + + void on_duration_unit() { + out = format_duration_unit(out); + } +}; +} // namespace internal + +template +struct formatter, Char> { + private: + basic_format_specs specs; + int precision; + using arg_ref_type = internal::arg_ref; + arg_ref_type width_ref; + arg_ref_type precision_ref; + mutable basic_string_view format_str; + using duration = std::chrono::duration; + + struct spec_handler { + formatter& f; + basic_format_parse_context& context; + basic_string_view format_str; + + template FMT_CONSTEXPR arg_ref_type make_arg_ref(Id arg_id) { + context.check_arg_id(arg_id); + return arg_ref_type(arg_id); + } + + FMT_CONSTEXPR arg_ref_type make_arg_ref(basic_string_view arg_id) { + context.check_arg_id(arg_id); + return arg_ref_type(arg_id); + } + + FMT_CONSTEXPR arg_ref_type make_arg_ref(internal::auto_id) { + return arg_ref_type(context.next_arg_id()); + } + + void on_error(const char* msg) { FMT_THROW(format_error(msg)); } + void on_fill(basic_string_view fill) { f.specs.fill = fill; } + void on_align(align_t align) { f.specs.align = align; } + void on_width(int width) { f.specs.width = width; } + void on_precision(int _precision) { f.precision = _precision; } + void end_precision() {} + + template void on_dynamic_width(Id arg_id) { + f.width_ref = make_arg_ref(arg_id); + } + + template void on_dynamic_precision(Id arg_id) { + f.precision_ref = make_arg_ref(arg_id); + } + }; + + using iterator = typename basic_format_parse_context::iterator; + struct parse_range { + iterator begin; + iterator end; + }; + + FMT_CONSTEXPR parse_range do_parse(basic_format_parse_context& ctx) { + auto begin = ctx.begin(), end = ctx.end(); + if (begin == end || *begin == '}') return {begin, begin}; + spec_handler handler{*this, ctx, format_str}; + begin = internal::parse_align(begin, end, handler); + if (begin == end) return {begin, begin}; + begin = internal::parse_width(begin, end, handler); + if (begin == end) return {begin, begin}; + if (*begin == '.') { + if (std::is_floating_point::value) + begin = internal::parse_precision(begin, end, handler); + else + handler.on_error("precision not allowed for this argument type"); + } + end = parse_chrono_format(begin, end, internal::chrono_format_checker()); + return {begin, end}; + } + + public: + formatter() : precision(-1) {} + + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto range = do_parse(ctx); + format_str = basic_string_view( + &*range.begin, internal::to_unsigned(range.end - range.begin)); + return range.end; + } + + template + auto format(const duration& d, FormatContext& ctx) -> decltype(ctx.out()) { + auto begin = format_str.begin(), end = format_str.end(); + // As a possible future optimization, we could avoid extra copying if width + // is not specified. + basic_memory_buffer buf; + auto out = std::back_inserter(buf); + using range = internal::output_range; + internal::basic_writer w(range(ctx.out())); + internal::handle_dynamic_spec(specs.width, + width_ref, ctx); + internal::handle_dynamic_spec( + precision, precision_ref, ctx); + if (begin == end || *begin == '}') { + out = internal::format_duration_value(out, d.count(), precision); + internal::format_duration_unit(out); + } else { + internal::chrono_formatter f( + ctx, out, d); + f.precision = precision; + parse_chrono_format(begin, end, f); + } + w.write(buf.data(), buf.size(), specs); + return w.out(); + } +}; + +FMT_END_NAMESPACE + +#endif // FMT_CHRONO_H_ diff --git a/src/fmt/color.h b/src/fmt/color.h new file mode 100644 index 0000000000..96d9ab6b43 --- /dev/null +++ b/src/fmt/color.h @@ -0,0 +1,568 @@ +// Formatting library for C++ - color support +// +// Copyright (c) 2018 - present, Victor Zverovich and fmt contributors +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_COLOR_H_ +#define FMT_COLOR_H_ + +#include "format.h" + +FMT_BEGIN_NAMESPACE + +enum class color : uint32_t { + alice_blue = 0xF0F8FF, // rgb(240,248,255) + antique_white = 0xFAEBD7, // rgb(250,235,215) + aqua = 0x00FFFF, // rgb(0,255,255) + aquamarine = 0x7FFFD4, // rgb(127,255,212) + azure = 0xF0FFFF, // rgb(240,255,255) + beige = 0xF5F5DC, // rgb(245,245,220) + bisque = 0xFFE4C4, // rgb(255,228,196) + black = 0x000000, // rgb(0,0,0) + blanched_almond = 0xFFEBCD, // rgb(255,235,205) + blue = 0x0000FF, // rgb(0,0,255) + blue_violet = 0x8A2BE2, // rgb(138,43,226) + brown = 0xA52A2A, // rgb(165,42,42) + burly_wood = 0xDEB887, // rgb(222,184,135) + cadet_blue = 0x5F9EA0, // rgb(95,158,160) + chartreuse = 0x7FFF00, // rgb(127,255,0) + chocolate = 0xD2691E, // rgb(210,105,30) + coral = 0xFF7F50, // rgb(255,127,80) + cornflower_blue = 0x6495ED, // rgb(100,149,237) + cornsilk = 0xFFF8DC, // rgb(255,248,220) + crimson = 0xDC143C, // rgb(220,20,60) + cyan = 0x00FFFF, // rgb(0,255,255) + dark_blue = 0x00008B, // rgb(0,0,139) + dark_cyan = 0x008B8B, // rgb(0,139,139) + dark_golden_rod = 0xB8860B, // rgb(184,134,11) + dark_gray = 0xA9A9A9, // rgb(169,169,169) + dark_green = 0x006400, // rgb(0,100,0) + dark_khaki = 0xBDB76B, // rgb(189,183,107) + dark_magenta = 0x8B008B, // rgb(139,0,139) + dark_olive_green = 0x556B2F, // rgb(85,107,47) + dark_orange = 0xFF8C00, // rgb(255,140,0) + dark_orchid = 0x9932CC, // rgb(153,50,204) + dark_red = 0x8B0000, // rgb(139,0,0) + dark_salmon = 0xE9967A, // rgb(233,150,122) + dark_sea_green = 0x8FBC8F, // rgb(143,188,143) + dark_slate_blue = 0x483D8B, // rgb(72,61,139) + dark_slate_gray = 0x2F4F4F, // rgb(47,79,79) + dark_turquoise = 0x00CED1, // rgb(0,206,209) + dark_violet = 0x9400D3, // rgb(148,0,211) + deep_pink = 0xFF1493, // rgb(255,20,147) + deep_sky_blue = 0x00BFFF, // rgb(0,191,255) + dim_gray = 0x696969, // rgb(105,105,105) + dodger_blue = 0x1E90FF, // rgb(30,144,255) + fire_brick = 0xB22222, // rgb(178,34,34) + floral_white = 0xFFFAF0, // rgb(255,250,240) + forest_green = 0x228B22, // rgb(34,139,34) + fuchsia = 0xFF00FF, // rgb(255,0,255) + gainsboro = 0xDCDCDC, // rgb(220,220,220) + ghost_white = 0xF8F8FF, // rgb(248,248,255) + gold = 0xFFD700, // rgb(255,215,0) + golden_rod = 0xDAA520, // rgb(218,165,32) + gray = 0x808080, // rgb(128,128,128) + green = 0x008000, // rgb(0,128,0) + green_yellow = 0xADFF2F, // rgb(173,255,47) + honey_dew = 0xF0FFF0, // rgb(240,255,240) + hot_pink = 0xFF69B4, // rgb(255,105,180) + indian_red = 0xCD5C5C, // rgb(205,92,92) + indigo = 0x4B0082, // rgb(75,0,130) + ivory = 0xFFFFF0, // rgb(255,255,240) + khaki = 0xF0E68C, // rgb(240,230,140) + lavender = 0xE6E6FA, // rgb(230,230,250) + lavender_blush = 0xFFF0F5, // rgb(255,240,245) + lawn_green = 0x7CFC00, // rgb(124,252,0) + lemon_chiffon = 0xFFFACD, // rgb(255,250,205) + light_blue = 0xADD8E6, // rgb(173,216,230) + light_coral = 0xF08080, // rgb(240,128,128) + light_cyan = 0xE0FFFF, // rgb(224,255,255) + light_golden_rod_yellow = 0xFAFAD2, // rgb(250,250,210) + light_gray = 0xD3D3D3, // rgb(211,211,211) + light_green = 0x90EE90, // rgb(144,238,144) + light_pink = 0xFFB6C1, // rgb(255,182,193) + light_salmon = 0xFFA07A, // rgb(255,160,122) + light_sea_green = 0x20B2AA, // rgb(32,178,170) + light_sky_blue = 0x87CEFA, // rgb(135,206,250) + light_slate_gray = 0x778899, // rgb(119,136,153) + light_steel_blue = 0xB0C4DE, // rgb(176,196,222) + light_yellow = 0xFFFFE0, // rgb(255,255,224) + lime = 0x00FF00, // rgb(0,255,0) + lime_green = 0x32CD32, // rgb(50,205,50) + linen = 0xFAF0E6, // rgb(250,240,230) + magenta = 0xFF00FF, // rgb(255,0,255) + maroon = 0x800000, // rgb(128,0,0) + medium_aquamarine = 0x66CDAA, // rgb(102,205,170) + medium_blue = 0x0000CD, // rgb(0,0,205) + medium_orchid = 0xBA55D3, // rgb(186,85,211) + medium_purple = 0x9370DB, // rgb(147,112,219) + medium_sea_green = 0x3CB371, // rgb(60,179,113) + medium_slate_blue = 0x7B68EE, // rgb(123,104,238) + medium_spring_green = 0x00FA9A, // rgb(0,250,154) + medium_turquoise = 0x48D1CC, // rgb(72,209,204) + medium_violet_red = 0xC71585, // rgb(199,21,133) + midnight_blue = 0x191970, // rgb(25,25,112) + mint_cream = 0xF5FFFA, // rgb(245,255,250) + misty_rose = 0xFFE4E1, // rgb(255,228,225) + moccasin = 0xFFE4B5, // rgb(255,228,181) + navajo_white = 0xFFDEAD, // rgb(255,222,173) + navy = 0x000080, // rgb(0,0,128) + old_lace = 0xFDF5E6, // rgb(253,245,230) + olive = 0x808000, // rgb(128,128,0) + olive_drab = 0x6B8E23, // rgb(107,142,35) + orange = 0xFFA500, // rgb(255,165,0) + orange_red = 0xFF4500, // rgb(255,69,0) + orchid = 0xDA70D6, // rgb(218,112,214) + pale_golden_rod = 0xEEE8AA, // rgb(238,232,170) + pale_green = 0x98FB98, // rgb(152,251,152) + pale_turquoise = 0xAFEEEE, // rgb(175,238,238) + pale_violet_red = 0xDB7093, // rgb(219,112,147) + papaya_whip = 0xFFEFD5, // rgb(255,239,213) + peach_puff = 0xFFDAB9, // rgb(255,218,185) + peru = 0xCD853F, // rgb(205,133,63) + pink = 0xFFC0CB, // rgb(255,192,203) + plum = 0xDDA0DD, // rgb(221,160,221) + powder_blue = 0xB0E0E6, // rgb(176,224,230) + purple = 0x800080, // rgb(128,0,128) + rebecca_purple = 0x663399, // rgb(102,51,153) + red = 0xFF0000, // rgb(255,0,0) + rosy_brown = 0xBC8F8F, // rgb(188,143,143) + royal_blue = 0x4169E1, // rgb(65,105,225) + saddle_brown = 0x8B4513, // rgb(139,69,19) + salmon = 0xFA8072, // rgb(250,128,114) + sandy_brown = 0xF4A460, // rgb(244,164,96) + sea_green = 0x2E8B57, // rgb(46,139,87) + sea_shell = 0xFFF5EE, // rgb(255,245,238) + sienna = 0xA0522D, // rgb(160,82,45) + silver = 0xC0C0C0, // rgb(192,192,192) + sky_blue = 0x87CEEB, // rgb(135,206,235) + slate_blue = 0x6A5ACD, // rgb(106,90,205) + slate_gray = 0x708090, // rgb(112,128,144) + snow = 0xFFFAFA, // rgb(255,250,250) + spring_green = 0x00FF7F, // rgb(0,255,127) + steel_blue = 0x4682B4, // rgb(70,130,180) + tan = 0xD2B48C, // rgb(210,180,140) + teal = 0x008080, // rgb(0,128,128) + thistle = 0xD8BFD8, // rgb(216,191,216) + tomato = 0xFF6347, // rgb(255,99,71) + turquoise = 0x40E0D0, // rgb(64,224,208) + violet = 0xEE82EE, // rgb(238,130,238) + wheat = 0xF5DEB3, // rgb(245,222,179) + white = 0xFFFFFF, // rgb(255,255,255) + white_smoke = 0xF5F5F5, // rgb(245,245,245) + yellow = 0xFFFF00, // rgb(255,255,0) + yellow_green = 0x9ACD32 // rgb(154,205,50) +}; // enum class color + +enum class terminal_color : uint8_t { + black = 30, + red, + green, + yellow, + blue, + magenta, + cyan, + white, + bright_black = 90, + bright_red, + bright_green, + bright_yellow, + bright_blue, + bright_magenta, + bright_cyan, + bright_white +}; + +enum class emphasis : uint8_t { + bold = 1, + italic = 1 << 1, + underline = 1 << 2, + strikethrough = 1 << 3 +}; + +// rgb is a struct for red, green and blue colors. +// Using the name "rgb" makes some editors show the color in a tooltip. +struct rgb { + FMT_CONSTEXPR rgb() : r(0), g(0), b(0) {} + FMT_CONSTEXPR rgb(uint8_t r_, uint8_t g_, uint8_t b_) : r(r_), g(g_), b(b_) {} + FMT_CONSTEXPR rgb(uint32_t hex) + : r((hex >> 16) & 0xFF), g((hex >> 8) & 0xFF), b(hex & 0xFF) {} + FMT_CONSTEXPR rgb(color hex) + : r((uint32_t(hex) >> 16) & 0xFF), + g((uint32_t(hex) >> 8) & 0xFF), + b(uint32_t(hex) & 0xFF) {} + uint8_t r; + uint8_t g; + uint8_t b; +}; + +namespace internal { + +// color is a struct of either a rgb color or a terminal color. +struct color_type { + FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {} + FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true), + value{} { + value.rgb_color = static_cast(rgb_color); + } + FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} { + value.rgb_color = (static_cast(rgb_color.r) << 16) | + (static_cast(rgb_color.g) << 8) | rgb_color.b; + } + FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(), + value{} { + value.term_color = static_cast(term_color); + } + bool is_rgb; + union color_union { + uint8_t term_color; + uint32_t rgb_color; + } value; +}; +} // namespace internal + +// Experimental text formatting support. +class text_style { + public: + FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT + : set_foreground_color(), + set_background_color(), + ems(em) {} + + FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) { + if (!set_foreground_color) { + set_foreground_color = rhs.set_foreground_color; + foreground_color = rhs.foreground_color; + } else if (rhs.set_foreground_color) { + if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb) + FMT_THROW(format_error("can't OR a terminal color")); + foreground_color.value.rgb_color |= rhs.foreground_color.value.rgb_color; + } + + if (!set_background_color) { + set_background_color = rhs.set_background_color; + background_color = rhs.background_color; + } else if (rhs.set_background_color) { + if (!background_color.is_rgb || !rhs.background_color.is_rgb) + FMT_THROW(format_error("can't OR a terminal color")); + background_color.value.rgb_color |= rhs.background_color.value.rgb_color; + } + + ems = static_cast(static_cast(ems) | + static_cast(rhs.ems)); + return *this; + } + + friend FMT_CONSTEXPR text_style operator|(text_style lhs, + const text_style& rhs) { + return lhs |= rhs; + } + + FMT_CONSTEXPR text_style& operator&=(const text_style& rhs) { + if (!set_foreground_color) { + set_foreground_color = rhs.set_foreground_color; + foreground_color = rhs.foreground_color; + } else if (rhs.set_foreground_color) { + if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb) + FMT_THROW(format_error("can't AND a terminal color")); + foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color; + } + + if (!set_background_color) { + set_background_color = rhs.set_background_color; + background_color = rhs.background_color; + } else if (rhs.set_background_color) { + if (!background_color.is_rgb || !rhs.background_color.is_rgb) + FMT_THROW(format_error("can't AND a terminal color")); + background_color.value.rgb_color &= rhs.background_color.value.rgb_color; + } + + ems = static_cast(static_cast(ems) & + static_cast(rhs.ems)); + return *this; + } + + friend FMT_CONSTEXPR text_style operator&(text_style lhs, + const text_style& rhs) { + return lhs &= rhs; + } + + FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT { + return set_foreground_color; + } + FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT { + return set_background_color; + } + FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT { + return static_cast(ems) != 0; + } + FMT_CONSTEXPR internal::color_type get_foreground() const FMT_NOEXCEPT { + FMT_ASSERT(has_foreground(), "no foreground specified for this style"); + return foreground_color; + } + FMT_CONSTEXPR internal::color_type get_background() const FMT_NOEXCEPT { + FMT_ASSERT(has_background(), "no background specified for this style"); + return background_color; + } + FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT { + FMT_ASSERT(has_emphasis(), "no emphasis specified for this style"); + return ems; + } + + private: + FMT_CONSTEXPR text_style(bool is_foreground, + internal::color_type text_color) FMT_NOEXCEPT + : set_foreground_color(), + set_background_color(), + ems() { + if (is_foreground) { + foreground_color = text_color; + set_foreground_color = true; + } else { + background_color = text_color; + set_background_color = true; + } + } + + friend FMT_CONSTEXPR_DECL text_style fg(internal::color_type foreground) + FMT_NOEXCEPT; + friend FMT_CONSTEXPR_DECL text_style bg(internal::color_type background) + FMT_NOEXCEPT; + + internal::color_type foreground_color; + internal::color_type background_color; + bool set_foreground_color; + bool set_background_color; + emphasis ems; +}; + +FMT_CONSTEXPR text_style fg(internal::color_type foreground) FMT_NOEXCEPT { + return text_style(/*is_foreground=*/true, foreground); +} + +FMT_CONSTEXPR text_style bg(internal::color_type background) FMT_NOEXCEPT { + return text_style(/*is_foreground=*/false, background); +} + +FMT_CONSTEXPR text_style operator|(emphasis lhs, emphasis rhs) FMT_NOEXCEPT { + return text_style(lhs) | rhs; +} + +namespace internal { + +template struct ansi_color_escape { + FMT_CONSTEXPR ansi_color_escape(internal::color_type text_color, + const char* esc) FMT_NOEXCEPT { + // If we have a terminal color, we need to output another escape code + // sequence. + if (!text_color.is_rgb) { + bool is_background = esc == internal::data::background_color; + uint32_t value = text_color.value.term_color; + // Background ASCII codes are the same as the foreground ones but with + // 10 more. + if (is_background) value += 10u; + + std::size_t index = 0; + buffer[index++] = static_cast('\x1b'); + buffer[index++] = static_cast('['); + + if (value >= 100u) { + buffer[index++] = static_cast('1'); + value %= 100u; + } + buffer[index++] = static_cast('0' + value / 10u); + buffer[index++] = static_cast('0' + value % 10u); + + buffer[index++] = static_cast('m'); + buffer[index++] = static_cast('\0'); + return; + } + + for (int i = 0; i < 7; i++) { + buffer[i] = static_cast(esc[i]); + } + rgb color(text_color.value.rgb_color); + to_esc(color.r, buffer + 7, ';'); + to_esc(color.g, buffer + 11, ';'); + to_esc(color.b, buffer + 15, 'm'); + buffer[19] = static_cast(0); + } + FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT { + uint8_t em_codes[4] = {}; + uint8_t em_bits = static_cast(em); + if (em_bits & static_cast(emphasis::bold)) em_codes[0] = 1; + if (em_bits & static_cast(emphasis::italic)) em_codes[1] = 3; + if (em_bits & static_cast(emphasis::underline)) em_codes[2] = 4; + if (em_bits & static_cast(emphasis::strikethrough)) + em_codes[3] = 9; + + std::size_t index = 0; + for (int i = 0; i < 4; ++i) { + if (!em_codes[i]) continue; + buffer[index++] = static_cast('\x1b'); + buffer[index++] = static_cast('['); + buffer[index++] = static_cast('0' + em_codes[i]); + buffer[index++] = static_cast('m'); + } + buffer[index++] = static_cast(0); + } + FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; } + + FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; } + FMT_CONSTEXPR const Char* end() const FMT_NOEXCEPT { + return buffer + std::char_traits::length(buffer); + } + + private: + Char buffer[7u + 3u * 4u + 1u]; + + static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out, + char delimiter) FMT_NOEXCEPT { + out[0] = static_cast('0' + c / 100); + out[1] = static_cast('0' + c / 10 % 10); + out[2] = static_cast('0' + c % 10); + out[3] = static_cast(delimiter); + } +}; + +template +FMT_CONSTEXPR ansi_color_escape make_foreground_color( + internal::color_type foreground) FMT_NOEXCEPT { + return ansi_color_escape(foreground, internal::data::foreground_color); +} + +template +FMT_CONSTEXPR ansi_color_escape make_background_color( + internal::color_type background) FMT_NOEXCEPT { + return ansi_color_escape(background, internal::data::background_color); +} + +template +FMT_CONSTEXPR ansi_color_escape make_emphasis(emphasis em) FMT_NOEXCEPT { + return ansi_color_escape(em); +} + +template +inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT { + std::fputs(chars, stream); +} + +template <> +inline void fputs(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT { + std::fputws(chars, stream); +} + +template inline void reset_color(FILE* stream) FMT_NOEXCEPT { + fputs(internal::data::reset_color, stream); +} + +template <> inline void reset_color(FILE* stream) FMT_NOEXCEPT { + fputs(internal::data::wreset_color, stream); +} + +template +inline void reset_color(basic_memory_buffer& buffer) FMT_NOEXCEPT { + const char* begin = data::reset_color; + const char* end = begin + sizeof(data::reset_color) - 1; + buffer.append(begin, end); +} + +template +void vformat_to(basic_memory_buffer& buf, const text_style& ts, + basic_string_view format_str, + basic_format_args> args) { + bool has_style = false; + if (ts.has_emphasis()) { + has_style = true; + auto emphasis = internal::make_emphasis(ts.get_emphasis()); + buf.append(emphasis.begin(), emphasis.end()); + } + if (ts.has_foreground()) { + has_style = true; + auto foreground = + internal::make_foreground_color(ts.get_foreground()); + buf.append(foreground.begin(), foreground.end()); + } + if (ts.has_background()) { + has_style = true; + auto background = + internal::make_background_color(ts.get_background()); + buf.append(background.begin(), background.end()); + } + internal::vformat_to(buf, format_str, args); + if (has_style) internal::reset_color(buf); +} +} // namespace internal + +template > +void vprint(std::FILE* f, const text_style& ts, const S& format, + basic_format_args> args) { + basic_memory_buffer buf; + internal::vformat_to(buf, ts, to_string_view(format), args); + buf.push_back(Char(0)); + internal::fputs(buf.data(), f); +} + +/** + Formats a string and prints it to the specified file stream using ANSI + escape sequences to specify text formatting. + Example: + fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + "Elapsed time: {0:.2f} seconds", 1.23); + */ +template ::value)> +void print(std::FILE* f, const text_style& ts, const S& format_str, + const Args&... args) { + internal::check_format_string(format_str); + using context = buffer_context>; + format_arg_store as{args...}; + vprint(f, ts, format_str, basic_format_args(as)); +} + +/** + Formats a string and prints it to stdout using ANSI escape sequences to + specify text formatting. + Example: + fmt::print(fmt::emphasis::bold | fg(fmt::color::red), + "Elapsed time: {0:.2f} seconds", 1.23); + */ +template ::value)> +void print(const text_style& ts, const S& format_str, const Args&... args) { + return print(stdout, ts, format_str, args...); +} + +template > +inline std::basic_string vformat( + const text_style& ts, const S& format_str, + basic_format_args>> args) { + basic_memory_buffer buf; + internal::vformat_to(buf, ts, to_string_view(format_str), args); + return fmt::to_string(buf); +} + +/** + \rst + Formats arguments and returns the result as a string using ANSI + escape sequences to specify text formatting. + + **Example**:: + + #include + std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red), + "The answer is {}", 42); + \endrst +*/ +template > +inline std::basic_string format(const text_style& ts, const S& format_str, + const Args&... args) { + return vformat(ts, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +FMT_END_NAMESPACE + +#endif // FMT_COLOR_H_ diff --git a/src/fmt/compile.h b/src/fmt/compile.h new file mode 100644 index 0000000000..e4b12f349e --- /dev/null +++ b/src/fmt/compile.h @@ -0,0 +1,595 @@ +// Formatting library for C++ - experimental format string compilation +// +// Copyright (c) 2012 - present, Victor Zverovich and fmt contributors +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_COMPILE_H_ +#define FMT_COMPILE_H_ + +#include + +#include "format.h" + +FMT_BEGIN_NAMESPACE +namespace internal { + +// Part of a compiled format string. It can be either literal text or a +// replacement field. +template struct format_part { + enum class kind { arg_index, arg_name, text, replacement }; + + struct replacement { + arg_ref arg_id; + dynamic_format_specs specs; + }; + + kind part_kind; + union value { + int arg_index; + basic_string_view str; + replacement repl; + + FMT_CONSTEXPR value(int index = 0) : arg_index(index) {} + FMT_CONSTEXPR value(basic_string_view s) : str(s) {} + FMT_CONSTEXPR value(replacement r) : repl(r) {} + } val; + // Position past the end of the argument id. + const Char* arg_id_end = nullptr; + + FMT_CONSTEXPR format_part(kind k = kind::arg_index, value v = {}) + : part_kind(k), val(v) {} + + static FMT_CONSTEXPR format_part make_arg_index(int index) { + return format_part(kind::arg_index, index); + } + static FMT_CONSTEXPR format_part make_arg_name(basic_string_view name) { + return format_part(kind::arg_name, name); + } + static FMT_CONSTEXPR format_part make_text(basic_string_view text) { + return format_part(kind::text, text); + } + static FMT_CONSTEXPR format_part make_replacement(replacement repl) { + return format_part(kind::replacement, repl); + } +}; + +template struct part_counter { + unsigned num_parts = 0; + + FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) { + if (begin != end) ++num_parts; + } + + FMT_CONSTEXPR void on_arg_id() { ++num_parts; } + FMT_CONSTEXPR void on_arg_id(int) { ++num_parts; } + FMT_CONSTEXPR void on_arg_id(basic_string_view) { ++num_parts; } + + FMT_CONSTEXPR void on_replacement_field(const Char*) {} + + FMT_CONSTEXPR const Char* on_format_specs(const Char* begin, + const Char* end) { + // Find the matching brace. + unsigned brace_counter = 0; + for (; begin != end; ++begin) { + if (*begin == '{') { + ++brace_counter; + } else if (*begin == '}') { + if (brace_counter == 0u) break; + --brace_counter; + } + } + return begin; + } + + FMT_CONSTEXPR void on_error(const char*) {} +}; + +// Counts the number of parts in a format string. +template +FMT_CONSTEXPR unsigned count_parts(basic_string_view format_str) { + part_counter counter; + parse_format_string(format_str, counter); + return counter.num_parts; +} + +template +class format_string_compiler : public error_handler { + private: + using part = format_part; + + PartHandler handler_; + part part_; + basic_string_view format_str_; + basic_format_parse_context parse_context_; + + public: + FMT_CONSTEXPR format_string_compiler(basic_string_view format_str, + PartHandler handler) + : handler_(handler), + format_str_(format_str), + parse_context_(format_str) {} + + FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) { + if (begin != end) + handler_(part::make_text({begin, to_unsigned(end - begin)})); + } + + FMT_CONSTEXPR void on_arg_id() { + part_ = part::make_arg_index(parse_context_.next_arg_id()); + } + + FMT_CONSTEXPR void on_arg_id(int id) { + parse_context_.check_arg_id(id); + part_ = part::make_arg_index(id); + } + + FMT_CONSTEXPR void on_arg_id(basic_string_view id) { + part_ = part::make_arg_name(id); + } + + FMT_CONSTEXPR void on_replacement_field(const Char* ptr) { + part_.arg_id_end = ptr; + handler_(part_); + } + + FMT_CONSTEXPR const Char* on_format_specs(const Char* begin, + const Char* end) { + auto repl = typename part::replacement(); + dynamic_specs_handler> handler( + repl.specs, parse_context_); + auto it = parse_format_specs(begin, end, handler); + if (*it != '}') on_error("missing '}' in format string"); + repl.arg_id = part_.part_kind == part::kind::arg_index + ? arg_ref(part_.val.arg_index) + : arg_ref(part_.val.str); + auto part = part::make_replacement(repl); + part.arg_id_end = begin; + handler_(part); + return it; + } +}; + +// Compiles a format string and invokes handler(part) for each parsed part. +template +FMT_CONSTEXPR void compile_format_string(basic_string_view format_str, + PartHandler handler) { + parse_format_string( + format_str, + format_string_compiler(format_str, handler)); +} + +template +void format_arg( + basic_format_parse_context& parse_ctx, + Context& ctx, Id arg_id) { + ctx.advance_to( + visit_format_arg(arg_formatter(ctx, &parse_ctx), ctx.arg(arg_id))); +} + +// vformat_to is defined in a subnamespace to prevent ADL. +namespace cf { +template +auto vformat_to(Range out, CompiledFormat& cf, basic_format_args args) + -> typename Context::iterator { + using char_type = typename Context::char_type; + basic_format_parse_context parse_ctx( + to_string_view(cf.format_str_)); + Context ctx(out.begin(), args); + + const auto& parts = cf.parts(); + for (auto part_it = std::begin(parts); part_it != std::end(parts); + ++part_it) { + const auto& part = *part_it; + const auto& value = part.val; + + using format_part_t = format_part; + switch (part.part_kind) { + case format_part_t::kind::text: { + const auto text = value.str; + auto output = ctx.out(); + auto&& it = reserve(output, text.size()); + it = std::copy_n(text.begin(), text.size(), it); + ctx.advance_to(output); + break; + } + + case format_part_t::kind::arg_index: + advance_to(parse_ctx, part.arg_id_end); + internal::format_arg(parse_ctx, ctx, value.arg_index); + break; + + case format_part_t::kind::arg_name: + advance_to(parse_ctx, part.arg_id_end); + internal::format_arg(parse_ctx, ctx, value.str); + break; + + case format_part_t::kind::replacement: { + const auto& arg_id_value = value.repl.arg_id.val; + const auto arg = value.repl.arg_id.kind == arg_id_kind::index + ? ctx.arg(arg_id_value.index) + : ctx.arg(arg_id_value.name); + + auto specs = value.repl.specs; + + handle_dynamic_spec(specs.width, specs.width_ref, ctx); + handle_dynamic_spec(specs.precision, + specs.precision_ref, ctx); + + error_handler h; + numeric_specs_checker checker(h, arg.type()); + if (specs.align == align::numeric) checker.require_numeric_argument(); + if (specs.sign != sign::none) checker.check_sign(); + if (specs.alt) checker.require_numeric_argument(); + if (specs.precision >= 0) checker.check_precision(); + + advance_to(parse_ctx, part.arg_id_end); + ctx.advance_to( + visit_format_arg(arg_formatter(ctx, nullptr, &specs), arg)); + break; + } + } + } + return ctx.out(); +} +} // namespace cf + +struct basic_compiled_format {}; + +template +struct compiled_format_base : basic_compiled_format { + using char_type = char_t; + using parts_container = std::vector>; + + parts_container compiled_parts; + + explicit compiled_format_base(basic_string_view format_str) { + compile_format_string(format_str, + [this](const format_part& part) { + compiled_parts.push_back(part); + }); + } + + const parts_container& parts() const { return compiled_parts; } +}; + +template struct format_part_array { + format_part data[N] = {}; + FMT_CONSTEXPR format_part_array() = default; +}; + +template +FMT_CONSTEXPR format_part_array compile_to_parts( + basic_string_view format_str) { + format_part_array parts; + unsigned counter = 0; + // This is not a lambda for compatibility with older compilers. + struct { + format_part* parts; + unsigned* counter; + FMT_CONSTEXPR void operator()(const format_part& part) { + parts[(*counter)++] = part; + } + } collector{parts.data, &counter}; + compile_format_string(format_str, collector); + if (counter < N) { + parts.data[counter] = + format_part::make_text(basic_string_view()); + } + return parts; +} + +template constexpr const T& constexpr_max(const T& a, const T& b) { + return (a < b) ? b : a; +} + +template +struct compiled_format_base::value>> + : basic_compiled_format { + using char_type = char_t; + + FMT_CONSTEXPR explicit compiled_format_base(basic_string_view) {} + +// Workaround for old compilers. Format string compilation will not be +// performed there anyway. +#if FMT_USE_CONSTEXPR + static FMT_CONSTEXPR_DECL const unsigned num_format_parts = + constexpr_max(count_parts(to_string_view(S())), 1u); +#else + static const unsigned num_format_parts = 1; +#endif + + using parts_container = format_part[num_format_parts]; + + const parts_container& parts() const { + static FMT_CONSTEXPR_DECL const auto compiled_parts = + compile_to_parts( + internal::to_string_view(S())); + return compiled_parts.data; + } +}; + +template +class compiled_format : private compiled_format_base { + public: + using typename compiled_format_base::char_type; + + private: + basic_string_view format_str_; + + template + friend auto cf::vformat_to(Range out, CompiledFormat& cf, + basic_format_args args) -> + typename Context::iterator; + + public: + compiled_format() = delete; + explicit constexpr compiled_format(basic_string_view format_str) + : compiled_format_base(format_str), format_str_(format_str) {} +}; + +#ifdef __cpp_if_constexpr +template struct type_list {}; + +// Returns a reference to the argument at index N from [first, rest...]. +template +constexpr const auto& get(const T& first, const Args&... rest) { + static_assert(N < 1 + sizeof...(Args), "index is out of bounds"); + if constexpr (N == 0) + return first; + else + return get(rest...); +} + +template struct get_type_impl; + +template struct get_type_impl> { + using type = remove_cvref_t(std::declval()...))>; +}; + +template +using get_type = typename get_type_impl::type; + +template struct is_compiled_format : std::false_type {}; + +template struct text { + basic_string_view data; + using char_type = Char; + + template + OutputIt format(OutputIt out, const Args&...) const { + // TODO: reserve + return copy_str(data.begin(), data.end(), out); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template +constexpr text make_text(basic_string_view s, size_t pos, + size_t size) { + return {{&s[pos], size}}; +} + +template , int> = 0> +OutputIt format_default(OutputIt out, T value) { + // TODO: reserve + format_int fi(value); + return std::copy(fi.data(), fi.data() + fi.size(), out); +} + +template +OutputIt format_default(OutputIt out, double value) { + writer w(out); + w.write(value); + return w.out(); +} + +template +OutputIt format_default(OutputIt out, Char value) { + *out++ = value; + return out; +} + +template +OutputIt format_default(OutputIt out, const Char* value) { + auto length = std::char_traits::length(value); + return copy_str(value, value + length, out); +} + +// A replacement field that refers to argument N. +template struct field { + using char_type = Char; + + template + OutputIt format(OutputIt out, const Args&... args) const { + // This ensures that the argument type is convertile to `const T&`. + const T& arg = get(args...); + return format_default(out, arg); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template struct concat { + L lhs; + R rhs; + using char_type = typename L::char_type; + + template + OutputIt format(OutputIt out, const Args&... args) const { + out = lhs.format(out, args...); + return rhs.format(out, args...); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + +template +constexpr concat make_concat(L lhs, R rhs) { + return {lhs, rhs}; +} + +struct unknown_format {}; + +template +constexpr size_t parse_text(basic_string_view str, size_t pos) { + for (size_t size = str.size(); pos != size; ++pos) { + if (str[pos] == '{' || str[pos] == '}') break; + } + return pos; +} + +template +constexpr auto compile_format_string(S format_str); + +template +constexpr auto parse_tail(T head, S format_str) { + if constexpr (POS != to_string_view(format_str).size()) { + constexpr auto tail = compile_format_string(format_str); + if constexpr (std::is_same, + unknown_format>()) + return tail; + else + return make_concat(head, tail); + } else { + return head; + } +} + +// Compiles a non-empty format string and returns the compiled representation +// or unknown_format() on unrecognized input. +template +constexpr auto compile_format_string(S format_str) { + using char_type = typename S::char_type; + constexpr basic_string_view str = format_str; + if constexpr (str[POS] == '{') { + if (POS + 1 == str.size()) + throw format_error("unmatched '{' in format string"); + if constexpr (str[POS + 1] == '{') { + return parse_tail(make_text(str, POS, 1), format_str); + } else if constexpr (str[POS + 1] == '}') { + using type = get_type; + if constexpr (std::is_same::value) { + return parse_tail(field(), + format_str); + } else { + return unknown_format(); + } + } else { + return unknown_format(); + } + } else if constexpr (str[POS] == '}') { + if (POS + 1 == str.size()) + throw format_error("unmatched '}' in format string"); + return parse_tail(make_text(str, POS, 1), format_str); + } else { + constexpr auto end = parse_text(str, POS + 1); + return parse_tail(make_text(str, POS, end - POS), + format_str); + } +} +#endif // __cpp_if_constexpr +} // namespace internal + +#if FMT_USE_CONSTEXPR +# ifdef __cpp_if_constexpr +template ::value)> +constexpr auto compile(S format_str) { + constexpr basic_string_view str = format_str; + if constexpr (str.size() == 0) { + return internal::make_text(str, 0, 0); + } else { + constexpr auto result = + internal::compile_format_string, 0, 0>( + format_str); + if constexpr (std::is_same, + internal::unknown_format>()) { + return internal::compiled_format(to_string_view(format_str)); + } else { + return result; + } + } +} + +template ::value)> +std::basic_string format(const CompiledFormat& cf, const Args&... args) { + basic_memory_buffer buffer; + cf.format(std::back_inserter(buffer), args...); + return to_string(buffer); +} + +template ::value)> +OutputIt format_to(OutputIt out, const CompiledFormat& cf, + const Args&... args) { + return cf.format(out, args...); +} +# else +template ::value)> +constexpr auto compile(S format_str) -> internal::compiled_format { + return internal::compiled_format(to_string_view(format_str)); +} +# endif // __cpp_if_constexpr +#endif // FMT_USE_CONSTEXPR + +// Compiles the format string which must be a string literal. +template +auto compile(const Char (&format_str)[N]) + -> internal::compiled_format { + return internal::compiled_format( + basic_string_view(format_str, N - 1)); +} + +template ::value)> +std::basic_string format(const CompiledFormat& cf, const Args&... args) { + basic_memory_buffer buffer; + using range = buffer_range; + using context = buffer_context; + internal::cf::vformat_to(range(buffer), cf, + make_format_args(args...)); + return to_string(buffer); +} + +template ::value)> +OutputIt format_to(OutputIt out, const CompiledFormat& cf, + const Args&... args) { + using char_type = typename CompiledFormat::char_type; + using range = internal::output_range; + using context = format_context_t; + return internal::cf::vformat_to(range(out), cf, + make_format_args(args...)); +} + +template ::value)> +format_to_n_result format_to_n(OutputIt out, size_t n, + const CompiledFormat& cf, + const Args&... args) { + auto it = + format_to(internal::truncating_iterator(out, n), cf, args...); + return {it.base(), it.count()}; +} + +template +std::size_t formatted_size(const CompiledFormat& cf, const Args&... args) { + return format_to(internal::counting_iterator(), cf, args...).count(); +} + +FMT_END_NAMESPACE + +#endif // FMT_COMPILE_H_ diff --git a/src/fmt/core.h b/src/fmt/core.h new file mode 100644 index 0000000000..0e0824f5fe --- /dev/null +++ b/src/fmt/core.h @@ -0,0 +1,1796 @@ +// Formatting library for C++ - the core API +// +// Copyright (c) 2012 - present, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_CORE_H_ +#define FMT_CORE_H_ + +#include // std::FILE +#include +#include +#include +#include +#include +#include +#include + +// The fmt library version in the form major * 10000 + minor * 100 + patch. +#define FMT_VERSION 60201 + +#ifdef __has_feature +# define FMT_HAS_FEATURE(x) __has_feature(x) +#else +# define FMT_HAS_FEATURE(x) 0 +#endif + +#if defined(__has_include) && !defined(__INTELLISENSE__) && \ + !(defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1600) +# define FMT_HAS_INCLUDE(x) __has_include(x) +#else +# define FMT_HAS_INCLUDE(x) 0 +#endif + +#ifdef __has_cpp_attribute +# define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x) +#else +# define FMT_HAS_CPP_ATTRIBUTE(x) 0 +#endif + +#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \ + (__cplusplus >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \ + (__cplusplus >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute)) + +#ifdef __clang__ +# define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) +#else +# define FMT_CLANG_VERSION 0 +#endif + +#if defined(__GNUC__) && !defined(__clang__) +# define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__) +#else +# define FMT_GCC_VERSION 0 +#endif + +#if __cplusplus >= 201103L || defined(__GXX_EXPERIMENTAL_CXX0X__) +# define FMT_HAS_GXX_CXX11 FMT_GCC_VERSION +#else +# define FMT_HAS_GXX_CXX11 0 +#endif + +#ifdef __NVCC__ +# define FMT_NVCC __NVCC__ +#else +# define FMT_NVCC 0 +#endif + +#ifdef _MSC_VER +# define FMT_MSC_VER _MSC_VER +#else +# define FMT_MSC_VER 0 +#endif + +// Check if relaxed C++14 constexpr is supported. +// GCC doesn't allow throw in constexpr until version 6 (bug 67371). +#ifndef FMT_USE_CONSTEXPR +# define FMT_USE_CONSTEXPR \ + (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1910 || \ + (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) && \ + !FMT_NVCC +#endif +#if FMT_USE_CONSTEXPR +# define FMT_CONSTEXPR constexpr +# define FMT_CONSTEXPR_DECL constexpr +#else +# define FMT_CONSTEXPR inline +# define FMT_CONSTEXPR_DECL +#endif + +#ifndef FMT_OVERRIDE +# if FMT_HAS_FEATURE(cxx_override) || \ + (FMT_GCC_VERSION >= 408 && FMT_HAS_GXX_CXX11) || FMT_MSC_VER >= 1900 +# define FMT_OVERRIDE override +# else +# define FMT_OVERRIDE +# endif +#endif + +// Check if exceptions are disabled. +#ifndef FMT_EXCEPTIONS +# if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \ + FMT_MSC_VER && !_HAS_EXCEPTIONS +# define FMT_EXCEPTIONS 0 +# else +# define FMT_EXCEPTIONS 1 +# endif +#endif + +// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature). +#ifndef FMT_USE_NOEXCEPT +# define FMT_USE_NOEXCEPT 0 +#endif + +#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \ + (FMT_GCC_VERSION >= 408 && FMT_HAS_GXX_CXX11) || FMT_MSC_VER >= 1900 +# define FMT_DETECTED_NOEXCEPT noexcept +# define FMT_HAS_CXX11_NOEXCEPT 1 +#else +# define FMT_DETECTED_NOEXCEPT throw() +# define FMT_HAS_CXX11_NOEXCEPT 0 +#endif + +#ifndef FMT_NOEXCEPT +# if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT +# define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT +# else +# define FMT_NOEXCEPT +# endif +#endif + +// [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code +// warnings. +#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \ + !FMT_NVCC +# define FMT_NORETURN [[noreturn]] +#else +# define FMT_NORETURN +#endif + +#ifndef FMT_MAYBE_UNUSED +# if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused) +# define FMT_MAYBE_UNUSED [[maybe_unused]] +# else +# define FMT_MAYBE_UNUSED +# endif +#endif + +#ifndef FMT_DEPRECATED +# if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900 +# define FMT_DEPRECATED [[deprecated]] +# else +# if defined(__GNUC__) || defined(__clang__) +# define FMT_DEPRECATED __attribute__((deprecated)) +# elif FMT_MSC_VER +# define FMT_DEPRECATED __declspec(deprecated) +# else +# define FMT_DEPRECATED /* deprecated */ +# endif +# endif +#endif + +// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers. +#if defined(__INTEL_COMPILER) || defined(__PGI) || FMT_NVCC +# define FMT_DEPRECATED_ALIAS +#else +# define FMT_DEPRECATED_ALIAS FMT_DEPRECATED +#endif + +#ifndef FMT_BEGIN_NAMESPACE +# if FMT_HAS_FEATURE(cxx_inline_namespaces) || FMT_GCC_VERSION >= 404 || \ + FMT_MSC_VER >= 1900 +# define FMT_INLINE_NAMESPACE inline namespace +# define FMT_END_NAMESPACE \ + } \ + } +# else +# define FMT_INLINE_NAMESPACE namespace +# define FMT_END_NAMESPACE \ + } \ + using namespace v6; \ + } +# endif +# define FMT_BEGIN_NAMESPACE \ + namespace fmt { \ + FMT_INLINE_NAMESPACE v6 { +#endif + +#if !defined(FMT_HEADER_ONLY) && defined(_WIN32) +# if FMT_MSC_VER +# define FMT_NO_W4275 __pragma(warning(suppress : 4275)) +# else +# define FMT_NO_W4275 +# endif +# define FMT_CLASS_API FMT_NO_W4275 +# ifdef FMT_EXPORT +# define FMT_API __declspec(dllexport) +# elif defined(FMT_SHARED) +# define FMT_API __declspec(dllimport) +# define FMT_EXTERN_TEMPLATE_API FMT_API +# endif +#endif +#ifndef FMT_CLASS_API +# define FMT_CLASS_API +#endif +#ifndef FMT_API +# if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_API __attribute__((visibility("default"))) +# define FMT_EXTERN_TEMPLATE_API FMT_API +# define FMT_INSTANTIATION_DEF_API +# else +# define FMT_API +# endif +#endif +#ifndef FMT_EXTERN_TEMPLATE_API +# define FMT_EXTERN_TEMPLATE_API +#endif +#ifndef FMT_INSTANTIATION_DEF_API +# define FMT_INSTANTIATION_DEF_API FMT_API +#endif + +#ifndef FMT_HEADER_ONLY +# define FMT_EXTERN extern +#else +# define FMT_EXTERN +#endif + +// libc++ supports string_view in pre-c++17. +#if (FMT_HAS_INCLUDE() && \ + (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \ + (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910) +# include +# define FMT_USE_STRING_VIEW +#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L +# include +# define FMT_USE_EXPERIMENTAL_STRING_VIEW +#endif + +#ifndef FMT_UNICODE +# define FMT_UNICODE !FMT_MSC_VER +#endif +#if FMT_UNICODE && FMT_MSC_VER +# pragma execution_character_set("utf-8") +#endif + +FMT_BEGIN_NAMESPACE + +// Implementations of enable_if_t and other metafunctions for older systems. +template +using enable_if_t = typename std::enable_if::type; +template +using conditional_t = typename std::conditional::type; +template using bool_constant = std::integral_constant; +template +using remove_reference_t = typename std::remove_reference::type; +template +using remove_const_t = typename std::remove_const::type; +template +using remove_cvref_t = typename std::remove_cv>::type; +template struct type_identity { using type = T; }; +template using type_identity_t = typename type_identity::type; + +struct monostate {}; + +// An enable_if helper to be used in template parameters which results in much +// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed +// to workaround a bug in MSVC 2019 (see #1140 and #1186). +#define FMT_ENABLE_IF(...) enable_if_t<(__VA_ARGS__), int> = 0 + +namespace internal { + +// A helper function to suppress bogus "conditional expression is constant" +// warnings. +template FMT_CONSTEXPR T const_check(T value) { return value; } + +// A workaround for gcc 4.8 to make void_t work in a SFINAE context. +template struct void_t_impl { using type = void; }; + +FMT_NORETURN FMT_API void assert_fail(const char* file, int line, + const char* message); + +#ifndef FMT_ASSERT +# ifdef NDEBUG +// FMT_ASSERT is not empty to avoid -Werror=empty-body. +# define FMT_ASSERT(condition, message) ((void)0) +# else +# define FMT_ASSERT(condition, message) \ + ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \ + ? (void)0 \ + : ::fmt::internal::assert_fail(__FILE__, __LINE__, (message))) +# endif +#endif + +#if defined(FMT_USE_STRING_VIEW) +template using std_string_view = std::basic_string_view; +#elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW) +template +using std_string_view = std::experimental::basic_string_view; +#else +template struct std_string_view {}; +#endif + +#ifdef FMT_USE_INT128 +// Do nothing. +#elif defined(__SIZEOF_INT128__) && !FMT_NVCC +# define FMT_USE_INT128 1 +using int128_t = __int128_t; +using uint128_t = __uint128_t; +#else +# define FMT_USE_INT128 0 +#endif +#if !FMT_USE_INT128 +struct int128_t {}; +struct uint128_t {}; +#endif + +// Casts a nonnegative integer to unsigned. +template +FMT_CONSTEXPR typename std::make_unsigned::type to_unsigned(Int value) { + FMT_ASSERT(value >= 0, "negative value"); + return static_cast::type>(value); +} + +constexpr unsigned char micro[] = "\u00B5"; + +template constexpr bool is_unicode() { + return FMT_UNICODE || sizeof(Char) != 1 || + (sizeof(micro) == 3 && micro[0] == 0xC2 && micro[1] == 0xB5); +} + +#ifdef __cpp_char8_t +using char8_type = char8_t; +#else +enum char8_type : unsigned char {}; +#endif +} // namespace internal + +template +using void_t = typename internal::void_t_impl::type; + +/** + An implementation of ``std::basic_string_view`` for pre-C++17. It provides a + subset of the API. ``fmt::basic_string_view`` is used for format strings even + if ``std::string_view`` is available to prevent issues when a library is + compiled with a different ``-std`` option than the client code (which is not + recommended). + */ +template class basic_string_view { + private: + const Char* data_; + size_t size_; + + public: + using char_type FMT_DEPRECATED_ALIAS = Char; + using value_type = Char; + using iterator = const Char*; + + FMT_CONSTEXPR basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {} + + /** Constructs a string reference object from a C string and a size. */ + FMT_CONSTEXPR basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT + : data_(s), + size_(count) {} + + /** + \rst + Constructs a string reference object from a C string computing + the size with ``std::char_traits::length``. + \endrst + */ +#if __cplusplus >= 201703L // C++17's char_traits::length() is constexpr. + FMT_CONSTEXPR +#endif + basic_string_view(const Char* s) + : data_(s), size_(std::char_traits::length(s)) {} + + /** Constructs a string reference from a ``std::basic_string`` object. */ + template + FMT_CONSTEXPR basic_string_view( + const std::basic_string& s) FMT_NOEXCEPT + : data_(s.data()), + size_(s.size()) {} + + template < + typename S, + FMT_ENABLE_IF(std::is_same>::value)> + FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()), + size_(s.size()) {} + + /** Returns a pointer to the string data. */ + FMT_CONSTEXPR const Char* data() const { return data_; } + + /** Returns the string size. */ + FMT_CONSTEXPR size_t size() const { return size_; } + + FMT_CONSTEXPR iterator begin() const { return data_; } + FMT_CONSTEXPR iterator end() const { return data_ + size_; } + + FMT_CONSTEXPR const Char& operator[](size_t pos) const { return data_[pos]; } + + FMT_CONSTEXPR void remove_prefix(size_t n) { + data_ += n; + size_ -= n; + } + + // Lexicographically compare this string reference to other. + int compare(basic_string_view other) const { + size_t str_size = size_ < other.size_ ? size_ : other.size_; + int result = std::char_traits::compare(data_, other.data_, str_size); + if (result == 0) + result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); + return result; + } + + friend bool operator==(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) == 0; + } + friend bool operator!=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) != 0; + } + friend bool operator<(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) < 0; + } + friend bool operator<=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) <= 0; + } + friend bool operator>(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) > 0; + } + friend bool operator>=(basic_string_view lhs, basic_string_view rhs) { + return lhs.compare(rhs) >= 0; + } +}; + +using string_view = basic_string_view; +using wstring_view = basic_string_view; + +#ifndef __cpp_char8_t +// char8_t is deprecated; use char instead. +using char8_t FMT_DEPRECATED_ALIAS = internal::char8_type; +#endif + +/** Specifies if ``T`` is a character type. Can be specialized by users. */ +template struct is_char : std::false_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; +template <> struct is_char : std::true_type {}; + +/** + \rst + Returns a string view of `s`. In order to add custom string type support to + {fmt} provide an overload of `to_string_view` for it in the same namespace as + the type for the argument-dependent lookup to work. + + **Example**:: + + namespace my_ns { + inline string_view to_string_view(const my_string& s) { + return {s.data(), s.length()}; + } + } + std::string message = fmt::format(my_string("The answer is {}"), 42); + \endrst + */ +template ::value)> +inline basic_string_view to_string_view(const Char* s) { + return s; +} + +template +inline basic_string_view to_string_view( + const std::basic_string& s) { + return s; +} + +template +inline basic_string_view to_string_view(basic_string_view s) { + return s; +} + +template >::value)> +inline basic_string_view to_string_view( + internal::std_string_view s) { + return s; +} + +// A base class for compile-time strings. It is defined in the fmt namespace to +// make formatting functions visible via ADL, e.g. format(fmt("{}"), 42). +struct compile_string {}; + +template +struct is_compile_string : std::is_base_of {}; + +template ::value)> +constexpr basic_string_view to_string_view(const S& s) { + return s; +} + +namespace internal { +void to_string_view(...); +using fmt::v6::to_string_view; + +// Specifies whether S is a string type convertible to fmt::basic_string_view. +// It should be a constexpr function but MSVC 2017 fails to compile it in +// enable_if and MSVC 2015 fails to compile it as an alias template. +template +struct is_string : std::is_class()))> { +}; + +template struct char_t_impl {}; +template struct char_t_impl::value>> { + using result = decltype(to_string_view(std::declval())); + using type = typename result::value_type; +}; + +struct error_handler { + FMT_CONSTEXPR error_handler() = default; + FMT_CONSTEXPR error_handler(const error_handler&) = default; + + // This function is intentionally not constexpr to give a compile-time error. + FMT_NORETURN FMT_API void on_error(const char* message); +}; +} // namespace internal + +/** String's character type. */ +template using char_t = typename internal::char_t_impl::type; + +/** + \rst + Parsing context consisting of a format string range being parsed and an + argument counter for automatic indexing. + + You can use one of the following type aliases for common character types: + + +-----------------------+-------------------------------------+ + | Type | Definition | + +=======================+=====================================+ + | format_parse_context | basic_format_parse_context | + +-----------------------+-------------------------------------+ + | wformat_parse_context | basic_format_parse_context | + +-----------------------+-------------------------------------+ + \endrst + */ +template +class basic_format_parse_context : private ErrorHandler { + private: + basic_string_view format_str_; + int next_arg_id_; + + public: + using char_type = Char; + using iterator = typename basic_string_view::iterator; + + explicit FMT_CONSTEXPR basic_format_parse_context( + basic_string_view format_str, ErrorHandler eh = ErrorHandler()) + : ErrorHandler(eh), format_str_(format_str), next_arg_id_(0) {} + + /** + Returns an iterator to the beginning of the format string range being + parsed. + */ + FMT_CONSTEXPR iterator begin() const FMT_NOEXCEPT { + return format_str_.begin(); + } + + /** + Returns an iterator past the end of the format string range being parsed. + */ + FMT_CONSTEXPR iterator end() const FMT_NOEXCEPT { return format_str_.end(); } + + /** Advances the begin iterator to ``it``. */ + FMT_CONSTEXPR void advance_to(iterator it) { + format_str_.remove_prefix(internal::to_unsigned(it - begin())); + } + + /** + Reports an error if using the manual argument indexing; otherwise returns + the next argument index and switches to the automatic indexing. + */ + FMT_CONSTEXPR int next_arg_id() { + if (next_arg_id_ >= 0) return next_arg_id_++; + on_error("cannot switch from manual to automatic argument indexing"); + return 0; + } + + /** + Reports an error if using the automatic argument indexing; otherwise + switches to the manual indexing. + */ + FMT_CONSTEXPR void check_arg_id(int) { + if (next_arg_id_ > 0) + on_error("cannot switch from automatic to manual argument indexing"); + else + next_arg_id_ = -1; + } + + FMT_CONSTEXPR void check_arg_id(basic_string_view) {} + + FMT_CONSTEXPR void on_error(const char* message) { + ErrorHandler::on_error(message); + } + + FMT_CONSTEXPR ErrorHandler error_handler() const { return *this; } +}; + +using format_parse_context = basic_format_parse_context; +using wformat_parse_context = basic_format_parse_context; + +template +using basic_parse_context FMT_DEPRECATED_ALIAS = + basic_format_parse_context; +using parse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context; +using wparse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context; + +template class basic_format_arg; +template class basic_format_args; + +// A formatter for objects of type T. +template +struct formatter { + // A deleted default constructor indicates a disabled formatter. + formatter() = delete; +}; + +template +struct FMT_DEPRECATED convert_to_int + : bool_constant::value && + std::is_convertible::value> {}; + +// Specifies if T has an enabled formatter specialization. A type can be +// formattable even if it doesn't have a formatter e.g. via a conversion. +template +using has_formatter = + std::is_constructible>; + +namespace internal { + +/** A contiguous memory buffer with an optional growing ability. */ +template class buffer { + private: + T* ptr_; + std::size_t size_; + std::size_t capacity_; + + protected: + // Don't initialize ptr_ since it is not accessed to save a few cycles. + buffer(std::size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {} + + buffer(T* p = nullptr, std::size_t sz = 0, std::size_t cap = 0) FMT_NOEXCEPT + : ptr_(p), + size_(sz), + capacity_(cap) {} + + /** Sets the buffer data and capacity. */ + void set(T* buf_data, std::size_t buf_capacity) FMT_NOEXCEPT { + ptr_ = buf_data; + capacity_ = buf_capacity; + } + + /** Increases the buffer capacity to hold at least *capacity* elements. */ + virtual void grow(std::size_t capacity) = 0; + + public: + using value_type = T; + using const_reference = const T&; + + buffer(const buffer&) = delete; + void operator=(const buffer&) = delete; + virtual ~buffer() = default; + + T* begin() FMT_NOEXCEPT { return ptr_; } + T* end() FMT_NOEXCEPT { return ptr_ + size_; } + + const T* begin() const FMT_NOEXCEPT { return ptr_; } + const T* end() const FMT_NOEXCEPT { return ptr_ + size_; } + + /** Returns the size of this buffer. */ + std::size_t size() const FMT_NOEXCEPT { return size_; } + + /** Returns the capacity of this buffer. */ + std::size_t capacity() const FMT_NOEXCEPT { return capacity_; } + + /** Returns a pointer to the buffer data. */ + T* data() FMT_NOEXCEPT { return ptr_; } + + /** Returns a pointer to the buffer data. */ + const T* data() const FMT_NOEXCEPT { return ptr_; } + + /** + Resizes the buffer. If T is a POD type new elements may not be initialized. + */ + void resize(std::size_t new_size) { + reserve(new_size); + size_ = new_size; + } + + /** Clears this buffer. */ + void clear() { size_ = 0; } + + /** Reserves space to store at least *capacity* elements. */ + void reserve(std::size_t new_capacity) { + if (new_capacity > capacity_) grow(new_capacity); + } + + void push_back(const T& value) { + reserve(size_ + 1); + ptr_[size_++] = value; + } + + /** Appends data to the end of the buffer. */ + template void append(const U* begin, const U* end); + + template T& operator[](I index) { return ptr_[index]; } + template const T& operator[](I index) const { + return ptr_[index]; + } +}; + +// A container-backed buffer. +template +class container_buffer : public buffer { + private: + Container& container_; + + protected: + void grow(std::size_t capacity) FMT_OVERRIDE { + container_.resize(capacity); + this->set(&container_[0], capacity); + } + + public: + explicit container_buffer(Container& c) + : buffer(c.size()), container_(c) {} +}; + +// Extracts a reference to the container from back_insert_iterator. +template +inline Container& get_container(std::back_insert_iterator it) { + using bi_iterator = std::back_insert_iterator; + struct accessor : bi_iterator { + accessor(bi_iterator iter) : bi_iterator(iter) {} + using bi_iterator::container; + }; + return *accessor(it).container; +} + +template +struct fallback_formatter { + fallback_formatter() = delete; +}; + +// Specifies if T has an enabled fallback_formatter specialization. +template +using has_fallback_formatter = + std::is_constructible>; + +template struct named_arg_base; +template struct named_arg; + +enum class type { + none_type, + named_arg_type, + // Integer types should go first, + int_type, + uint_type, + long_long_type, + ulong_long_type, + int128_type, + uint128_type, + bool_type, + char_type, + last_integer_type = char_type, + // followed by floating-point types. + float_type, + double_type, + long_double_type, + last_numeric_type = long_double_type, + cstring_type, + string_type, + pointer_type, + custom_type +}; + +// Maps core type T to the corresponding type enum constant. +template +struct type_constant : std::integral_constant {}; + +#define FMT_TYPE_CONSTANT(Type, constant) \ + template \ + struct type_constant \ + : std::integral_constant {} + +FMT_TYPE_CONSTANT(const named_arg_base&, named_arg_type); +FMT_TYPE_CONSTANT(int, int_type); +FMT_TYPE_CONSTANT(unsigned, uint_type); +FMT_TYPE_CONSTANT(long long, long_long_type); +FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type); +FMT_TYPE_CONSTANT(int128_t, int128_type); +FMT_TYPE_CONSTANT(uint128_t, uint128_type); +FMT_TYPE_CONSTANT(bool, bool_type); +FMT_TYPE_CONSTANT(Char, char_type); +FMT_TYPE_CONSTANT(float, float_type); +FMT_TYPE_CONSTANT(double, double_type); +FMT_TYPE_CONSTANT(long double, long_double_type); +FMT_TYPE_CONSTANT(const Char*, cstring_type); +FMT_TYPE_CONSTANT(basic_string_view, string_type); +FMT_TYPE_CONSTANT(const void*, pointer_type); + +FMT_CONSTEXPR bool is_integral_type(type t) { + FMT_ASSERT(t != type::named_arg_type, "invalid argument type"); + return t > type::none_type && t <= type::last_integer_type; +} + +FMT_CONSTEXPR bool is_arithmetic_type(type t) { + FMT_ASSERT(t != type::named_arg_type, "invalid argument type"); + return t > type::none_type && t <= type::last_numeric_type; +} + +template struct string_value { + const Char* data; + std::size_t size; +}; + +template struct custom_value { + using parse_context = basic_format_parse_context; + const void* value; + void (*format)(const void* arg, + typename Context::parse_context_type& parse_ctx, Context& ctx); +}; + +// A formatting argument value. +template class value { + public: + using char_type = typename Context::char_type; + + union { + int int_value; + unsigned uint_value; + long long long_long_value; + unsigned long long ulong_long_value; + int128_t int128_value; + uint128_t uint128_value; + bool bool_value; + char_type char_value; + float float_value; + double double_value; + long double long_double_value; + const void* pointer; + string_value string; + custom_value custom; + const named_arg_base* named_arg; + }; + + FMT_CONSTEXPR value(int val = 0) : int_value(val) {} + FMT_CONSTEXPR value(unsigned val) : uint_value(val) {} + value(long long val) : long_long_value(val) {} + value(unsigned long long val) : ulong_long_value(val) {} + value(int128_t val) : int128_value(val) {} + value(uint128_t val) : uint128_value(val) {} + value(float val) : float_value(val) {} + value(double val) : double_value(val) {} + value(long double val) : long_double_value(val) {} + value(bool val) : bool_value(val) {} + value(char_type val) : char_value(val) {} + value(const char_type* val) { string.data = val; } + value(basic_string_view val) { + string.data = val.data(); + string.size = val.size(); + } + value(const void* val) : pointer(val) {} + + template value(const T& val) { + custom.value = &val; + // Get the formatter type through the context to allow different contexts + // have different extension points, e.g. `formatter` for `format` and + // `printf_formatter` for `printf`. + custom.format = format_custom_arg< + T, conditional_t::value, + typename Context::template formatter_type, + fallback_formatter>>; + } + + value(const named_arg_base& val) { named_arg = &val; } + + private: + // Formats an argument of a custom type, such as a user-defined class. + template + static void format_custom_arg(const void* arg, + typename Context::parse_context_type& parse_ctx, + Context& ctx) { + Formatter f; + parse_ctx.advance_to(f.parse(parse_ctx)); + ctx.advance_to(f.format(*static_cast(arg), ctx)); + } +}; + +template +FMT_CONSTEXPR basic_format_arg make_arg(const T& value); + +// To minimize the number of types we need to deal with, long is translated +// either to int or to long long depending on its size. +enum { long_short = sizeof(long) == sizeof(int) }; +using long_type = conditional_t; +using ulong_type = conditional_t; + +// Maps formatting arguments to core types. +template struct arg_mapper { + using char_type = typename Context::char_type; + + FMT_CONSTEXPR int map(signed char val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned char val) { return val; } + FMT_CONSTEXPR int map(short val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned short val) { return val; } + FMT_CONSTEXPR int map(int val) { return val; } + FMT_CONSTEXPR unsigned map(unsigned val) { return val; } + FMT_CONSTEXPR long_type map(long val) { return val; } + FMT_CONSTEXPR ulong_type map(unsigned long val) { return val; } + FMT_CONSTEXPR long long map(long long val) { return val; } + FMT_CONSTEXPR unsigned long long map(unsigned long long val) { return val; } + FMT_CONSTEXPR int128_t map(int128_t val) { return val; } + FMT_CONSTEXPR uint128_t map(uint128_t val) { return val; } + FMT_CONSTEXPR bool map(bool val) { return val; } + + template ::value)> + FMT_CONSTEXPR char_type map(T val) { + static_assert( + std::is_same::value || std::is_same::value, + "mixing character types is disallowed"); + return val; + } + + FMT_CONSTEXPR float map(float val) { return val; } + FMT_CONSTEXPR double map(double val) { return val; } + FMT_CONSTEXPR long double map(long double val) { return val; } + + FMT_CONSTEXPR const char_type* map(char_type* val) { return val; } + FMT_CONSTEXPR const char_type* map(const char_type* val) { return val; } + template ::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + static_assert(std::is_same>::value, + "mixing character types is disallowed"); + return to_string_view(val); + } + template , T>::value && + !is_string::value && !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + return basic_string_view(val); + } + template < + typename T, + FMT_ENABLE_IF( + std::is_constructible, T>::value && + !std::is_constructible, T>::value && + !is_string::value && !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR basic_string_view map(const T& val) { + return std_string_view(val); + } + FMT_CONSTEXPR const char* map(const signed char* val) { + static_assert(std::is_same::value, "invalid string type"); + return reinterpret_cast(val); + } + FMT_CONSTEXPR const char* map(const unsigned char* val) { + static_assert(std::is_same::value, "invalid string type"); + return reinterpret_cast(val); + } + + FMT_CONSTEXPR const void* map(void* val) { return val; } + FMT_CONSTEXPR const void* map(const void* val) { return val; } + FMT_CONSTEXPR const void* map(std::nullptr_t val) { return val; } + template FMT_CONSTEXPR int map(const T*) { + // Formatting of arbitrary pointers is disallowed. If you want to output + // a pointer cast it to "void *" or "const void *". In particular, this + // forbids formatting of "[const] volatile char *" which is printed as bool + // by iostreams. + static_assert(!sizeof(T), "formatting of non-void pointers is disallowed"); + return 0; + } + + template ::value && + !has_formatter::value && + !has_fallback_formatter::value)> + FMT_CONSTEXPR auto map(const T& val) + -> decltype(std::declval().map( + static_cast::type>(val))) { + return map(static_cast::type>(val)); + } + template ::value && !is_char::value && + (has_formatter::value || + has_fallback_formatter::value))> + FMT_CONSTEXPR const T& map(const T& val) { + return val; + } + + template + FMT_CONSTEXPR const named_arg_base& map( + const named_arg& val) { + auto arg = make_arg(val.value); + std::memcpy(val.data, &arg, sizeof(arg)); + return val; + } + + int map(...) { + constexpr bool formattable = sizeof(Context) == 0; + static_assert( + formattable, + "Cannot format argument. To make type T formattable provide a " + "formatter specialization: " + "https://fmt.dev/latest/api.html#formatting-user-defined-types"); + return 0; + } +}; + +// A type constant after applying arg_mapper. +template +using mapped_type_constant = + type_constant().map(std::declval())), + typename Context::char_type>; + +enum { packed_arg_bits = 5 }; +// Maximum number of arguments with packed types. +enum { max_packed_args = 63 / packed_arg_bits }; +enum : unsigned long long { is_unpacked_bit = 1ULL << 63 }; + +template class arg_map; +} // namespace internal + +// A formatting argument. It is a trivially copyable/constructible type to +// allow storage in basic_memory_buffer. +template class basic_format_arg { + private: + internal::value value_; + internal::type type_; + + template + friend FMT_CONSTEXPR basic_format_arg internal::make_arg( + const T& value); + + template + friend FMT_CONSTEXPR auto visit_format_arg(Visitor&& vis, + const basic_format_arg& arg) + -> decltype(vis(0)); + + friend class basic_format_args; + friend class internal::arg_map; + + using char_type = typename Context::char_type; + + public: + class handle { + public: + explicit handle(internal::custom_value custom) : custom_(custom) {} + + void format(typename Context::parse_context_type& parse_ctx, + Context& ctx) const { + custom_.format(custom_.value, parse_ctx, ctx); + } + + private: + internal::custom_value custom_; + }; + + FMT_CONSTEXPR basic_format_arg() : type_(internal::type::none_type) {} + + FMT_CONSTEXPR explicit operator bool() const FMT_NOEXCEPT { + return type_ != internal::type::none_type; + } + + internal::type type() const { return type_; } + + bool is_integral() const { return internal::is_integral_type(type_); } + bool is_arithmetic() const { return internal::is_arithmetic_type(type_); } +}; + +/** + \rst + Visits an argument dispatching to the appropriate visit method based on + the argument type. For example, if the argument type is ``double`` then + ``vis(value)`` will be called with the value of type ``double``. + \endrst + */ +template +FMT_CONSTEXPR auto visit_format_arg(Visitor&& vis, + const basic_format_arg& arg) + -> decltype(vis(0)) { + using char_type = typename Context::char_type; + switch (arg.type_) { + case internal::type::none_type: + break; + case internal::type::named_arg_type: + FMT_ASSERT(false, "invalid argument type"); + break; + case internal::type::int_type: + return vis(arg.value_.int_value); + case internal::type::uint_type: + return vis(arg.value_.uint_value); + case internal::type::long_long_type: + return vis(arg.value_.long_long_value); + case internal::type::ulong_long_type: + return vis(arg.value_.ulong_long_value); +#if FMT_USE_INT128 + case internal::type::int128_type: + return vis(arg.value_.int128_value); + case internal::type::uint128_type: + return vis(arg.value_.uint128_value); +#else + case internal::type::int128_type: + case internal::type::uint128_type: + break; +#endif + case internal::type::bool_type: + return vis(arg.value_.bool_value); + case internal::type::char_type: + return vis(arg.value_.char_value); + case internal::type::float_type: + return vis(arg.value_.float_value); + case internal::type::double_type: + return vis(arg.value_.double_value); + case internal::type::long_double_type: + return vis(arg.value_.long_double_value); + case internal::type::cstring_type: + return vis(arg.value_.string.data); + case internal::type::string_type: + return vis(basic_string_view(arg.value_.string.data, + arg.value_.string.size)); + case internal::type::pointer_type: + return vis(arg.value_.pointer); + case internal::type::custom_type: + return vis(typename basic_format_arg::handle(arg.value_.custom)); + } + return vis(monostate()); +} + +namespace internal { +// A map from argument names to their values for named arguments. +template class arg_map { + private: + using char_type = typename Context::char_type; + + struct entry { + basic_string_view name; + basic_format_arg arg; + }; + + entry* map_; + unsigned size_; + + void push_back(value val) { + const auto& named = *val.named_arg; + map_[size_] = {named.name, named.template deserialize()}; + ++size_; + } + + public: + arg_map(const arg_map&) = delete; + void operator=(const arg_map&) = delete; + arg_map() : map_(nullptr), size_(0) {} + void init(const basic_format_args& args); + ~arg_map() { delete[] map_; } + + basic_format_arg find(basic_string_view name) const { + // The list is unsorted, so just return the first matching name. + for (entry *it = map_, *end = map_ + size_; it != end; ++it) { + if (it->name == name) return it->arg; + } + return {}; + } +}; + +// A type-erased reference to an std::locale to avoid heavy include. +class locale_ref { + private: + const void* locale_; // A type-erased pointer to std::locale. + + public: + locale_ref() : locale_(nullptr) {} + template explicit locale_ref(const Locale& loc); + + explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; } + + template Locale get() const; +}; + +template constexpr unsigned long long encode_types() { return 0; } + +template +constexpr unsigned long long encode_types() { + return static_cast(mapped_type_constant::value) | + (encode_types() << packed_arg_bits); +} + +template +FMT_CONSTEXPR basic_format_arg make_arg(const T& value) { + basic_format_arg arg; + arg.type_ = mapped_type_constant::value; + arg.value_ = arg_mapper().map(value); + return arg; +} + +// The type template parameter is there to avoid an ODR violation when using +// a fallback formatter in one translation unit and an implicit conversion in +// another (not recommended). +template +inline value make_arg(const T& val) { + return arg_mapper().map(val); +} + +template +inline basic_format_arg make_arg(const T& value) { + return make_arg(value); +} + +template struct is_reference_wrapper : std::false_type {}; + +template +struct is_reference_wrapper> : std::true_type {}; + +class dynamic_arg_list { + // Workaround for clang's -Wweak-vtables. Unlike for regular classes, for + // templates it doesn't complain about inability to deduce single translation + // unit for placing vtable. So storage_node_base is made a fake template. + template struct node { + virtual ~node() = default; + std::unique_ptr> next; + }; + + template struct typed_node : node<> { + T value; + + template + FMT_CONSTEXPR typed_node(const Arg& arg) : value(arg) {} + + template + FMT_CONSTEXPR typed_node(const basic_string_view& arg) + : value(arg.data(), arg.size()) {} + }; + + std::unique_ptr> head_; + + public: + template const T& push(const Arg& arg) { + auto node = std::unique_ptr>(new typed_node(arg)); + auto& value = node->value; + node->next = std::move(head_); + head_ = std::move(node); + return value; + } +}; +} // namespace internal + +// Formatting context. +template class basic_format_context { + public: + /** The character type for the output. */ + using char_type = Char; + + private: + OutputIt out_; + basic_format_args args_; + internal::arg_map map_; + internal::locale_ref loc_; + + public: + using iterator = OutputIt; + using format_arg = basic_format_arg; + using parse_context_type = basic_format_parse_context; + template using formatter_type = formatter; + + basic_format_context(const basic_format_context&) = delete; + void operator=(const basic_format_context&) = delete; + /** + Constructs a ``basic_format_context`` object. References to the arguments are + stored in the object so make sure they have appropriate lifetimes. + */ + basic_format_context(OutputIt out, + basic_format_args ctx_args, + internal::locale_ref loc = internal::locale_ref()) + : out_(out), args_(ctx_args), loc_(loc) {} + + format_arg arg(int id) const { return args_.get(id); } + + // Checks if manual indexing is used and returns the argument with the + // specified name. + format_arg arg(basic_string_view name); + + internal::error_handler error_handler() { return {}; } + void on_error(const char* message) { error_handler().on_error(message); } + + // Returns an iterator to the beginning of the output range. + iterator out() { return out_; } + + // Advances the begin iterator to ``it``. + void advance_to(iterator it) { out_ = it; } + + internal::locale_ref locale() { return loc_; } +}; + +template +using buffer_context = + basic_format_context>, + Char>; +using format_context = buffer_context; +using wformat_context = buffer_context; + +/** + \rst + An array of references to arguments. It can be implicitly converted into + `~fmt::basic_format_args` for passing into type-erased formatting functions + such as `~fmt::vformat`. + \endrst + */ +template +class format_arg_store +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + // Workaround a GCC template argument substitution bug. + : public basic_format_args +#endif +{ + private: + static const size_t num_args = sizeof...(Args); + static const bool is_packed = num_args < internal::max_packed_args; + + using value_type = conditional_t, + basic_format_arg>; + + // If the arguments are not packed, add one more element to mark the end. + value_type data_[num_args + (num_args == 0 ? 1 : 0)]; + + friend class basic_format_args; + + public: + static constexpr unsigned long long types = + is_packed ? internal::encode_types() + : internal::is_unpacked_bit | num_args; + + format_arg_store(const Args&... args) + : +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + basic_format_args(*this), +#endif + data_{internal::make_arg< + is_packed, Context, + internal::mapped_type_constant::value>(args)...} { + } +}; + +/** + \rst + Constructs an `~fmt::format_arg_store` object that contains references to + arguments and can be implicitly converted to `~fmt::format_args`. `Context` + can be omitted in which case it defaults to `~fmt::context`. + See `~fmt::arg` for lifetime considerations. + \endrst + */ +template +inline format_arg_store make_format_args( + const Args&... args) { + return {args...}; +} + +/** + \rst + A dynamic version of `fmt::format_arg_store<>`. + It's equipped with a storage to potentially temporary objects which lifetime + could be shorter than the format arguments object. + + It can be implicitly converted into `~fmt::basic_format_args` for passing + into type-erased formatting functions such as `~fmt::vformat`. + \endrst + */ +template +class dynamic_format_arg_store +#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 + // Workaround a GCC template argument substitution bug. + : public basic_format_args +#endif +{ + private: + using char_type = typename Context::char_type; + + template struct need_copy { + static constexpr internal::type mapped_type = + internal::mapped_type_constant::value; + + enum { + value = !(internal::is_reference_wrapper::value || + std::is_same>::value || + std::is_same>::value || + (mapped_type != internal::type::cstring_type && + mapped_type != internal::type::string_type && + mapped_type != internal::type::custom_type && + mapped_type != internal::type::named_arg_type)) + }; + }; + + template + using stored_type = conditional_t::value, + std::basic_string, T>; + + // Storage of basic_format_arg must be contiguous. + std::vector> data_; + + // Storage of arguments not fitting into basic_format_arg must grow + // without relocation because items in data_ refer to it. + internal::dynamic_arg_list dynamic_args_; + + friend class basic_format_args; + + unsigned long long get_types() const { + return internal::is_unpacked_bit | data_.size(); + } + + template void emplace_arg(const T& arg) { + data_.emplace_back(internal::make_arg(arg)); + } + + public: + /** + \rst + Adds an argument into the dynamic store for later passing to a formating + function. + + Note that custom types and string types (but not string views!) are copied + into the store with dynamic memory (in addition to resizing vector). + + **Example**:: + + fmt::dynamic_format_arg_store store; + store.push_back(42); + store.push_back("abc"); + store.push_back(1.5f); + std::string result = fmt::vformat("{} and {} and {}", store); + \endrst + */ + template void push_back(const T& arg) { + static_assert( + !std::is_base_of, T>::value, + "named arguments are not supported yet"); + if (internal::const_check(need_copy::value)) + emplace_arg(dynamic_args_.push>(arg)); + else + emplace_arg(arg); + } + + /** + Adds a reference to the argument into the dynamic store for later passing to + a formating function. + */ + template void push_back(std::reference_wrapper arg) { + static_assert( + need_copy::value, + "objects of built-in types and string views are always copied"); + emplace_arg(arg.get()); + } +}; + +/** + \rst + A view of a collection of formatting arguments. To avoid lifetime issues it + should only be used as a parameter type in type-erased functions such as + ``vformat``:: + + void vlog(string_view format_str, format_args args); // OK + format_args args = make_format_args(42); // Error: dangling reference + \endrst + */ +template class basic_format_args { + public: + using size_type = int; + using format_arg = basic_format_arg; + + private: + // To reduce compiled code size per formatting function call, types of first + // max_packed_args arguments are passed in the types_ field. + unsigned long long types_; + union { + // If the number of arguments is less than max_packed_args, the argument + // values are stored in values_, otherwise they are stored in args_. + // This is done to reduce compiled code size as storing larger objects + // may require more code (at least on x86-64) even if the same amount of + // data is actually copied to stack. It saves ~10% on the bloat test. + const internal::value* values_; + const format_arg* args_; + }; + + bool is_packed() const { return (types_ & internal::is_unpacked_bit) == 0; } + + internal::type type(int index) const { + int shift = index * internal::packed_arg_bits; + unsigned int mask = (1 << internal::packed_arg_bits) - 1; + return static_cast((types_ >> shift) & mask); + } + + friend class internal::arg_map; + + void set_data(const internal::value* values) { values_ = values; } + void set_data(const format_arg* args) { args_ = args; } + + format_arg do_get(int index) const { + format_arg arg; + if (!is_packed()) { + auto num_args = max_size(); + if (index < num_args) arg = args_[index]; + return arg; + } + if (index > internal::max_packed_args) return arg; + arg.type_ = type(index); + if (arg.type_ == internal::type::none_type) return arg; + internal::value& val = arg.value_; + val = values_[index]; + return arg; + } + + public: + basic_format_args() : types_(0) {} + + /** + \rst + Constructs a `basic_format_args` object from `~fmt::format_arg_store`. + \endrst + */ + template + basic_format_args(const format_arg_store& store) + : types_(store.types) { + set_data(store.data_); + } + + /** + \rst + Constructs a `basic_format_args` object from + `~fmt::dynamic_format_arg_store`. + \endrst + */ + basic_format_args(const dynamic_format_arg_store& store) + : types_(store.get_types()) { + set_data(store.data_.data()); + } + + /** + \rst + Constructs a `basic_format_args` object from a dynamic set of arguments. + \endrst + */ + basic_format_args(const format_arg* args, int count) + : types_(internal::is_unpacked_bit | internal::to_unsigned(count)) { + set_data(args); + } + + /** Returns the argument at specified index. */ + format_arg get(int index) const { + format_arg arg = do_get(index); + if (arg.type_ == internal::type::named_arg_type) + arg = arg.value_.named_arg->template deserialize(); + return arg; + } + + int max_size() const { + unsigned long long max_packed = internal::max_packed_args; + return static_cast(is_packed() ? max_packed + : types_ & ~internal::is_unpacked_bit); + } +}; + +/** An alias to ``basic_format_args``. */ +// It is a separate type rather than an alias to make symbols readable. +struct format_args : basic_format_args { + template + format_args(Args&&... args) + : basic_format_args(static_cast(args)...) {} +}; +struct wformat_args : basic_format_args { + template + wformat_args(Args&&... args) + : basic_format_args(static_cast(args)...) {} +}; + +template struct is_contiguous : std::false_type {}; + +template +struct is_contiguous> : std::true_type {}; + +template +struct is_contiguous> : std::true_type {}; + +namespace internal { + +template +struct is_contiguous_back_insert_iterator : std::false_type {}; +template +struct is_contiguous_back_insert_iterator> + : is_contiguous {}; + +template struct named_arg_base { + basic_string_view name; + + // Serialized value. + mutable char data[sizeof(basic_format_arg>)]; + + named_arg_base(basic_string_view nm) : name(nm) {} + + template basic_format_arg deserialize() const { + basic_format_arg arg; + std::memcpy(&arg, data, sizeof(basic_format_arg)); + return arg; + } +}; + +struct view {}; + +template +struct named_arg : view, named_arg_base { + const T& value; + + named_arg(basic_string_view name, const T& val) + : named_arg_base(name), value(val) {} +}; + +template ::value)> +inline void check_format_string(const S&) { +#if defined(FMT_ENFORCE_COMPILE_STRING) + static_assert(is_compile_string::value, + "FMT_ENFORCE_COMPILE_STRING requires all format strings to " + "utilize FMT_STRING() or fmt()."); +#endif +} +template ::value)> +void check_format_string(S); + +template struct bool_pack; +template +using all_true = + std::is_same, bool_pack>; + +template > +inline format_arg_store, remove_reference_t...> +make_args_checked(const S& format_str, + const remove_reference_t&... args) { + static_assert( + all_true<(!std::is_base_of>::value || + !std::is_reference::value)...>::value, + "passing views as lvalues is disallowed"); + check_format_string(format_str); + return {args...}; +} + +template +std::basic_string vformat( + basic_string_view format_str, + basic_format_args>> args); + +template +typename buffer_context::iterator vformat_to( + buffer& buf, basic_string_view format_str, + basic_format_args>> args); + +template ::value)> +inline void vprint_mojibake(std::FILE*, basic_string_view, const Args&) {} + +FMT_API void vprint_mojibake(std::FILE*, string_view, format_args); +#ifndef _WIN32 +inline void vprint_mojibake(std::FILE*, string_view, format_args) {} +#endif +} // namespace internal + +/** + \rst + Returns a named argument to be used in a formatting function. It should only + be used in a call to a formatting function. + + **Example**:: + + fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23)); + \endrst + */ +template > +inline internal::named_arg arg(const S& name, const T& arg) { + static_assert(internal::is_string::value, ""); + return {name, arg}; +} + +// Disable nested named arguments, e.g. ``arg("a", arg("b", 42))``. +template +void arg(S, internal::named_arg) = delete; + +/** Formats a string and writes the output to ``out``. */ +// GCC 8 and earlier cannot handle std::back_insert_iterator with +// vformat_to(...) overload, so SFINAE on iterator type instead. +template , + FMT_ENABLE_IF( + internal::is_contiguous_back_insert_iterator::value)> +OutputIt vformat_to( + OutputIt out, const S& format_str, + basic_format_args>> args) { + using container = remove_reference_t; + internal::container_buffer buf((internal::get_container(out))); + internal::vformat_to(buf, to_string_view(format_str), args); + return out; +} + +template ::value&& internal::is_string::value)> +inline std::back_insert_iterator format_to( + std::back_insert_iterator out, const S& format_str, + Args&&... args) { + return vformat_to(out, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +template > +inline std::basic_string vformat( + const S& format_str, + basic_format_args>> args) { + return internal::vformat(to_string_view(format_str), args); +} + +/** + \rst + Formats arguments and returns the result as a string. + + **Example**:: + + #include + std::string message = fmt::format("The answer is {}", 42); + \endrst +*/ +// Pass char_t as a default template parameter instead of using +// std::basic_string> to reduce the symbol size. +template > +inline std::basic_string format(const S& format_str, Args&&... args) { + return internal::vformat( + to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +FMT_API void vprint(string_view, format_args); +FMT_API void vprint(std::FILE*, string_view, format_args); + +/** + \rst + Formats ``args`` according to specifications in ``format_str`` and writes the + output to the file ``f``. Strings are assumed to be Unicode-encoded unless the + ``FMT_UNICODE`` macro is set to 0. + + **Example**:: + + fmt::print(stderr, "Don't {}!", "panic"); + \endrst + */ +template > +inline void print(std::FILE* f, const S& format_str, Args&&... args) { + return internal::is_unicode() + ? vprint(f, to_string_view(format_str), + internal::make_args_checked(format_str, args...)) + : internal::vprint_mojibake( + f, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} + +/** + \rst + Formats ``args`` according to specifications in ``format_str`` and writes + the output to ``stdout``. Strings are assumed to be Unicode-encoded unless + the ``FMT_UNICODE`` macro is set to 0. + + **Example**:: + + fmt::print("Elapsed time: {0:.2f} seconds", 1.23); + \endrst + */ +template > +inline void print(const S& format_str, Args&&... args) { + return internal::is_unicode() + ? vprint(to_string_view(format_str), + internal::make_args_checked(format_str, args...)) + : internal::vprint_mojibake( + stdout, to_string_view(format_str), + internal::make_args_checked(format_str, args...)); +} +FMT_END_NAMESPACE + +#endif // FMT_CORE_H_ diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h new file mode 100644 index 0000000000..f632714d81 --- /dev/null +++ b/src/fmt/format-inl.h @@ -0,0 +1,1403 @@ +// Formatting library for C++ - implementation +// +// Copyright (c) 2012 - 2016, Victor Zverovich +// All rights reserved. +// +// For the license information refer to format.h. + +#ifndef FMT_FORMAT_INL_H_ +#define FMT_FORMAT_INL_H_ + +#include +#include +#include +#include +#include +#include // for std::memmove +#include + +#include "format.h" +#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +# include +#endif + +#ifdef _WIN32 +# include +# include +#endif + +#ifdef _MSC_VER +# pragma warning(push) +# pragma warning(disable : 4702) // unreachable code +#endif + +// Dummy implementations of strerror_r and strerror_s called if corresponding +// system functions are not available. +inline fmt::internal::null<> strerror_r(int, char*, ...) { return {}; } +inline fmt::internal::null<> strerror_s(char*, std::size_t, ...) { return {}; } + +FMT_BEGIN_NAMESPACE +namespace internal { + +FMT_FUNC void assert_fail(const char* file, int line, const char* message) { + print(stderr, "{}:{}: assertion failed: {}", file, line, message); + std::abort(); +} + +#ifndef _MSC_VER +# define FMT_SNPRINTF snprintf +#else // _MSC_VER +inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) { + va_list args; + va_start(args, format); + int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args); + va_end(args); + return result; +} +# define FMT_SNPRINTF fmt_snprintf +#endif // _MSC_VER + +// A portable thread-safe version of strerror. +// Sets buffer to point to a string describing the error code. +// This can be either a pointer to a string stored in buffer, +// or a pointer to some static immutable string. +// Returns one of the following values: +// 0 - success +// ERANGE - buffer is not large enough to store the error message +// other - failure +// Buffer should be at least of size 1. +FMT_FUNC int safe_strerror(int error_code, char*& buffer, + std::size_t buffer_size) FMT_NOEXCEPT { + FMT_ASSERT(buffer != nullptr && buffer_size != 0, "invalid buffer"); + + class dispatcher { + private: + int error_code_; + char*& buffer_; + std::size_t buffer_size_; + + // A noop assignment operator to avoid bogus warnings. + void operator=(const dispatcher&) {} + + // Handle the result of XSI-compliant version of strerror_r. + int handle(int result) { + // glibc versions before 2.13 return result in errno. + return result == -1 ? errno : result; + } + + // Handle the result of GNU-specific version of strerror_r. + FMT_MAYBE_UNUSED + int handle(char* message) { + // If the buffer is full then the message is probably truncated. + if (message == buffer_ && strlen(buffer_) == buffer_size_ - 1) + return ERANGE; + buffer_ = message; + return 0; + } + + // Handle the case when strerror_r is not available. + FMT_MAYBE_UNUSED + int handle(internal::null<>) { + return fallback(strerror_s(buffer_, buffer_size_, error_code_)); + } + + // Fallback to strerror_s when strerror_r is not available. + FMT_MAYBE_UNUSED + int fallback(int result) { + // If the buffer is full then the message is probably truncated. + return result == 0 && strlen(buffer_) == buffer_size_ - 1 ? ERANGE + : result; + } + +#if !FMT_MSC_VER + // Fallback to strerror if strerror_r and strerror_s are not available. + int fallback(internal::null<>) { + errno = 0; + buffer_ = strerror(error_code_); + return errno; + } +#endif + + public: + dispatcher(int err_code, char*& buf, std::size_t buf_size) + : error_code_(err_code), buffer_(buf), buffer_size_(buf_size) {} + + int run() { return handle(strerror_r(error_code_, buffer_, buffer_size_)); } + }; + return dispatcher(error_code, buffer, buffer_size).run(); +} + +FMT_FUNC void format_error_code(internal::buffer& out, int error_code, + string_view message) FMT_NOEXCEPT { + // Report error code making sure that the output fits into + // inline_buffer_size to avoid dynamic memory allocation and potential + // bad_alloc. + out.resize(0); + static const char SEP[] = ": "; + static const char ERROR_STR[] = "error "; + // Subtract 2 to account for terminating null characters in SEP and ERROR_STR. + std::size_t error_code_size = sizeof(SEP) + sizeof(ERROR_STR) - 2; + auto abs_value = static_cast>(error_code); + if (internal::is_negative(error_code)) { + abs_value = 0 - abs_value; + ++error_code_size; + } + error_code_size += internal::to_unsigned(internal::count_digits(abs_value)); + internal::writer w(out); + if (message.size() <= inline_buffer_size - error_code_size) { + w.write(message); + w.write(SEP); + } + w.write(ERROR_STR); + w.write(error_code); + assert(out.size() <= inline_buffer_size); +} + +FMT_FUNC void report_error(format_func func, int error_code, + string_view message) FMT_NOEXCEPT { + memory_buffer full_message; + func(full_message, error_code, message); + // Don't use fwrite_fully because the latter may throw. + (void)std::fwrite(full_message.data(), full_message.size(), 1, stderr); + std::fputc('\n', stderr); +} + +// A wrapper around fwrite that throws on error. +FMT_FUNC void fwrite_fully(const void* ptr, size_t size, size_t count, + FILE* stream) { + size_t written = std::fwrite(ptr, size, count, stream); + if (written < count) FMT_THROW(system_error(errno, "cannot write to file")); +} +} // namespace internal + +#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +namespace internal { + +template +locale_ref::locale_ref(const Locale& loc) : locale_(&loc) { + static_assert(std::is_same::value, ""); +} + +template Locale locale_ref::get() const { + static_assert(std::is_same::value, ""); + return locale_ ? *static_cast(locale_) : std::locale(); +} + +template FMT_FUNC std::string grouping_impl(locale_ref loc) { + return std::use_facet>(loc.get()).grouping(); +} +template FMT_FUNC Char thousands_sep_impl(locale_ref loc) { + return std::use_facet>(loc.get()) + .thousands_sep(); +} +template FMT_FUNC Char decimal_point_impl(locale_ref loc) { + return std::use_facet>(loc.get()) + .decimal_point(); +} +} // namespace internal +#else +template +FMT_FUNC std::string internal::grouping_impl(locale_ref) { + return "\03"; +} +template +FMT_FUNC Char internal::thousands_sep_impl(locale_ref) { + return FMT_STATIC_THOUSANDS_SEPARATOR; +} +template +FMT_FUNC Char internal::decimal_point_impl(locale_ref) { + return '.'; +} +#endif + +FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default; +FMT_API FMT_FUNC system_error::~system_error() FMT_NOEXCEPT = default; + +FMT_FUNC void system_error::init(int err_code, string_view format_str, + format_args args) { + error_code_ = err_code; + memory_buffer buffer; + format_system_error(buffer, err_code, vformat(format_str, args)); + std::runtime_error& base = *this; + base = std::runtime_error(to_string(buffer)); +} + +namespace internal { + +template <> FMT_FUNC int count_digits<4>(internal::fallback_uintptr n) { + // fallback_uintptr is always stored in little endian. + int i = static_cast(sizeof(void*)) - 1; + while (i > 0 && n.value[i] == 0) --i; + auto char_digits = std::numeric_limits::digits / 4; + return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1; +} + +template +const char basic_data::digits[] = + "0001020304050607080910111213141516171819" + "2021222324252627282930313233343536373839" + "4041424344454647484950515253545556575859" + "6061626364656667686970717273747576777879" + "8081828384858687888990919293949596979899"; + +template +const char basic_data::hex_digits[] = "0123456789abcdef"; + +#define FMT_POWERS_OF_10(factor) \ + factor * 10, (factor)*100, (factor)*1000, (factor)*10000, (factor)*100000, \ + (factor)*1000000, (factor)*10000000, (factor)*100000000, \ + (factor)*1000000000 + +template +const uint64_t basic_data::powers_of_10_64[] = { + 1, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 10000000000000000000ULL}; + +template +const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, + FMT_POWERS_OF_10(1)}; + +template +const uint64_t basic_data::zero_or_powers_of_10_64[] = { + 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 10000000000000000000ULL}; + +// Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340. +// These are generated by support/compute-powers.py. +template +const uint64_t basic_data::pow10_significands[] = { + 0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76, + 0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df, + 0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c, + 0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5, + 0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57, + 0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7, + 0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e, + 0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996, + 0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126, + 0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053, + 0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f, + 0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b, + 0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06, + 0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb, + 0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000, + 0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984, + 0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068, + 0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8, + 0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758, + 0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85, + 0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d, + 0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25, + 0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2, + 0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a, + 0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410, + 0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129, + 0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85, + 0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841, + 0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b, +}; + +// Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding +// to significands above. +template +const int16_t basic_data::pow10_exponents[] = { + -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954, + -927, -901, -874, -847, -821, -794, -768, -741, -715, -688, -661, + -635, -608, -582, -555, -529, -502, -475, -449, -422, -396, -369, + -343, -316, -289, -263, -236, -210, -183, -157, -130, -103, -77, + -50, -24, 3, 30, 56, 83, 109, 136, 162, 189, 216, + 242, 269, 295, 322, 348, 375, 402, 428, 455, 481, 508, + 534, 561, 588, 614, 641, 667, 694, 720, 747, 774, 800, + 827, 853, 880, 907, 933, 960, 986, 1013, 1039, 1066}; + +template +const char basic_data::foreground_color[] = "\x1b[38;2;"; +template +const char basic_data::background_color[] = "\x1b[48;2;"; +template const char basic_data::reset_color[] = "\x1b[0m"; +template const wchar_t basic_data::wreset_color[] = L"\x1b[0m"; +template const char basic_data::signs[] = {0, '-', '+', ' '}; + +template struct bits { + static FMT_CONSTEXPR_DECL const int value = + static_cast(sizeof(T) * std::numeric_limits::digits); +}; + +class fp; +template fp normalize(fp value); + +// Lower (upper) boundary is a value half way between a floating-point value +// and its predecessor (successor). Boundaries have the same exponent as the +// value so only significands are stored. +struct boundaries { + uint64_t lower; + uint64_t upper; +}; + +// A handmade floating-point number f * pow(2, e). +class fp { + private: + using significand_type = uint64_t; + + public: + significand_type f; + int e; + + // All sizes are in bits. + // Subtract 1 to account for an implicit most significant bit in the + // normalized form. + static FMT_CONSTEXPR_DECL const int double_significand_size = + std::numeric_limits::digits - 1; + static FMT_CONSTEXPR_DECL const uint64_t implicit_bit = + 1ULL << double_significand_size; + static FMT_CONSTEXPR_DECL const int significand_size = + bits::value; + + fp() : f(0), e(0) {} + fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {} + + // Constructs fp from an IEEE754 double. It is a template to prevent compile + // errors on platforms where double is not IEEE754. + template explicit fp(Double d) { assign(d); } + + // Assigns d to this and return true iff predecessor is closer than successor. + template + bool assign(Double d) { + // Assume double is in the format [sign][exponent][significand]. + using limits = std::numeric_limits; + const int exponent_size = + bits::value - double_significand_size - 1; // -1 for sign + const uint64_t significand_mask = implicit_bit - 1; + const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask; + const int exponent_bias = (1 << exponent_size) - limits::max_exponent - 1; + auto u = bit_cast(d); + f = u & significand_mask; + int biased_e = + static_cast((u & exponent_mask) >> double_significand_size); + // Predecessor is closer if d is a normalized power of 2 (f == 0) other than + // the smallest normalized number (biased_e > 1). + bool is_predecessor_closer = f == 0 && biased_e > 1; + if (biased_e != 0) + f += implicit_bit; + else + biased_e = 1; // Subnormals use biased exponent 1 (min exponent). + e = biased_e - exponent_bias - double_significand_size; + return is_predecessor_closer; + } + + template + bool assign(Double) { + *this = fp(); + return false; + } + + // Assigns d to this together with computing lower and upper boundaries, + // where a boundary is a value half way between the number and its predecessor + // (lower) or successor (upper). The upper boundary is normalized and lower + // has the same exponent but may be not normalized. + template boundaries assign_with_boundaries(Double d) { + bool is_lower_closer = assign(d); + fp lower = + is_lower_closer ? fp((f << 2) - 1, e - 2) : fp((f << 1) - 1, e - 1); + // 1 in normalize accounts for the exponent shift above. + fp upper = normalize<1>(fp((f << 1) + 1, e - 1)); + lower.f <<= lower.e - upper.e; + return boundaries{lower.f, upper.f}; + } + + template boundaries assign_float_with_boundaries(Double d) { + assign(d); + constexpr int min_normal_e = std::numeric_limits::min_exponent - + std::numeric_limits::digits; + significand_type half_ulp = 1 << (std::numeric_limits::digits - + std::numeric_limits::digits - 1); + if (min_normal_e > e) half_ulp <<= min_normal_e - e; + fp upper = normalize<0>(fp(f + half_ulp, e)); + fp lower = fp( + f - (half_ulp >> ((f == implicit_bit && e > min_normal_e) ? 1 : 0)), e); + lower.f <<= lower.e - upper.e; + return boundaries{lower.f, upper.f}; + } +}; + +// Normalizes the value converted from double and multiplied by (1 << SHIFT). +template fp normalize(fp value) { + // Handle subnormals. + const auto shifted_implicit_bit = fp::implicit_bit << SHIFT; + while ((value.f & shifted_implicit_bit) == 0) { + value.f <<= 1; + --value.e; + } + // Subtract 1 to account for hidden bit. + const auto offset = + fp::significand_size - fp::double_significand_size - SHIFT - 1; + value.f <<= offset; + value.e -= offset; + return value; +} + +inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; } + +// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking. +inline uint64_t multiply(uint64_t lhs, uint64_t rhs) { +#if FMT_USE_INT128 + auto product = static_cast<__uint128_t>(lhs) * rhs; + auto f = static_cast(product >> 64); + return (static_cast(product) & (1ULL << 63)) != 0 ? f + 1 : f; +#else + // Multiply 32-bit parts of significands. + uint64_t mask = (1ULL << 32) - 1; + uint64_t a = lhs >> 32, b = lhs & mask; + uint64_t c = rhs >> 32, d = rhs & mask; + uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d; + // Compute mid 64-bit of result and round. + uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31); + return ac + (ad >> 32) + (bc >> 32) + (mid >> 32); +#endif +} + +inline fp operator*(fp x, fp y) { return {multiply(x.f, y.f), x.e + y.e + 64}; } + +// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its +// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`. +inline fp get_cached_power(int min_exponent, int& pow10_exponent) { + const int64_t one_over_log2_10 = 0x4d104d42; // round(pow(2, 32) / log2(10)) + int index = static_cast( + ((min_exponent + fp::significand_size - 1) * one_over_log2_10 + + ((int64_t(1) << 32) - 1)) // ceil + >> 32 // arithmetic shift + ); + // Decimal exponent of the first (smallest) cached power of 10. + const int first_dec_exp = -348; + // Difference between 2 consecutive decimal exponents in cached powers of 10. + const int dec_exp_step = 8; + index = (index - first_dec_exp - 1) / dec_exp_step + 1; + pow10_exponent = first_dec_exp + index * dec_exp_step; + return {data::pow10_significands[index], data::pow10_exponents[index]}; +} + +// A simple accumulator to hold the sums of terms in bigint::square if uint128_t +// is not available. +struct accumulator { + uint64_t lower; + uint64_t upper; + + accumulator() : lower(0), upper(0) {} + explicit operator uint32_t() const { return static_cast(lower); } + + void operator+=(uint64_t n) { + lower += n; + if (lower < n) ++upper; + } + void operator>>=(int shift) { + assert(shift == 32); + (void)shift; + lower = (upper << 32) | (lower >> 32); + upper >>= 32; + } +}; + +class bigint { + private: + // A bigint is stored as an array of bigits (big digits), with bigit at index + // 0 being the least significant one. + using bigit = uint32_t; + using double_bigit = uint64_t; + enum { bigits_capacity = 32 }; + basic_memory_buffer bigits_; + int exp_; + + bigit operator[](int index) const { return bigits_[to_unsigned(index)]; } + bigit& operator[](int index) { return bigits_[to_unsigned(index)]; } + + static FMT_CONSTEXPR_DECL const int bigit_bits = bits::value; + + friend struct formatter; + + void subtract_bigits(int index, bigit other, bigit& borrow) { + auto result = static_cast((*this)[index]) - other - borrow; + (*this)[index] = static_cast(result); + borrow = static_cast(result >> (bigit_bits * 2 - 1)); + } + + void remove_leading_zeros() { + int num_bigits = static_cast(bigits_.size()) - 1; + while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits; + bigits_.resize(to_unsigned(num_bigits + 1)); + } + + // Computes *this -= other assuming aligned bigints and *this >= other. + void subtract_aligned(const bigint& other) { + FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints"); + FMT_ASSERT(compare(*this, other) >= 0, ""); + bigit borrow = 0; + int i = other.exp_ - exp_; + for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j) { + subtract_bigits(i, other.bigits_[j], borrow); + } + while (borrow > 0) subtract_bigits(i, 0, borrow); + remove_leading_zeros(); + } + + void multiply(uint32_t value) { + const double_bigit wide_value = value; + bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + double_bigit result = bigits_[i] * wide_value + carry; + bigits_[i] = static_cast(result); + carry = static_cast(result >> bigit_bits); + } + if (carry != 0) bigits_.push_back(carry); + } + + void multiply(uint64_t value) { + const bigit mask = ~bigit(0); + const double_bigit lower = value & mask; + const double_bigit upper = value >> bigit_bits; + double_bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + double_bigit result = bigits_[i] * lower + (carry & mask); + carry = + bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits); + bigits_[i] = static_cast(result); + } + while (carry != 0) { + bigits_.push_back(carry & mask); + carry >>= bigit_bits; + } + } + + public: + bigint() : exp_(0) {} + explicit bigint(uint64_t n) { assign(n); } + ~bigint() { assert(bigits_.capacity() <= bigits_capacity); } + + bigint(const bigint&) = delete; + void operator=(const bigint&) = delete; + + void assign(const bigint& other) { + bigits_.resize(other.bigits_.size()); + auto data = other.bigits_.data(); + std::copy(data, data + other.bigits_.size(), bigits_.data()); + exp_ = other.exp_; + } + + void assign(uint64_t n) { + size_t num_bigits = 0; + do { + bigits_[num_bigits++] = n & ~bigit(0); + n >>= bigit_bits; + } while (n != 0); + bigits_.resize(num_bigits); + exp_ = 0; + } + + int num_bigits() const { return static_cast(bigits_.size()) + exp_; } + + bigint& operator<<=(int shift) { + assert(shift >= 0); + exp_ += shift / bigit_bits; + shift %= bigit_bits; + if (shift == 0) return *this; + bigit carry = 0; + for (size_t i = 0, n = bigits_.size(); i < n; ++i) { + bigit c = bigits_[i] >> (bigit_bits - shift); + bigits_[i] = (bigits_[i] << shift) + carry; + carry = c; + } + if (carry != 0) bigits_.push_back(carry); + return *this; + } + + template bigint& operator*=(Int value) { + FMT_ASSERT(value > 0, ""); + multiply(uint32_or_64_or_128_t(value)); + return *this; + } + + friend int compare(const bigint& lhs, const bigint& rhs) { + int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits(); + if (num_lhs_bigits != num_rhs_bigits) + return num_lhs_bigits > num_rhs_bigits ? 1 : -1; + int i = static_cast(lhs.bigits_.size()) - 1; + int j = static_cast(rhs.bigits_.size()) - 1; + int end = i - j; + if (end < 0) end = 0; + for (; i >= end; --i, --j) { + bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j]; + if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1; + } + if (i != j) return i > j ? 1 : -1; + return 0; + } + + // Returns compare(lhs1 + lhs2, rhs). + friend int add_compare(const bigint& lhs1, const bigint& lhs2, + const bigint& rhs) { + int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits()); + int num_rhs_bigits = rhs.num_bigits(); + if (max_lhs_bigits + 1 < num_rhs_bigits) return -1; + if (max_lhs_bigits > num_rhs_bigits) return 1; + auto get_bigit = [](const bigint& n, int i) -> bigit { + return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0; + }; + double_bigit borrow = 0; + int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_); + for (int i = num_rhs_bigits - 1; i >= min_exp; --i) { + double_bigit sum = + static_cast(get_bigit(lhs1, i)) + get_bigit(lhs2, i); + bigit rhs_bigit = get_bigit(rhs, i); + if (sum > rhs_bigit + borrow) return 1; + borrow = rhs_bigit + borrow - sum; + if (borrow > 1) return -1; + borrow <<= bigit_bits; + } + return borrow != 0 ? -1 : 0; + } + + // Assigns pow(10, exp) to this bigint. + void assign_pow10(int exp) { + assert(exp >= 0); + if (exp == 0) return assign(1); + // Find the top bit. + int bitmask = 1; + while (exp >= bitmask) bitmask <<= 1; + bitmask >>= 1; + // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by + // repeated squaring and multiplication. + assign(5); + bitmask >>= 1; + while (bitmask != 0) { + square(); + if ((exp & bitmask) != 0) *this *= 5; + bitmask >>= 1; + } + *this <<= exp; // Multiply by pow(2, exp) by shifting. + } + + void square() { + basic_memory_buffer n(std::move(bigits_)); + int num_bigits = static_cast(bigits_.size()); + int num_result_bigits = 2 * num_bigits; + bigits_.resize(to_unsigned(num_result_bigits)); + using accumulator_t = conditional_t; + auto sum = accumulator_t(); + for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) { + // Compute bigit at position bigit_index of the result by adding + // cross-product terms n[i] * n[j] such that i + j == bigit_index. + for (int i = 0, j = bigit_index; j >= 0; ++i, --j) { + // Most terms are multiplied twice which can be optimized in the future. + sum += static_cast(n[i]) * n[j]; + } + (*this)[bigit_index] = static_cast(sum); + sum >>= bits::value; // Compute the carry. + } + // Do the same for the top half. + for (int bigit_index = num_bigits; bigit_index < num_result_bigits; + ++bigit_index) { + for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;) + sum += static_cast(n[i++]) * n[j--]; + (*this)[bigit_index] = static_cast(sum); + sum >>= bits::value; + } + --num_result_bigits; + remove_leading_zeros(); + exp_ *= 2; + } + + // Divides this bignum by divisor, assigning the remainder to this and + // returning the quotient. + int divmod_assign(const bigint& divisor) { + FMT_ASSERT(this != &divisor, ""); + if (compare(*this, divisor) < 0) return 0; + int num_bigits = static_cast(bigits_.size()); + FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, ""); + int exp_difference = exp_ - divisor.exp_; + if (exp_difference > 0) { + // Align bigints by adding trailing zeros to simplify subtraction. + bigits_.resize(to_unsigned(num_bigits + exp_difference)); + for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j) + bigits_[j] = bigits_[i]; + std::uninitialized_fill_n(bigits_.data(), exp_difference, 0); + exp_ -= exp_difference; + } + int quotient = 0; + do { + subtract_aligned(divisor); + ++quotient; + } while (compare(*this, divisor) >= 0); + return quotient; + } +}; + +enum class round_direction { unknown, up, down }; + +// Given the divisor (normally a power of 10), the remainder = v % divisor for +// some number v and the error, returns whether v should be rounded up, down, or +// whether the rounding direction can't be determined due to error. +// error should be less than divisor / 2. +inline round_direction get_round_direction(uint64_t divisor, uint64_t remainder, + uint64_t error) { + FMT_ASSERT(remainder < divisor, ""); // divisor - remainder won't overflow. + FMT_ASSERT(error < divisor, ""); // divisor - error won't overflow. + FMT_ASSERT(error < divisor - error, ""); // error * 2 won't overflow. + // Round down if (remainder + error) * 2 <= divisor. + if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2) + return round_direction::down; + // Round up if (remainder - error) * 2 >= divisor. + if (remainder >= error && + remainder - error >= divisor - (remainder - error)) { + return round_direction::up; + } + return round_direction::unknown; +} + +namespace digits { +enum result { + more, // Generate more digits. + done, // Done generating digits. + error // Digit generation cancelled due to an error. +}; +} + +// A version of count_digits optimized for grisu_gen_digits. +inline int grisu_count_digits(uint32_t n) { + if (n < 10) return 1; + if (n < 100) return 2; + if (n < 1000) return 3; + if (n < 10000) return 4; + if (n < 100000) return 5; + if (n < 1000000) return 6; + if (n < 10000000) return 7; + if (n < 100000000) return 8; + if (n < 1000000000) return 9; + return 10; +} + +// Generates output using the Grisu digit-gen algorithm. +// error: the size of the region (lower, upper) outside of which numbers +// definitely do not round to value (Delta in Grisu3). +template +FMT_ALWAYS_INLINE digits::result grisu_gen_digits(fp value, uint64_t error, + int& exp, Handler& handler) { + const fp one(1ULL << -value.e, value.e); + // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be + // zero because it contains a product of two 64-bit numbers with MSB set (due + // to normalization) - 1, shifted right by at most 60 bits. + auto integral = static_cast(value.f >> -one.e); + FMT_ASSERT(integral != 0, ""); + FMT_ASSERT(integral == value.f >> -one.e, ""); + // The fractional part of scaled value (p2 in Grisu) c = value % one. + uint64_t fractional = value.f & (one.f - 1); + exp = grisu_count_digits(integral); // kappa in Grisu. + // Divide by 10 to prevent overflow. + auto result = handler.on_start(data::powers_of_10_64[exp - 1] << -one.e, + value.f / 10, error * 10, exp); + if (result != digits::more) return result; + // Generate digits for the integral part. This can produce up to 10 digits. + do { + uint32_t digit = 0; + auto divmod_integral = [&](uint32_t divisor) { + digit = integral / divisor; + integral %= divisor; + }; + // This optimization by Milo Yip reduces the number of integer divisions by + // one per iteration. + switch (exp) { + case 10: + divmod_integral(1000000000); + break; + case 9: + divmod_integral(100000000); + break; + case 8: + divmod_integral(10000000); + break; + case 7: + divmod_integral(1000000); + break; + case 6: + divmod_integral(100000); + break; + case 5: + divmod_integral(10000); + break; + case 4: + divmod_integral(1000); + break; + case 3: + divmod_integral(100); + break; + case 2: + divmod_integral(10); + break; + case 1: + digit = integral; + integral = 0; + break; + default: + FMT_ASSERT(false, "invalid number of digits"); + } + --exp; + uint64_t remainder = + (static_cast(integral) << -one.e) + fractional; + result = handler.on_digit(static_cast('0' + digit), + data::powers_of_10_64[exp] << -one.e, remainder, + error, exp, true); + if (result != digits::more) return result; + } while (exp > 0); + // Generate digits for the fractional part. + for (;;) { + fractional *= 10; + error *= 10; + char digit = + static_cast('0' + static_cast(fractional >> -one.e)); + fractional &= one.f - 1; + --exp; + result = handler.on_digit(digit, one.f, fractional, error, exp, false); + if (result != digits::more) return result; + } +} + +// The fixed precision digit handler. +struct fixed_handler { + char* buf; + int size; + int precision; + int exp10; + bool fixed; + + digits::result on_start(uint64_t divisor, uint64_t remainder, uint64_t error, + int& exp) { + // Non-fixed formats require at least one digit and no precision adjustment. + if (!fixed) return digits::more; + // Adjust fixed precision by exponent because it is relative to decimal + // point. + precision += exp + exp10; + // Check if precision is satisfied just by leading zeros, e.g. + // format("{:.2f}", 0.001) gives "0.00" without generating any digits. + if (precision > 0) return digits::more; + if (precision < 0) return digits::done; + auto dir = get_round_direction(divisor, remainder, error); + if (dir == round_direction::unknown) return digits::error; + buf[size++] = dir == round_direction::up ? '1' : '0'; + return digits::done; + } + + digits::result on_digit(char digit, uint64_t divisor, uint64_t remainder, + uint64_t error, int, bool integral) { + FMT_ASSERT(remainder < divisor, ""); + buf[size++] = digit; + if (size < precision) return digits::more; + if (!integral) { + // Check if error * 2 < divisor with overflow prevention. + // The check is not needed for the integral part because error = 1 + // and divisor > (1 << 32) there. + if (error >= divisor || error >= divisor - error) return digits::error; + } else { + FMT_ASSERT(error == 1 && divisor > 2, ""); + } + auto dir = get_round_direction(divisor, remainder, error); + if (dir != round_direction::up) + return dir == round_direction::down ? digits::done : digits::error; + ++buf[size - 1]; + for (int i = size - 1; i > 0 && buf[i] > '9'; --i) { + buf[i] = '0'; + ++buf[i - 1]; + } + if (buf[0] > '9') { + buf[0] = '1'; + buf[size++] = '0'; + } + return digits::done; + } +}; + +// The shortest representation digit handler. +struct grisu_shortest_handler { + char* buf; + int size; + // Distance between scaled value and upper bound (wp_W in Grisu3). + uint64_t diff; + + digits::result on_start(uint64_t, uint64_t, uint64_t, int&) { + return digits::more; + } + + // Decrement the generated number approaching value from above. + void round(uint64_t d, uint64_t divisor, uint64_t& remainder, + uint64_t error) { + while ( + remainder < d && error - remainder >= divisor && + (remainder + divisor < d || d - remainder >= remainder + divisor - d)) { + --buf[size - 1]; + remainder += divisor; + } + } + + // Implements Grisu's round_weed. + digits::result on_digit(char digit, uint64_t divisor, uint64_t remainder, + uint64_t error, int exp, bool integral) { + buf[size++] = digit; + if (remainder >= error) return digits::more; + uint64_t unit = integral ? 1 : data::powers_of_10_64[-exp]; + uint64_t up = (diff - 1) * unit; // wp_Wup + round(up, divisor, remainder, error); + uint64_t down = (diff + 1) * unit; // wp_Wdown + if (remainder < down && error - remainder >= divisor && + (remainder + divisor < down || + down - remainder > remainder + divisor - down)) { + return digits::error; + } + return 2 * unit <= remainder && remainder <= error - 4 * unit + ? digits::done + : digits::error; + } +}; + +// Formats value using a variation of the Fixed-Precision Positive +// Floating-Point Printout ((FPP)^2) algorithm by Steele & White: +// https://fmt.dev/p372-steele.pdf. +template +void fallback_format(Double d, buffer& buf, int& exp10) { + bigint numerator; // 2 * R in (FPP)^2. + bigint denominator; // 2 * S in (FPP)^2. + // lower and upper are differences between value and corresponding boundaries. + bigint lower; // (M^- in (FPP)^2). + bigint upper_store; // upper's value if different from lower. + bigint* upper = nullptr; // (M^+ in (FPP)^2). + fp value; + // Shift numerator and denominator by an extra bit or two (if lower boundary + // is closer) to make lower and upper integers. This eliminates multiplication + // by 2 during later computations. + // TODO: handle float + int shift = value.assign(d) ? 2 : 1; + uint64_t significand = value.f << shift; + if (value.e >= 0) { + numerator.assign(significand); + numerator <<= value.e; + lower.assign(1); + lower <<= value.e; + if (shift != 1) { + upper_store.assign(1); + upper_store <<= value.e + 1; + upper = &upper_store; + } + denominator.assign_pow10(exp10); + denominator <<= 1; + } else if (exp10 < 0) { + numerator.assign_pow10(-exp10); + lower.assign(numerator); + if (shift != 1) { + upper_store.assign(numerator); + upper_store <<= 1; + upper = &upper_store; + } + numerator *= significand; + denominator.assign(1); + denominator <<= shift - value.e; + } else { + numerator.assign(significand); + denominator.assign_pow10(exp10); + denominator <<= shift - value.e; + lower.assign(1); + if (shift != 1) { + upper_store.assign(1ULL << 1); + upper = &upper_store; + } + } + if (!upper) upper = &lower; + // Invariant: value == (numerator / denominator) * pow(10, exp10). + bool even = (value.f & 1) == 0; + int num_digits = 0; + char* data = buf.data(); + for (;;) { + int digit = numerator.divmod_assign(denominator); + bool low = compare(numerator, lower) - even < 0; // numerator <[=] lower. + // numerator + upper >[=] pow10: + bool high = add_compare(numerator, *upper, denominator) + even > 0; + data[num_digits++] = static_cast('0' + digit); + if (low || high) { + if (!low) { + ++data[num_digits - 1]; + } else if (high) { + int result = add_compare(numerator, numerator, denominator); + // Round half to even. + if (result > 0 || (result == 0 && (digit % 2) != 0)) + ++data[num_digits - 1]; + } + buf.resize(to_unsigned(num_digits)); + exp10 -= num_digits - 1; + return; + } + numerator *= 10; + lower *= 10; + if (upper != &lower) *upper *= 10; + } +} + +// Formats value using the Grisu algorithm +// (https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf) +// if T is a IEEE754 binary32 or binary64 and snprintf otherwise. +template +int format_float(T value, int precision, float_specs specs, buffer& buf) { + static_assert(!std::is_same::value, ""); + FMT_ASSERT(value >= 0, "value is negative"); + + const bool fixed = specs.format == float_format::fixed; + if (value <= 0) { // <= instead of == to silence a warning. + if (precision <= 0 || !fixed) { + buf.push_back('0'); + return 0; + } + buf.resize(to_unsigned(precision)); + std::uninitialized_fill_n(buf.data(), precision, '0'); + return -precision; + } + + if (!specs.use_grisu) return snprintf_float(value, precision, specs, buf); + + int exp = 0; + const int min_exp = -60; // alpha in Grisu. + int cached_exp10 = 0; // K in Grisu. + if (precision < 0) { + fp fp_value; + auto boundaries = specs.binary32 + ? fp_value.assign_float_with_boundaries(value) + : fp_value.assign_with_boundaries(value); + fp_value = normalize(fp_value); + // Find a cached power of 10 such that multiplying value by it will bring + // the exponent in the range [min_exp, -32]. + const fp cached_pow = get_cached_power( + min_exp - (fp_value.e + fp::significand_size), cached_exp10); + // Multiply value and boundaries by the cached power of 10. + fp_value = fp_value * cached_pow; + boundaries.lower = multiply(boundaries.lower, cached_pow.f); + boundaries.upper = multiply(boundaries.upper, cached_pow.f); + assert(min_exp <= fp_value.e && fp_value.e <= -32); + --boundaries.lower; // \tilde{M}^- - 1 ulp -> M^-_{\downarrow}. + ++boundaries.upper; // \tilde{M}^+ + 1 ulp -> M^+_{\uparrow}. + // Numbers outside of (lower, upper) definitely do not round to value. + grisu_shortest_handler handler{buf.data(), 0, + boundaries.upper - fp_value.f}; + auto result = + grisu_gen_digits(fp(boundaries.upper, fp_value.e), + boundaries.upper - boundaries.lower, exp, handler); + if (result == digits::error) { + exp += handler.size - cached_exp10 - 1; + fallback_format(value, buf, exp); + return exp; + } + buf.resize(to_unsigned(handler.size)); + } else { + if (precision > 17) return snprintf_float(value, precision, specs, buf); + fp normalized = normalize(fp(value)); + const auto cached_pow = get_cached_power( + min_exp - (normalized.e + fp::significand_size), cached_exp10); + normalized = normalized * cached_pow; + fixed_handler handler{buf.data(), 0, precision, -cached_exp10, fixed}; + if (grisu_gen_digits(normalized, 1, exp, handler) == digits::error) + return snprintf_float(value, precision, specs, buf); + int num_digits = handler.size; + if (!fixed) { + // Remove trailing zeros. + while (num_digits > 0 && buf[num_digits - 1] == '0') { + --num_digits; + ++exp; + } + } + buf.resize(to_unsigned(num_digits)); + } + return exp - cached_exp10; +} + +template +int snprintf_float(T value, int precision, float_specs specs, + buffer& buf) { + // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail. + FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer"); + static_assert(!std::is_same::value, ""); + + // Subtract 1 to account for the difference in precision since we use %e for + // both general and exponent format. + if (specs.format == float_format::general || + specs.format == float_format::exp) + precision = (precision >= 0 ? precision : 6) - 1; + + // Build the format string. + enum { max_format_size = 7 }; // Ths longest format is "%#.*Le". + char format[max_format_size]; + char* format_ptr = format; + *format_ptr++ = '%'; + if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#'; + if (precision >= 0) { + *format_ptr++ = '.'; + *format_ptr++ = '*'; + } + if (std::is_same()) *format_ptr++ = 'L'; + *format_ptr++ = specs.format != float_format::hex + ? (specs.format == float_format::fixed ? 'f' : 'e') + : (specs.upper ? 'A' : 'a'); + *format_ptr = '\0'; + + // Format using snprintf. + auto offset = buf.size(); + for (;;) { + auto begin = buf.data() + offset; + auto capacity = buf.capacity() - offset; +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (precision > 100000) + throw std::runtime_error( + "fuzz mode - avoid large allocation inside snprintf"); +#endif + // Suppress the warning about a nonliteral format string. + // Cannot use auto becase of a bug in MinGW (#1532). + int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF; + int result = precision >= 0 + ? snprintf_ptr(begin, capacity, format, precision, value) + : snprintf_ptr(begin, capacity, format, value); + if (result < 0) { + buf.reserve(buf.capacity() + 1); // The buffer will grow exponentially. + continue; + } + auto size = to_unsigned(result); + // Size equal to capacity means that the last character was truncated. + if (size >= capacity) { + buf.reserve(size + offset + 1); // Add 1 for the terminating '\0'. + continue; + } + auto is_digit = [](char c) { return c >= '0' && c <= '9'; }; + if (specs.format == float_format::fixed) { + if (precision == 0) { + buf.resize(size); + return 0; + } + // Find and remove the decimal point. + auto end = begin + size, p = end; + do { + --p; + } while (is_digit(*p)); + int fraction_size = static_cast(end - p - 1); + std::memmove(p, p + 1, to_unsigned(fraction_size)); + buf.resize(size - 1); + return -fraction_size; + } + if (specs.format == float_format::hex) { + buf.resize(size + offset); + return 0; + } + // Find and parse the exponent. + auto end = begin + size, exp_pos = end; + do { + --exp_pos; + } while (*exp_pos != 'e'); + char sign = exp_pos[1]; + assert(sign == '+' || sign == '-'); + int exp = 0; + auto p = exp_pos + 2; // Skip 'e' and sign. + do { + assert(is_digit(*p)); + exp = exp * 10 + (*p++ - '0'); + } while (p != end); + if (sign == '-') exp = -exp; + int fraction_size = 0; + if (exp_pos != begin + 1) { + // Remove trailing zeros. + auto fraction_end = exp_pos - 1; + while (*fraction_end == '0') --fraction_end; + // Move the fractional part left to get rid of the decimal point. + fraction_size = static_cast(fraction_end - begin - 1); + std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size)); + } + buf.resize(to_unsigned(fraction_size) + offset + 1); + return exp - fraction_size; + } +} + +// A public domain branchless UTF-8 decoder by Christopher Wellons: +// https://github.com/skeeto/branchless-utf8 +/* Decode the next character, c, from buf, reporting errors in e. + * + * Since this is a branchless decoder, four bytes will be read from the + * buffer regardless of the actual length of the next character. This + * means the buffer _must_ have at least three bytes of zero padding + * following the end of the data stream. + * + * Errors are reported in e, which will be non-zero if the parsed + * character was somehow invalid: invalid byte sequence, non-canonical + * encoding, or a surrogate half. + * + * The function returns a pointer to the next character. When an error + * occurs, this pointer will be a guess that depends on the particular + * error, but it will always advance at least one byte. + */ +FMT_FUNC const char* utf8_decode(const char* buf, uint32_t* c, int* e) { + static const char lengths[] = {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, + 0, 0, 2, 2, 2, 2, 3, 3, 4, 0}; + static const int masks[] = {0x00, 0x7f, 0x1f, 0x0f, 0x07}; + static const uint32_t mins[] = {4194304, 0, 128, 2048, 65536}; + static const int shiftc[] = {0, 18, 12, 6, 0}; + static const int shifte[] = {0, 6, 4, 2, 0}; + + auto s = reinterpret_cast(buf); + int len = lengths[s[0] >> 3]; + + // Compute the pointer to the next character early so that the next + // iteration can start working on the next character. Neither Clang + // nor GCC figure out this reordering on their own. + const char* next = buf + len + !len; + + // Assume a four-byte character and load four bytes. Unused bits are + // shifted out. + *c = uint32_t(s[0] & masks[len]) << 18; + *c |= uint32_t(s[1] & 0x3f) << 12; + *c |= uint32_t(s[2] & 0x3f) << 6; + *c |= uint32_t(s[3] & 0x3f) << 0; + *c >>= shiftc[len]; + + // Accumulate the various error conditions. + *e = (*c < mins[len]) << 6; // non-canonical encoding + *e |= ((*c >> 11) == 0x1b) << 7; // surrogate half? + *e |= (*c > 0x10FFFF) << 8; // out of range? + *e |= (s[1] & 0xc0) >> 2; + *e |= (s[2] & 0xc0) >> 4; + *e |= (s[3]) >> 6; + *e ^= 0x2a; // top two bits of each tail byte correct? + *e >>= shifte[len]; + + return next; +} +} // namespace internal + +template <> struct formatter { + format_parse_context::iterator parse(format_parse_context& ctx) { + return ctx.begin(); + } + + format_context::iterator format(const internal::bigint& n, + format_context& ctx) { + auto out = ctx.out(); + bool first = true; + for (auto i = n.bigits_.size(); i > 0; --i) { + auto value = n.bigits_[i - 1u]; + if (first) { + out = format_to(out, "{:x}", value); + first = false; + continue; + } + out = format_to(out, "{:08x}", value); + } + if (n.exp_ > 0) + out = format_to(out, "p{}", n.exp_ * internal::bigint::bigit_bits); + return out; + } +}; + +FMT_FUNC internal::utf8_to_utf16::utf8_to_utf16(string_view s) { + auto transcode = [this](const char* p) { + auto cp = uint32_t(); + auto error = 0; + p = utf8_decode(p, &cp, &error); + if (error != 0) FMT_THROW(std::runtime_error("invalid utf8")); + if (cp <= 0xFFFF) { + buffer_.push_back(static_cast(cp)); + } else { + cp -= 0x10000; + buffer_.push_back(static_cast(0xD800 + (cp >> 10))); + buffer_.push_back(static_cast(0xDC00 + (cp & 0x3FF))); + } + return p; + }; + auto p = s.data(); + const size_t block_size = 4; // utf8_decode always reads blocks of 4 chars. + if (s.size() >= block_size) { + for (auto end = p + s.size() - block_size + 1; p < end;) p = transcode(p); + } + if (auto num_chars_left = s.data() + s.size() - p) { + char buf[2 * block_size - 1] = {}; + memcpy(buf, p, to_unsigned(num_chars_left)); + p = buf; + do { + p = transcode(p); + } while (p - buf < num_chars_left); + } + buffer_.push_back(0); +} + +FMT_FUNC void format_system_error(internal::buffer& out, int error_code, + string_view message) FMT_NOEXCEPT { + FMT_TRY { + memory_buffer buf; + buf.resize(inline_buffer_size); + for (;;) { + char* system_message = &buf[0]; + int result = + internal::safe_strerror(error_code, system_message, buf.size()); + if (result == 0) { + internal::writer w(out); + w.write(message); + w.write(": "); + w.write(system_message); + return; + } + if (result != ERANGE) + break; // Can't get error message, report error code instead. + buf.resize(buf.size() * 2); + } + } + FMT_CATCH(...) {} + format_error_code(out, error_code, message); +} + +FMT_FUNC void internal::error_handler::on_error(const char* message) { + FMT_THROW(format_error(message)); +} + +FMT_FUNC void report_system_error(int error_code, + fmt::string_view message) FMT_NOEXCEPT { + report_error(format_system_error, error_code, message); +} + +FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) { + memory_buffer buffer; + internal::vformat_to(buffer, format_str, + basic_format_args>(args)); +#ifdef _WIN32 + auto fd = _fileno(f); + if (_isatty(fd)) { + internal::utf8_to_utf16 u16(string_view(buffer.data(), buffer.size())); + auto written = DWORD(); + if (!WriteConsoleW(reinterpret_cast(_get_osfhandle(fd)), + u16.c_str(), static_cast(u16.size()), &written, + nullptr)) { + FMT_THROW(format_error("failed to write to console")); + } + return; + } +#endif + internal::fwrite_fully(buffer.data(), 1, buffer.size(), f); +} + +#ifdef _WIN32 +// Print assuming legacy (non-Unicode) encoding. +FMT_FUNC void internal::vprint_mojibake(std::FILE* f, string_view format_str, + format_args args) { + memory_buffer buffer; + internal::vformat_to(buffer, format_str, + basic_format_args>(args)); + fwrite_fully(buffer.data(), 1, buffer.size(), f); +} +#endif + +FMT_FUNC void vprint(string_view format_str, format_args args) { + vprint(stdout, format_str, args); +} + +FMT_END_NAMESPACE + +#ifdef _MSC_VER +# pragma warning(pop) +#endif + +#endif // FMT_FORMAT_INL_H_ diff --git a/src/fmt/format.h b/src/fmt/format.h new file mode 100644 index 0000000000..4e96539fa2 --- /dev/null +++ b/src/fmt/format.h @@ -0,0 +1,3648 @@ +/* + Formatting library for C++ + + Copyright (c) 2012 - present, Victor Zverovich + + 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 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. + + --- Optional exception to the license --- + + As an exception, if, as a result of your compiling your source code, portions + of this Software are embedded into a machine-executable object form of such + source code, you may redistribute such embedded portions in such object form + without including the above copyright and permission notices. + */ + +#ifndef FMT_FORMAT_H_ +#define FMT_FORMAT_H_ + +#include +#include +#include +#include +#include +#include +#include + +#include "core.h" + +#ifdef FMT_DEPRECATED_INCLUDE_OS +# include "os.h" +#endif + +#ifdef __INTEL_COMPILER +# define FMT_ICC_VERSION __INTEL_COMPILER +#elif defined(__ICL) +# define FMT_ICC_VERSION __ICL +#else +# define FMT_ICC_VERSION 0 +#endif + +#ifdef __NVCC__ +# define FMT_CUDA_VERSION (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__) +#else +# define FMT_CUDA_VERSION 0 +#endif + +#ifdef __has_builtin +# define FMT_HAS_BUILTIN(x) __has_builtin(x) +#else +# define FMT_HAS_BUILTIN(x) 0 +#endif + +#if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_NOINLINE __attribute__((noinline)) +#else +# define FMT_NOINLINE +#endif + +#if __cplusplus == 201103L || __cplusplus == 201402L +# if defined(__clang__) +# define FMT_FALLTHROUGH [[clang::fallthrough]] +# elif FMT_GCC_VERSION >= 700 && !defined(__PGI) +# define FMT_FALLTHROUGH [[gnu::fallthrough]] +# else +# define FMT_FALLTHROUGH +# endif +#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough) || \ + (defined(_MSVC_LANG) && _MSVC_LANG >= 201703L) +# define FMT_FALLTHROUGH [[fallthrough]] +#else +# define FMT_FALLTHROUGH +#endif + +#ifndef FMT_THROW +# if FMT_EXCEPTIONS +# if FMT_MSC_VER || FMT_NVCC +FMT_BEGIN_NAMESPACE +namespace internal { +template inline void do_throw(const Exception& x) { + // Silence unreachable code warnings in MSVC and NVCC because these + // are nearly impossible to fix in a generic code. + volatile bool b = true; + if (b) throw x; +} +} // namespace internal +FMT_END_NAMESPACE +# define FMT_THROW(x) internal::do_throw(x) +# else +# define FMT_THROW(x) throw x +# endif +# else +# define FMT_THROW(x) \ + do { \ + static_cast(sizeof(x)); \ + FMT_ASSERT(false, ""); \ + } while (false) +# endif +#endif + +#if FMT_EXCEPTIONS +# define FMT_TRY try +# define FMT_CATCH(x) catch (x) +#else +# define FMT_TRY if (true) +# define FMT_CATCH(x) if (false) +#endif + +#ifndef FMT_USE_USER_DEFINED_LITERALS +// For Intel and NVIDIA compilers both they and the system gcc/msc support UDLs. +# if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \ + FMT_MSC_VER >= 1900) && \ + (!(FMT_ICC_VERSION || FMT_CUDA_VERSION) || FMT_ICC_VERSION >= 1500 || \ + FMT_CUDA_VERSION >= 700) +# define FMT_USE_USER_DEFINED_LITERALS 1 +# else +# define FMT_USE_USER_DEFINED_LITERALS 0 +# endif +#endif + +#ifndef FMT_USE_UDL_TEMPLATE +// EDG front end based compilers (icc, nvcc) and GCC < 6.4 do not propertly +// support UDL templates and GCC >= 9 warns about them. +# if FMT_USE_USER_DEFINED_LITERALS && FMT_ICC_VERSION == 0 && \ + FMT_CUDA_VERSION == 0 && \ + ((FMT_GCC_VERSION >= 604 && FMT_GCC_VERSION <= 900 && \ + __cplusplus >= 201402L) || \ + FMT_CLANG_VERSION >= 304) +# define FMT_USE_UDL_TEMPLATE 1 +# else +# define FMT_USE_UDL_TEMPLATE 0 +# endif +#endif + +#ifndef FMT_USE_FLOAT +# define FMT_USE_FLOAT 1 +#endif + +#ifndef FMT_USE_DOUBLE +# define FMT_USE_DOUBLE 1 +#endif + +#ifndef FMT_USE_LONG_DOUBLE +# define FMT_USE_LONG_DOUBLE 1 +#endif + +// __builtin_clz is broken in clang with Microsoft CodeGen: +// https://github.com/fmtlib/fmt/issues/519 +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clz)) && !FMT_MSC_VER +# define FMT_BUILTIN_CLZ(n) __builtin_clz(n) +#endif +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clzll)) && !FMT_MSC_VER +# define FMT_BUILTIN_CLZLL(n) __builtin_clzll(n) +#endif + +// Some compilers masquerade as both MSVC and GCC-likes or otherwise support +// __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the +// MSVC intrinsics if the clz and clzll builtins are not available. +#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(_MANAGED) +# include // _BitScanReverse, _BitScanReverse64 + +FMT_BEGIN_NAMESPACE +namespace internal { +// Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning. +# ifndef __clang__ +# pragma intrinsic(_BitScanReverse) +# endif +inline uint32_t clz(uint32_t x) { + unsigned long r = 0; + _BitScanReverse(&r, x); + + FMT_ASSERT(x != 0, ""); + // Static analysis complains about using uninitialized data + // "r", but the only way that can happen is if "x" is 0, + // which the callers guarantee to not happen. +# pragma warning(suppress : 6102) + return 31 - r; +} +# define FMT_BUILTIN_CLZ(n) internal::clz(n) + +# if defined(_WIN64) && !defined(__clang__) +# pragma intrinsic(_BitScanReverse64) +# endif + +inline uint32_t clzll(uint64_t x) { + unsigned long r = 0; +# ifdef _WIN64 + _BitScanReverse64(&r, x); +# else + // Scan the high 32 bits. + if (_BitScanReverse(&r, static_cast(x >> 32))) return 63 - (r + 32); + + // Scan the low 32 bits. + _BitScanReverse(&r, static_cast(x)); +# endif + + FMT_ASSERT(x != 0, ""); + // Static analysis complains about using uninitialized data + // "r", but the only way that can happen is if "x" is 0, + // which the callers guarantee to not happen. +# pragma warning(suppress : 6102) + return 63 - r; +} +# define FMT_BUILTIN_CLZLL(n) internal::clzll(n) +} // namespace internal +FMT_END_NAMESPACE +#endif + +// Enable the deprecated numeric alignment. +#ifndef FMT_NUMERIC_ALIGN +# define FMT_NUMERIC_ALIGN 1 +#endif + +// Enable the deprecated percent specifier. +#ifndef FMT_DEPRECATED_PERCENT +# define FMT_DEPRECATED_PERCENT 0 +#endif + +FMT_BEGIN_NAMESPACE +namespace internal { + +// An equivalent of `*reinterpret_cast(&source)` that doesn't have +// undefined behavior (e.g. due to type aliasing). +// Example: uint64_t d = bit_cast(2.718); +template +inline Dest bit_cast(const Source& source) { + static_assert(sizeof(Dest) == sizeof(Source), "size mismatch"); + Dest dest; + std::memcpy(&dest, &source, sizeof(dest)); + return dest; +} + +inline bool is_big_endian() { + const auto u = 1u; + struct bytes { + char data[sizeof(u)]; + }; + return bit_cast(u).data[0] == 0; +} + +// A fallback implementation of uintptr_t for systems that lack it. +struct fallback_uintptr { + unsigned char value[sizeof(void*)]; + + fallback_uintptr() = default; + explicit fallback_uintptr(const void* p) { + *this = bit_cast(p); + if (is_big_endian()) { + for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j) + std::swap(value[i], value[j]); + } + } +}; +#ifdef UINTPTR_MAX +using uintptr_t = ::uintptr_t; +inline uintptr_t to_uintptr(const void* p) { return bit_cast(p); } +#else +using uintptr_t = fallback_uintptr; +inline fallback_uintptr to_uintptr(const void* p) { + return fallback_uintptr(p); +} +#endif + +// Returns the largest possible value for type T. Same as +// std::numeric_limits::max() but shorter and not affected by the max macro. +template constexpr T max_value() { + return (std::numeric_limits::max)(); +} +template constexpr int num_bits() { + return std::numeric_limits::digits; +} +template <> constexpr int num_bits() { + return static_cast(sizeof(void*) * + std::numeric_limits::digits); +} + +// An approximation of iterator_t for pre-C++20 systems. +template +using iterator_t = decltype(std::begin(std::declval())); + +// Detect the iterator category of *any* given type in a SFINAE-friendly way. +// Unfortunately, older implementations of std::iterator_traits are not safe +// for use in a SFINAE-context. +template +struct iterator_category : std::false_type {}; + +template struct iterator_category { + using type = std::random_access_iterator_tag; +}; + +template +struct iterator_category> { + using type = typename It::iterator_category; +}; + +// Detect if *any* given type models the OutputIterator concept. +template class is_output_iterator { + // Check for mutability because all iterator categories derived from + // std::input_iterator_tag *may* also meet the requirements of an + // OutputIterator, thereby falling into the category of 'mutable iterators' + // [iterator.requirements.general] clause 4. The compiler reveals this + // property only at the point of *actually dereferencing* the iterator! + template + static decltype(*(std::declval())) test(std::input_iterator_tag); + template static char& test(std::output_iterator_tag); + template static const char& test(...); + + using type = decltype(test(typename iterator_category::type{})); + + public: + enum { value = !std::is_const>::value }; +}; + +// A workaround for std::string not having mutable data() until C++17. +template inline Char* get_data(std::basic_string& s) { + return &s[0]; +} +template +inline typename Container::value_type* get_data(Container& c) { + return c.data(); +} + +#if defined(_SECURE_SCL) && _SECURE_SCL +// Make a checked iterator to avoid MSVC warnings. +template using checked_ptr = stdext::checked_array_iterator; +template checked_ptr make_checked(T* p, std::size_t size) { + return {p, size}; +} +#else +template using checked_ptr = T*; +template inline T* make_checked(T* p, std::size_t) { return p; } +#endif + +template ::value)> +inline checked_ptr reserve( + std::back_insert_iterator& it, std::size_t n) { + Container& c = get_container(it); + std::size_t size = c.size(); + c.resize(size + n); + return make_checked(get_data(c) + size, n); +} + +template +inline Iterator& reserve(Iterator& it, std::size_t) { + return it; +} + +// An output iterator that counts the number of objects written to it and +// discards them. +class counting_iterator { + private: + std::size_t count_; + + public: + using iterator_category = std::output_iterator_tag; + using difference_type = std::ptrdiff_t; + using pointer = void; + using reference = void; + using _Unchecked_type = counting_iterator; // Mark iterator as checked. + + struct value_type { + template void operator=(const T&) {} + }; + + counting_iterator() : count_(0) {} + + std::size_t count() const { return count_; } + + counting_iterator& operator++() { + ++count_; + return *this; + } + + counting_iterator operator++(int) { + auto it = *this; + ++*this; + return it; + } + + value_type operator*() const { return {}; } +}; + +template class truncating_iterator_base { + protected: + OutputIt out_; + std::size_t limit_; + std::size_t count_; + + truncating_iterator_base(OutputIt out, std::size_t limit) + : out_(out), limit_(limit), count_(0) {} + + public: + using iterator_category = std::output_iterator_tag; + using value_type = typename std::iterator_traits::value_type; + using difference_type = void; + using pointer = void; + using reference = void; + using _Unchecked_type = + truncating_iterator_base; // Mark iterator as checked. + + OutputIt base() const { return out_; } + std::size_t count() const { return count_; } +}; + +// An output iterator that truncates the output and counts the number of objects +// written to it. +template ::value_type>::type> +class truncating_iterator; + +template +class truncating_iterator + : public truncating_iterator_base { + mutable typename truncating_iterator_base::value_type blackhole_; + + public: + using value_type = typename truncating_iterator_base::value_type; + + truncating_iterator(OutputIt out, std::size_t limit) + : truncating_iterator_base(out, limit) {} + + truncating_iterator& operator++() { + if (this->count_++ < this->limit_) ++this->out_; + return *this; + } + + truncating_iterator operator++(int) { + auto it = *this; + ++*this; + return it; + } + + value_type& operator*() const { + return this->count_ < this->limit_ ? *this->out_ : blackhole_; + } +}; + +template +class truncating_iterator + : public truncating_iterator_base { + public: + truncating_iterator(OutputIt out, std::size_t limit) + : truncating_iterator_base(out, limit) {} + + template truncating_iterator& operator=(T val) { + if (this->count_++ < this->limit_) *this->out_++ = val; + return *this; + } + + truncating_iterator& operator++() { return *this; } + truncating_iterator& operator++(int) { return *this; } + truncating_iterator& operator*() { return *this; } +}; + +// A range with the specified output iterator and value type. +template +class output_range { + private: + OutputIt it_; + + public: + using value_type = T; + using iterator = OutputIt; + struct sentinel {}; + + explicit output_range(OutputIt it) : it_(it) {} + OutputIt begin() const { return it_; } + sentinel end() const { return {}; } // Sentinel is not used yet. +}; + +template +inline size_t count_code_points(basic_string_view s) { + return s.size(); +} + +// Counts the number of code points in a UTF-8 string. +inline size_t count_code_points(basic_string_view s) { + const char* data = s.data(); + size_t num_code_points = 0; + for (size_t i = 0, size = s.size(); i != size; ++i) { + if ((data[i] & 0xc0) != 0x80) ++num_code_points; + } + return num_code_points; +} + +inline size_t count_code_points(basic_string_view s) { + return count_code_points(basic_string_view( + reinterpret_cast(s.data()), s.size())); +} + +template +inline size_t code_point_index(basic_string_view s, size_t n) { + size_t size = s.size(); + return n < size ? n : size; +} + +// Calculates the index of the nth code point in a UTF-8 string. +inline size_t code_point_index(basic_string_view s, size_t n) { + const char8_type* data = s.data(); + size_t num_code_points = 0; + for (size_t i = 0, size = s.size(); i != size; ++i) { + if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) { + return i; + } + } + return s.size(); +} + +inline char8_type to_char8_t(char c) { return static_cast(c); } + +template +using needs_conversion = bool_constant< + std::is_same::value_type, + char>::value && + std::is_same::value>; + +template ::value)> +OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) { + return std::copy(begin, end, it); +} + +template ::value)> +OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) { + return std::transform(begin, end, it, to_char8_t); +} + +#ifndef FMT_USE_GRISU +# define FMT_USE_GRISU 1 +#endif + +template constexpr bool use_grisu() { + return FMT_USE_GRISU && std::numeric_limits::is_iec559 && + sizeof(T) <= sizeof(double); +} + +template +template +void buffer::append(const U* begin, const U* end) { + std::size_t new_size = size_ + to_unsigned(end - begin); + reserve(new_size); + std::uninitialized_copy(begin, end, make_checked(ptr_, capacity_) + size_); + size_ = new_size; +} +} // namespace internal + +// A range with an iterator appending to a buffer. +template +class buffer_range : public internal::output_range< + std::back_insert_iterator>, T> { + public: + using iterator = std::back_insert_iterator>; + using internal::output_range::output_range; + buffer_range(internal::buffer& buf) + : internal::output_range(std::back_inserter(buf)) {} +}; + +class FMT_DEPRECATED u8string_view + : public basic_string_view { + public: + u8string_view(const char* s) + : basic_string_view( + reinterpret_cast(s)) {} + u8string_view(const char* s, size_t count) FMT_NOEXCEPT + : basic_string_view( + reinterpret_cast(s), count) {} +}; + +#if FMT_USE_USER_DEFINED_LITERALS +inline namespace literals { +FMT_DEPRECATED inline basic_string_view operator"" _u( + const char* s, std::size_t n) { + return {reinterpret_cast(s), n}; +} +} // namespace literals +#endif + +// The number of characters to store in the basic_memory_buffer object itself +// to avoid dynamic memory allocation. +enum { inline_buffer_size = 500 }; + +/** + \rst + A dynamically growing memory buffer for trivially copyable/constructible types + with the first ``SIZE`` elements stored in the object itself. + + You can use one of the following type aliases for common character types: + + +----------------+------------------------------+ + | Type | Definition | + +================+==============================+ + | memory_buffer | basic_memory_buffer | + +----------------+------------------------------+ + | wmemory_buffer | basic_memory_buffer | + +----------------+------------------------------+ + + **Example**:: + + fmt::memory_buffer out; + format_to(out, "The answer is {}.", 42); + + This will append the following output to the ``out`` object: + + .. code-block:: none + + The answer is 42. + + The output can be converted to an ``std::string`` with ``to_string(out)``. + \endrst + */ +template > +class basic_memory_buffer : private Allocator, public internal::buffer { + private: + T store_[SIZE]; + + // Deallocate memory allocated by the buffer. + void deallocate() { + T* data = this->data(); + if (data != store_) Allocator::deallocate(data, this->capacity()); + } + + protected: + void grow(std::size_t size) FMT_OVERRIDE; + + public: + using value_type = T; + using const_reference = const T&; + + explicit basic_memory_buffer(const Allocator& alloc = Allocator()) + : Allocator(alloc) { + this->set(store_, SIZE); + } + ~basic_memory_buffer() FMT_OVERRIDE { deallocate(); } + + private: + // Move data from other to this buffer. + void move(basic_memory_buffer& other) { + Allocator &this_alloc = *this, &other_alloc = other; + this_alloc = std::move(other_alloc); + T* data = other.data(); + std::size_t size = other.size(), capacity = other.capacity(); + if (data == other.store_) { + this->set(store_, capacity); + std::uninitialized_copy(other.store_, other.store_ + size, + internal::make_checked(store_, capacity)); + } else { + this->set(data, capacity); + // Set pointer to the inline array so that delete is not called + // when deallocating. + other.set(other.store_, 0); + } + this->resize(size); + } + + public: + /** + \rst + Constructs a :class:`fmt::basic_memory_buffer` object moving the content + of the other object to it. + \endrst + */ + basic_memory_buffer(basic_memory_buffer&& other) FMT_NOEXCEPT { move(other); } + + /** + \rst + Moves the content of the other ``basic_memory_buffer`` object to this one. + \endrst + */ + basic_memory_buffer& operator=(basic_memory_buffer&& other) FMT_NOEXCEPT { + FMT_ASSERT(this != &other, ""); + deallocate(); + move(other); + return *this; + } + + // Returns a copy of the allocator associated with this buffer. + Allocator get_allocator() const { return *this; } +}; + +template +void basic_memory_buffer::grow(std::size_t size) { +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (size > 1000) throw std::runtime_error("fuzz mode - won't grow that much"); +#endif + std::size_t old_capacity = this->capacity(); + std::size_t new_capacity = old_capacity + old_capacity / 2; + if (size > new_capacity) new_capacity = size; + T* old_data = this->data(); + T* new_data = std::allocator_traits::allocate(*this, new_capacity); + // The following code doesn't throw, so the raw pointer above doesn't leak. + std::uninitialized_copy(old_data, old_data + this->size(), + internal::make_checked(new_data, new_capacity)); + this->set(new_data, new_capacity); + // deallocate must not throw according to the standard, but even if it does, + // the buffer already uses the new storage and will deallocate it in + // destructor. + if (old_data != store_) Allocator::deallocate(old_data, old_capacity); +} + +using memory_buffer = basic_memory_buffer; +using wmemory_buffer = basic_memory_buffer; + +/** A formatting error such as invalid format string. */ +FMT_CLASS_API +class FMT_API format_error : public std::runtime_error { + public: + explicit format_error(const char* message) : std::runtime_error(message) {} + explicit format_error(const std::string& message) + : std::runtime_error(message) {} + format_error(const format_error&) = default; + format_error& operator=(const format_error&) = default; + format_error(format_error&&) = default; + format_error& operator=(format_error&&) = default; + ~format_error() FMT_NOEXCEPT FMT_OVERRIDE; +}; + +namespace internal { + +// Returns true if value is negative, false otherwise. +// Same as `value < 0` but doesn't produce warnings if T is an unsigned type. +template ::is_signed)> +FMT_CONSTEXPR bool is_negative(T value) { + return value < 0; +} +template ::is_signed)> +FMT_CONSTEXPR bool is_negative(T) { + return false; +} + +template ::value)> +FMT_CONSTEXPR bool is_supported_floating_point(T) { + return (std::is_same::value && FMT_USE_FLOAT) || + (std::is_same::value && FMT_USE_DOUBLE) || + (std::is_same::value && FMT_USE_LONG_DOUBLE); +} + +// Smallest of uint32_t, uint64_t, uint128_t that is large enough to +// represent all values of T. +template +using uint32_or_64_or_128_t = conditional_t< + std::numeric_limits::digits <= 32, uint32_t, + conditional_t::digits <= 64, uint64_t, uint128_t>>; + +// Static data is placed in this class template for the header-only config. +template struct FMT_EXTERN_TEMPLATE_API basic_data { + static const uint64_t powers_of_10_64[]; + static const uint32_t zero_or_powers_of_10_32[]; + static const uint64_t zero_or_powers_of_10_64[]; + static const uint64_t pow10_significands[]; + static const int16_t pow10_exponents[]; + static const char digits[]; + static const char hex_digits[]; + static const char foreground_color[]; + static const char background_color[]; + static const char reset_color[5]; + static const wchar_t wreset_color[5]; + static const char signs[]; +}; + +FMT_EXTERN template struct basic_data; + +// This is a struct rather than an alias to avoid shadowing warnings in gcc. +struct data : basic_data<> {}; + +#ifdef FMT_BUILTIN_CLZLL +// Returns the number of decimal digits in n. Leading zeros are not counted +// except for n == 0 in which case count_digits returns 1. +inline int count_digits(uint64_t n) { + // Based on http://graphics.stanford.edu/~seander/bithacks.html#IntegerLog10 + // and the benchmark https://github.com/localvoid/cxx-benchmark-count-digits. + int t = (64 - FMT_BUILTIN_CLZLL(n | 1)) * 1233 >> 12; + return t - (n < data::zero_or_powers_of_10_64[t]) + 1; +} +#else +// Fallback version of count_digits used when __builtin_clz is not available. +inline int count_digits(uint64_t n) { + int count = 1; + for (;;) { + // Integer division is slow so do it for a group of four digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + if (n < 10) return count; + if (n < 100) return count + 1; + if (n < 1000) return count + 2; + if (n < 10000) return count + 3; + n /= 10000u; + count += 4; + } +} +#endif + +#if FMT_USE_INT128 +inline int count_digits(uint128_t n) { + int count = 1; + for (;;) { + // Integer division is slow so do it for a group of four digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + if (n < 10) return count; + if (n < 100) return count + 1; + if (n < 1000) return count + 2; + if (n < 10000) return count + 3; + n /= 10000U; + count += 4; + } +} +#endif + +// Counts the number of digits in n. BITS = log2(radix). +template inline int count_digits(UInt n) { + int num_digits = 0; + do { + ++num_digits; + } while ((n >>= BITS) != 0); + return num_digits; +} + +template <> int count_digits<4>(internal::fallback_uintptr n); + +#if FMT_GCC_VERSION || FMT_CLANG_VERSION +# define FMT_ALWAYS_INLINE inline __attribute__((always_inline)) +#else +# define FMT_ALWAYS_INLINE +#endif + +#ifdef FMT_BUILTIN_CLZ +// Optional version of count_digits for better performance on 32-bit platforms. +inline int count_digits(uint32_t n) { + int t = (32 - FMT_BUILTIN_CLZ(n | 1)) * 1233 >> 12; + return t - (n < data::zero_or_powers_of_10_32[t]) + 1; +} +#endif + +template FMT_API std::string grouping_impl(locale_ref loc); +template inline std::string grouping(locale_ref loc) { + return grouping_impl(loc); +} +template <> inline std::string grouping(locale_ref loc) { + return grouping_impl(loc); +} + +template FMT_API Char thousands_sep_impl(locale_ref loc); +template inline Char thousands_sep(locale_ref loc) { + return Char(thousands_sep_impl(loc)); +} +template <> inline wchar_t thousands_sep(locale_ref loc) { + return thousands_sep_impl(loc); +} + +template FMT_API Char decimal_point_impl(locale_ref loc); +template inline Char decimal_point(locale_ref loc) { + return Char(decimal_point_impl(loc)); +} +template <> inline wchar_t decimal_point(locale_ref loc) { + return decimal_point_impl(loc); +} + +// Formats a decimal unsigned integer value writing into buffer. +// add_thousands_sep is called after writing each char to add a thousands +// separator if necessary. +template +inline Char* format_decimal(Char* buffer, UInt value, int num_digits, + F add_thousands_sep) { + FMT_ASSERT(num_digits >= 0, "invalid digit count"); + buffer += num_digits; + Char* end = buffer; + while (value >= 100) { + // Integer division is slow so do it for a group of two digits instead + // of for every digit. The idea comes from the talk by Alexandrescu + // "Three Optimization Tips for C++". See speed-test for a comparison. + auto index = static_cast((value % 100) * 2); + value /= 100; + *--buffer = static_cast(data::digits[index + 1]); + add_thousands_sep(buffer); + *--buffer = static_cast(data::digits[index]); + add_thousands_sep(buffer); + } + if (value < 10) { + *--buffer = static_cast('0' + value); + return end; + } + auto index = static_cast(value * 2); + *--buffer = static_cast(data::digits[index + 1]); + add_thousands_sep(buffer); + *--buffer = static_cast(data::digits[index]); + return end; +} + +template constexpr int digits10() FMT_NOEXCEPT { + return std::numeric_limits::digits10; +} +template <> constexpr int digits10() FMT_NOEXCEPT { return 38; } +template <> constexpr int digits10() FMT_NOEXCEPT { return 38; } + +template +inline Iterator format_decimal(Iterator out, UInt value, int num_digits, + F add_thousands_sep) { + FMT_ASSERT(num_digits >= 0, "invalid digit count"); + // Buffer should be large enough to hold all digits (<= digits10 + 1). + enum { max_size = digits10() + 1 }; + Char buffer[2 * max_size]; + auto end = format_decimal(buffer, value, num_digits, add_thousands_sep); + return internal::copy_str(buffer, end, out); +} + +template +inline It format_decimal(It out, UInt value, int num_digits) { + return format_decimal(out, value, num_digits, [](Char*) {}); +} + +template +inline Char* format_uint(Char* buffer, UInt value, int num_digits, + bool upper = false) { + buffer += num_digits; + Char* end = buffer; + do { + const char* digits = upper ? "0123456789ABCDEF" : data::hex_digits; + unsigned digit = (value & ((1 << BASE_BITS) - 1)); + *--buffer = static_cast(BASE_BITS < 4 ? static_cast('0' + digit) + : digits[digit]); + } while ((value >>= BASE_BITS) != 0); + return end; +} + +template +Char* format_uint(Char* buffer, internal::fallback_uintptr n, int num_digits, + bool = false) { + auto char_digits = std::numeric_limits::digits / 4; + int start = (num_digits + char_digits - 1) / char_digits - 1; + if (int start_digits = num_digits % char_digits) { + unsigned value = n.value[start--]; + buffer = format_uint(buffer, value, start_digits); + } + for (; start >= 0; --start) { + unsigned value = n.value[start]; + buffer += char_digits; + auto p = buffer; + for (int i = 0; i < char_digits; ++i) { + unsigned digit = (value & ((1 << BASE_BITS) - 1)); + *--p = static_cast(data::hex_digits[digit]); + value >>= BASE_BITS; + } + } + return buffer; +} + +template +inline It format_uint(It out, UInt value, int num_digits, bool upper = false) { + // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1). + char buffer[num_bits() / BASE_BITS + 1]; + format_uint(buffer, value, num_digits, upper); + return internal::copy_str(buffer, buffer + num_digits, out); +} + +// A converter from UTF-8 to UTF-16. +class utf8_to_utf16 { + private: + wmemory_buffer buffer_; + + public: + FMT_API explicit utf8_to_utf16(string_view s); + operator wstring_view() const { return {&buffer_[0], size()}; } + size_t size() const { return buffer_.size() - 1; } + const wchar_t* c_str() const { return &buffer_[0]; } + std::wstring str() const { return {&buffer_[0], size()}; } +}; + +template struct null {}; + +// Workaround an array initialization issue in gcc 4.8. +template struct fill_t { + private: + enum { max_size = 4 }; + Char data_[max_size]; + unsigned char size_; + + public: + FMT_CONSTEXPR void operator=(basic_string_view s) { + auto size = s.size(); + if (size > max_size) { + FMT_THROW(format_error("invalid fill")); + return; + } + for (size_t i = 0; i < size; ++i) data_[i] = s[i]; + size_ = static_cast(size); + } + + size_t size() const { return size_; } + const Char* data() const { return data_; } + + FMT_CONSTEXPR Char& operator[](size_t index) { return data_[index]; } + FMT_CONSTEXPR const Char& operator[](size_t index) const { + return data_[index]; + } + + static FMT_CONSTEXPR fill_t make() { + auto fill = fill_t(); + fill[0] = Char(' '); + fill.size_ = 1; + return fill; + } +}; +} // namespace internal + +// We cannot use enum classes as bit fields because of a gcc bug +// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414. +namespace align { +enum type { none, left, right, center, numeric }; +} +using align_t = align::type; + +namespace sign { +enum type { none, minus, plus, space }; +} +using sign_t = sign::type; + +// Format specifiers for built-in and string types. +template struct basic_format_specs { + int width; + int precision; + char type; + align_t align : 4; + sign_t sign : 3; + bool alt : 1; // Alternate form ('#'). + internal::fill_t fill; + + constexpr basic_format_specs() + : width(0), + precision(-1), + type(0), + align(align::none), + sign(sign::none), + alt(false), + fill(internal::fill_t::make()) {} +}; + +using format_specs = basic_format_specs; + +namespace internal { + +// A floating-point presentation format. +enum class float_format : unsigned char { + general, // General: exponent notation or fixed point based on magnitude. + exp, // Exponent notation with the default precision of 6, e.g. 1.2e-3. + fixed, // Fixed point with the default precision of 6, e.g. 0.0012. + hex +}; + +struct float_specs { + int precision; + float_format format : 8; + sign_t sign : 8; + bool upper : 1; + bool locale : 1; + bool percent : 1; + bool binary32 : 1; + bool use_grisu : 1; + bool showpoint : 1; +}; + +// Writes the exponent exp in the form "[+-]d{2,3}" to buffer. +template It write_exponent(int exp, It it) { + FMT_ASSERT(-10000 < exp && exp < 10000, "exponent out of range"); + if (exp < 0) { + *it++ = static_cast('-'); + exp = -exp; + } else { + *it++ = static_cast('+'); + } + if (exp >= 100) { + const char* top = data::digits + (exp / 100) * 2; + if (exp >= 1000) *it++ = static_cast(top[0]); + *it++ = static_cast(top[1]); + exp %= 100; + } + const char* d = data::digits + exp * 2; + *it++ = static_cast(d[0]); + *it++ = static_cast(d[1]); + return it; +} + +template class float_writer { + private: + // The number is given as v = digits_ * pow(10, exp_). + const char* digits_; + int num_digits_; + int exp_; + size_t size_; + float_specs specs_; + Char decimal_point_; + + template It prettify(It it) const { + // pow(10, full_exp - 1) <= v <= pow(10, full_exp). + int full_exp = num_digits_ + exp_; + if (specs_.format == float_format::exp) { + // Insert a decimal point after the first digit and add an exponent. + *it++ = static_cast(*digits_); + int num_zeros = specs_.precision - num_digits_; + if (num_digits_ > 1 || specs_.showpoint) *it++ = decimal_point_; + it = copy_str(digits_ + 1, digits_ + num_digits_, it); + if (num_zeros > 0 && specs_.showpoint) + it = std::fill_n(it, num_zeros, static_cast('0')); + *it++ = static_cast(specs_.upper ? 'E' : 'e'); + return write_exponent(full_exp - 1, it); + } + if (num_digits_ <= full_exp) { + // 1234e7 -> 12340000000[.0+] + it = copy_str(digits_, digits_ + num_digits_, it); + it = std::fill_n(it, full_exp - num_digits_, static_cast('0')); + if (specs_.showpoint || specs_.precision < 0) { + *it++ = decimal_point_; + int num_zeros = specs_.precision - full_exp; + if (num_zeros <= 0) { + if (specs_.format != float_format::fixed) + *it++ = static_cast('0'); + return it; + } +#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION + if (num_zeros > 1000) + throw std::runtime_error("fuzz mode - avoiding excessive cpu use"); +#endif + it = std::fill_n(it, num_zeros, static_cast('0')); + } + } else if (full_exp > 0) { + // 1234e-2 -> 12.34[0+] + it = copy_str(digits_, digits_ + full_exp, it); + if (!specs_.showpoint) { + // Remove trailing zeros. + int num_digits = num_digits_; + while (num_digits > full_exp && digits_[num_digits - 1] == '0') + --num_digits; + if (num_digits != full_exp) *it++ = decimal_point_; + return copy_str(digits_ + full_exp, digits_ + num_digits, it); + } + *it++ = decimal_point_; + it = copy_str(digits_ + full_exp, digits_ + num_digits_, it); + if (specs_.precision > num_digits_) { + // Add trailing zeros. + int num_zeros = specs_.precision - num_digits_; + it = std::fill_n(it, num_zeros, static_cast('0')); + } + } else { + // 1234e-6 -> 0.001234 + *it++ = static_cast('0'); + int num_zeros = -full_exp; + int num_digits = num_digits_; + if (num_digits == 0 && specs_.precision >= 0 && + specs_.precision < num_zeros) { + num_zeros = specs_.precision; + } + // Remove trailing zeros. + if (!specs_.showpoint) + while (num_digits > 0 && digits_[num_digits - 1] == '0') --num_digits; + if (num_zeros != 0 || num_digits != 0 || specs_.showpoint) { + *it++ = decimal_point_; + it = std::fill_n(it, num_zeros, static_cast('0')); + it = copy_str(digits_, digits_ + num_digits, it); + } + } + return it; + } + + public: + float_writer(const char* digits, int num_digits, int exp, float_specs specs, + Char decimal_point) + : digits_(digits), + num_digits_(num_digits), + exp_(exp), + specs_(specs), + decimal_point_(decimal_point) { + int full_exp = num_digits + exp - 1; + int precision = specs.precision > 0 ? specs.precision : 16; + if (specs_.format == float_format::general && + !(full_exp >= -4 && full_exp < precision)) { + specs_.format = float_format::exp; + } + size_ = prettify(counting_iterator()).count(); + size_ += specs.sign ? 1 : 0; + } + + size_t size() const { return size_; } + size_t width() const { return size(); } + + template void operator()(It&& it) { + if (specs_.sign) *it++ = static_cast(data::signs[specs_.sign]); + it = prettify(it); + } +}; + +template +int format_float(T value, int precision, float_specs specs, buffer& buf); + +// Formats a floating-point number with snprintf. +template +int snprintf_float(T value, int precision, float_specs specs, + buffer& buf); + +template T promote_float(T value) { return value; } +inline double promote_float(float value) { return static_cast(value); } + +template +FMT_CONSTEXPR void handle_int_type_spec(char spec, Handler&& handler) { + switch (spec) { + case 0: + case 'd': + handler.on_dec(); + break; + case 'x': + case 'X': + handler.on_hex(); + break; + case 'b': + case 'B': + handler.on_bin(); + break; + case 'o': + handler.on_oct(); + break; + case 'n': + case 'L': + handler.on_num(); + break; + default: + handler.on_error(); + } +} + +template +FMT_CONSTEXPR float_specs parse_float_type_spec( + const basic_format_specs& specs, ErrorHandler&& eh = {}) { + auto result = float_specs(); + result.showpoint = specs.alt; + switch (specs.type) { + case 0: + result.format = float_format::general; + result.showpoint |= specs.precision > 0; + break; + case 'G': + result.upper = true; + FMT_FALLTHROUGH; + case 'g': + result.format = float_format::general; + break; + case 'E': + result.upper = true; + FMT_FALLTHROUGH; + case 'e': + result.format = float_format::exp; + result.showpoint |= specs.precision != 0; + break; + case 'F': + result.upper = true; + FMT_FALLTHROUGH; + case 'f': + result.format = float_format::fixed; + result.showpoint |= specs.precision != 0; + break; +#if FMT_DEPRECATED_PERCENT + case '%': + result.format = float_format::fixed; + result.percent = true; + break; +#endif + case 'A': + result.upper = true; + FMT_FALLTHROUGH; + case 'a': + result.format = float_format::hex; + break; + case 'n': + result.locale = true; + break; + default: + eh.on_error("invalid type specifier"); + break; + } + return result; +} + +template +FMT_CONSTEXPR void handle_char_specs(const basic_format_specs* specs, + Handler&& handler) { + if (!specs) return handler.on_char(); + if (specs->type && specs->type != 'c') return handler.on_int(); + if (specs->align == align::numeric || specs->sign != sign::none || specs->alt) + handler.on_error("invalid format specifier for char"); + handler.on_char(); +} + +template +FMT_CONSTEXPR void handle_cstring_type_spec(Char spec, Handler&& handler) { + if (spec == 0 || spec == 's') + handler.on_string(); + else if (spec == 'p') + handler.on_pointer(); + else + handler.on_error("invalid type specifier"); +} + +template +FMT_CONSTEXPR void check_string_type_spec(Char spec, ErrorHandler&& eh) { + if (spec != 0 && spec != 's') eh.on_error("invalid type specifier"); +} + +template +FMT_CONSTEXPR void check_pointer_type_spec(Char spec, ErrorHandler&& eh) { + if (spec != 0 && spec != 'p') eh.on_error("invalid type specifier"); +} + +template class int_type_checker : private ErrorHandler { + public: + FMT_CONSTEXPR explicit int_type_checker(ErrorHandler eh) : ErrorHandler(eh) {} + + FMT_CONSTEXPR void on_dec() {} + FMT_CONSTEXPR void on_hex() {} + FMT_CONSTEXPR void on_bin() {} + FMT_CONSTEXPR void on_oct() {} + FMT_CONSTEXPR void on_num() {} + + FMT_CONSTEXPR void on_error() { + ErrorHandler::on_error("invalid type specifier"); + } +}; + +template +class char_specs_checker : public ErrorHandler { + private: + char type_; + + public: + FMT_CONSTEXPR char_specs_checker(char type, ErrorHandler eh) + : ErrorHandler(eh), type_(type) {} + + FMT_CONSTEXPR void on_int() { + handle_int_type_spec(type_, int_type_checker(*this)); + } + FMT_CONSTEXPR void on_char() {} +}; + +template +class cstring_type_checker : public ErrorHandler { + public: + FMT_CONSTEXPR explicit cstring_type_checker(ErrorHandler eh) + : ErrorHandler(eh) {} + + FMT_CONSTEXPR void on_string() {} + FMT_CONSTEXPR void on_pointer() {} +}; + +template +void arg_map::init(const basic_format_args& args) { + if (map_) return; + map_ = new entry[internal::to_unsigned(args.max_size())]; + if (args.is_packed()) { + for (int i = 0;; ++i) { + internal::type arg_type = args.type(i); + if (arg_type == internal::type::none_type) return; + if (arg_type == internal::type::named_arg_type) + push_back(args.values_[i]); + } + } + for (int i = 0, n = args.max_size(); i < n; ++i) { + auto type = args.args_[i].type_; + if (type == internal::type::named_arg_type) push_back(args.args_[i].value_); + } +} + +template struct nonfinite_writer { + sign_t sign; + const char* str; + static constexpr size_t str_size = 3; + + size_t size() const { return str_size + (sign ? 1 : 0); } + size_t width() const { return size(); } + + template void operator()(It&& it) const { + if (sign) *it++ = static_cast(data::signs[sign]); + it = copy_str(str, str + str_size, it); + } +}; + +template +FMT_NOINLINE OutputIt fill(OutputIt it, size_t n, const fill_t& fill) { + auto fill_size = fill.size(); + if (fill_size == 1) return std::fill_n(it, n, fill[0]); + for (size_t i = 0; i < n; ++i) it = std::copy_n(fill.data(), fill_size, it); + return it; +} + +// This template provides operations for formatting and writing data into a +// character range. +template class basic_writer { + public: + using char_type = typename Range::value_type; + using iterator = typename Range::iterator; + using format_specs = basic_format_specs; + + private: + iterator out_; // Output iterator. + locale_ref locale_; + + // Attempts to reserve space for n extra characters in the output range. + // Returns a pointer to the reserved range or a reference to out_. + auto reserve(std::size_t n) -> decltype(internal::reserve(out_, n)) { + return internal::reserve(out_, n); + } + + template struct padded_int_writer { + size_t size_; + string_view prefix; + char_type fill; + std::size_t padding; + F f; + + size_t size() const { return size_; } + size_t width() const { return size_; } + + template void operator()(It&& it) const { + if (prefix.size() != 0) + it = copy_str(prefix.begin(), prefix.end(), it); + it = std::fill_n(it, padding, fill); + f(it); + } + }; + + // Writes an integer in the format + // + // where are written by f(it). + template + void write_int(int num_digits, string_view prefix, format_specs specs, F f) { + std::size_t size = prefix.size() + to_unsigned(num_digits); + char_type fill = specs.fill[0]; + std::size_t padding = 0; + if (specs.align == align::numeric) { + auto unsiged_width = to_unsigned(specs.width); + if (unsiged_width > size) { + padding = unsiged_width - size; + size = unsiged_width; + } + } else if (specs.precision > num_digits) { + size = prefix.size() + to_unsigned(specs.precision); + padding = to_unsigned(specs.precision - num_digits); + fill = static_cast('0'); + } + if (specs.align == align::none) specs.align = align::right; + write_padded(specs, padded_int_writer{size, prefix, fill, padding, f}); + } + + // Writes a decimal integer. + template void write_decimal(Int value) { + auto abs_value = static_cast>(value); + bool negative = is_negative(value); + // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer. + if (negative) abs_value = ~abs_value + 1; + int num_digits = count_digits(abs_value); + auto&& it = reserve((negative ? 1 : 0) + static_cast(num_digits)); + if (negative) *it++ = static_cast('-'); + it = format_decimal(it, abs_value, num_digits); + } + + // The handle_int_type_spec handler that writes an integer. + template struct int_writer { + using unsigned_type = uint32_or_64_or_128_t; + + basic_writer& writer; + const Specs& specs; + unsigned_type abs_value; + char prefix[4]; + unsigned prefix_size; + + string_view get_prefix() const { return string_view(prefix, prefix_size); } + + int_writer(basic_writer& w, Int value, const Specs& s) + : writer(w), + specs(s), + abs_value(static_cast(value)), + prefix_size(0) { + if (is_negative(value)) { + prefix[0] = '-'; + ++prefix_size; + abs_value = 0 - abs_value; + } else if (specs.sign != sign::none && specs.sign != sign::minus) { + prefix[0] = specs.sign == sign::plus ? '+' : ' '; + ++prefix_size; + } + } + + struct dec_writer { + unsigned_type abs_value; + int num_digits; + + template void operator()(It&& it) const { + it = internal::format_decimal(it, abs_value, num_digits); + } + }; + + void on_dec() { + int num_digits = count_digits(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + dec_writer{abs_value, num_digits}); + } + + struct hex_writer { + int_writer& self; + int num_digits; + + template void operator()(It&& it) const { + it = format_uint<4, char_type>(it, self.abs_value, num_digits, + self.specs.type != 'x'); + } + }; + + void on_hex() { + if (specs.alt) { + prefix[prefix_size++] = '0'; + prefix[prefix_size++] = specs.type; + } + int num_digits = count_digits<4>(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + hex_writer{*this, num_digits}); + } + + template struct bin_writer { + unsigned_type abs_value; + int num_digits; + + template void operator()(It&& it) const { + it = format_uint(it, abs_value, num_digits); + } + }; + + void on_bin() { + if (specs.alt) { + prefix[prefix_size++] = '0'; + prefix[prefix_size++] = static_cast(specs.type); + } + int num_digits = count_digits<1>(abs_value); + writer.write_int(num_digits, get_prefix(), specs, + bin_writer<1>{abs_value, num_digits}); + } + + void on_oct() { + int num_digits = count_digits<3>(abs_value); + if (specs.alt && specs.precision <= num_digits && abs_value != 0) { + // Octal prefix '0' is counted as a digit, so only add it if precision + // is not greater than the number of digits. + prefix[prefix_size++] = '0'; + } + writer.write_int(num_digits, get_prefix(), specs, + bin_writer<3>{abs_value, num_digits}); + } + + enum { sep_size = 1 }; + + struct num_writer { + unsigned_type abs_value; + int size; + const std::string& groups; + char_type sep; + + template void operator()(It&& it) const { + basic_string_view s(&sep, sep_size); + // Index of a decimal digit with the least significant digit having + // index 0. + int digit_index = 0; + std::string::const_iterator group = groups.cbegin(); + it = format_decimal( + it, abs_value, size, + [this, s, &group, &digit_index](char_type*& buffer) { + if (*group <= 0 || ++digit_index % *group != 0 || + *group == max_value()) + return; + if (group + 1 != groups.cend()) { + digit_index = 0; + ++group; + } + buffer -= s.size(); + std::uninitialized_copy(s.data(), s.data() + s.size(), + make_checked(buffer, s.size())); + }); + } + }; + + void on_num() { + std::string groups = grouping(writer.locale_); + if (groups.empty()) return on_dec(); + auto sep = thousands_sep(writer.locale_); + if (!sep) return on_dec(); + int num_digits = count_digits(abs_value); + int size = num_digits; + std::string::const_iterator group = groups.cbegin(); + while (group != groups.cend() && num_digits > *group && *group > 0 && + *group != max_value()) { + size += sep_size; + num_digits -= *group; + ++group; + } + if (group == groups.cend()) + size += sep_size * ((num_digits - 1) / groups.back()); + writer.write_int(size, get_prefix(), specs, + num_writer{abs_value, size, groups, sep}); + } + + FMT_NORETURN void on_error() { + FMT_THROW(format_error("invalid type specifier")); + } + }; + + template struct str_writer { + const Char* s; + size_t size_; + + size_t size() const { return size_; } + size_t width() const { + return count_code_points(basic_string_view(s, size_)); + } + + template void operator()(It&& it) const { + it = copy_str(s, s + size_, it); + } + }; + + struct bytes_writer { + string_view bytes; + + size_t size() const { return bytes.size(); } + size_t width() const { return bytes.size(); } + + template void operator()(It&& it) const { + const char* data = bytes.data(); + it = copy_str(data, data + size(), it); + } + }; + + template struct pointer_writer { + UIntPtr value; + int num_digits; + + size_t size() const { return to_unsigned(num_digits) + 2; } + size_t width() const { return size(); } + + template void operator()(It&& it) const { + *it++ = static_cast('0'); + *it++ = static_cast('x'); + it = format_uint<4, char_type>(it, value, num_digits); + } + }; + + public: + explicit basic_writer(Range out, locale_ref loc = locale_ref()) + : out_(out.begin()), locale_(loc) {} + + iterator out() const { return out_; } + + // Writes a value in the format + // + // where is written by f(it). + template void write_padded(const format_specs& specs, F&& f) { + // User-perceived width (in code points). + unsigned width = to_unsigned(specs.width); + size_t size = f.size(); // The number of code units. + size_t num_code_points = width != 0 ? f.width() : size; + if (width <= num_code_points) return f(reserve(size)); + size_t padding = width - num_code_points; + size_t fill_size = specs.fill.size(); + auto&& it = reserve(size + padding * fill_size); + if (specs.align == align::right) { + it = fill(it, padding, specs.fill); + f(it); + } else if (specs.align == align::center) { + std::size_t left_padding = padding / 2; + it = fill(it, left_padding, specs.fill); + f(it); + it = fill(it, padding - left_padding, specs.fill); + } else { + f(it); + it = fill(it, padding, specs.fill); + } + } + + void write(int value) { write_decimal(value); } + void write(long value) { write_decimal(value); } + void write(long long value) { write_decimal(value); } + + void write(unsigned value) { write_decimal(value); } + void write(unsigned long value) { write_decimal(value); } + void write(unsigned long long value) { write_decimal(value); } + +#if FMT_USE_INT128 + void write(int128_t value) { write_decimal(value); } + void write(uint128_t value) { write_decimal(value); } +#endif + + template + void write_int(T value, const Spec& spec) { + handle_int_type_spec(spec.type, int_writer(*this, value, spec)); + } + + template ::value)> + void write(T value, format_specs specs = {}) { + if (const_check(!is_supported_floating_point(value))) { + return; + } + float_specs fspecs = parse_float_type_spec(specs); + fspecs.sign = specs.sign; + if (std::signbit(value)) { // value < 0 is false for NaN so use signbit. + fspecs.sign = sign::minus; + value = -value; + } else if (fspecs.sign == sign::minus) { + fspecs.sign = sign::none; + } + + if (!std::isfinite(value)) { + auto str = std::isinf(value) ? (fspecs.upper ? "INF" : "inf") + : (fspecs.upper ? "NAN" : "nan"); + return write_padded(specs, nonfinite_writer{fspecs.sign, str}); + } + + if (specs.align == align::none) { + specs.align = align::right; + } else if (specs.align == align::numeric) { + if (fspecs.sign) { + auto&& it = reserve(1); + *it++ = static_cast(data::signs[fspecs.sign]); + fspecs.sign = sign::none; + if (specs.width != 0) --specs.width; + } + specs.align = align::right; + } + + memory_buffer buffer; + if (fspecs.format == float_format::hex) { + if (fspecs.sign) buffer.push_back(data::signs[fspecs.sign]); + snprintf_float(promote_float(value), specs.precision, fspecs, buffer); + write_padded(specs, str_writer{buffer.data(), buffer.size()}); + return; + } + int precision = specs.precision >= 0 || !specs.type ? specs.precision : 6; + if (fspecs.format == float_format::exp) { + if (precision == max_value()) + FMT_THROW(format_error("number is too big")); + else + ++precision; + } + if (const_check(std::is_same())) fspecs.binary32 = true; + fspecs.use_grisu = use_grisu(); + if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) value *= 100; + int exp = format_float(promote_float(value), precision, fspecs, buffer); + if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) { + buffer.push_back('%'); + --exp; // Adjust decimal place position. + } + fspecs.precision = precision; + char_type point = fspecs.locale ? decimal_point(locale_) + : static_cast('.'); + write_padded(specs, float_writer(buffer.data(), + static_cast(buffer.size()), + exp, fspecs, point)); + } + + void write(char value) { + auto&& it = reserve(1); + *it++ = value; + } + + template ::value)> + void write(Char value) { + auto&& it = reserve(1); + *it++ = value; + } + + void write(string_view value) { + auto&& it = reserve(value.size()); + it = copy_str(value.begin(), value.end(), it); + } + void write(wstring_view value) { + static_assert(std::is_same::value, ""); + auto&& it = reserve(value.size()); + it = std::copy(value.begin(), value.end(), it); + } + + template + void write(const Char* s, std::size_t size, const format_specs& specs) { + write_padded(specs, str_writer{s, size}); + } + + template + void write(basic_string_view s, const format_specs& specs = {}) { + const Char* data = s.data(); + std::size_t size = s.size(); + if (specs.precision >= 0 && to_unsigned(specs.precision) < size) + size = code_point_index(s, to_unsigned(specs.precision)); + write(data, size, specs); + } + + void write_bytes(string_view bytes, const format_specs& specs) { + write_padded(specs, bytes_writer{bytes}); + } + + template + void write_pointer(UIntPtr value, const format_specs* specs) { + int num_digits = count_digits<4>(value); + auto pw = pointer_writer{value, num_digits}; + if (!specs) return pw(reserve(to_unsigned(num_digits) + 2)); + format_specs specs_copy = *specs; + if (specs_copy.align == align::none) specs_copy.align = align::right; + write_padded(specs_copy, pw); + } +}; + +using writer = basic_writer>; + +template struct is_integral : std::is_integral {}; +template <> struct is_integral : std::true_type {}; +template <> struct is_integral : std::true_type {}; + +template +class arg_formatter_base { + public: + using char_type = typename Range::value_type; + using iterator = typename Range::iterator; + using format_specs = basic_format_specs; + + private: + using writer_type = basic_writer; + writer_type writer_; + format_specs* specs_; + + struct char_writer { + char_type value; + + size_t size() const { return 1; } + size_t width() const { return 1; } + + template void operator()(It&& it) const { *it++ = value; } + }; + + void write_char(char_type value) { + if (specs_) + writer_.write_padded(*specs_, char_writer{value}); + else + writer_.write(value); + } + + void write_pointer(const void* p) { + writer_.write_pointer(internal::to_uintptr(p), specs_); + } + + protected: + writer_type& writer() { return writer_; } + FMT_DEPRECATED format_specs* spec() { return specs_; } + format_specs* specs() { return specs_; } + iterator out() { return writer_.out(); } + + void write(bool value) { + string_view sv(value ? "true" : "false"); + specs_ ? writer_.write(sv, *specs_) : writer_.write(sv); + } + + void write(const char_type* value) { + if (!value) { + FMT_THROW(format_error("string pointer is null")); + } else { + auto length = std::char_traits::length(value); + basic_string_view sv(value, length); + specs_ ? writer_.write(sv, *specs_) : writer_.write(sv); + } + } + + public: + arg_formatter_base(Range r, format_specs* s, locale_ref loc) + : writer_(r, loc), specs_(s) {} + + iterator operator()(monostate) { + FMT_ASSERT(false, "invalid argument type"); + return out(); + } + + template ::value)> + iterator operator()(T value) { + if (specs_) + writer_.write_int(value, *specs_); + else + writer_.write(value); + return out(); + } + + iterator operator()(char_type value) { + internal::handle_char_specs( + specs_, char_spec_handler(*this, static_cast(value))); + return out(); + } + + iterator operator()(bool value) { + if (specs_ && specs_->type) return (*this)(value ? 1 : 0); + write(value != 0); + return out(); + } + + template ::value)> + iterator operator()(T value) { + if (const_check(is_supported_floating_point(value))) + writer_.write(value, specs_ ? *specs_ : format_specs()); + else + FMT_ASSERT(false, "unsupported float argument type"); + return out(); + } + + struct char_spec_handler : ErrorHandler { + arg_formatter_base& formatter; + char_type value; + + char_spec_handler(arg_formatter_base& f, char_type val) + : formatter(f), value(val) {} + + void on_int() { + if (formatter.specs_) + formatter.writer_.write_int(value, *formatter.specs_); + else + formatter.writer_.write(value); + } + void on_char() { formatter.write_char(value); } + }; + + struct cstring_spec_handler : internal::error_handler { + arg_formatter_base& formatter; + const char_type* value; + + cstring_spec_handler(arg_formatter_base& f, const char_type* val) + : formatter(f), value(val) {} + + void on_string() { formatter.write(value); } + void on_pointer() { formatter.write_pointer(value); } + }; + + iterator operator()(const char_type* value) { + if (!specs_) return write(value), out(); + internal::handle_cstring_type_spec(specs_->type, + cstring_spec_handler(*this, value)); + return out(); + } + + iterator operator()(basic_string_view value) { + if (specs_) { + internal::check_string_type_spec(specs_->type, internal::error_handler()); + writer_.write(value, *specs_); + } else { + writer_.write(value); + } + return out(); + } + + iterator operator()(const void* value) { + if (specs_) + check_pointer_type_spec(specs_->type, internal::error_handler()); + write_pointer(value); + return out(); + } +}; + +template FMT_CONSTEXPR bool is_name_start(Char c) { + return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || '_' == c; +} + +// Parses the range [begin, end) as an unsigned integer. This function assumes +// that the range is non-empty and the first character is a digit. +template +FMT_CONSTEXPR int parse_nonnegative_int(const Char*& begin, const Char* end, + ErrorHandler&& eh) { + FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); + unsigned value = 0; + // Convert to unsigned to prevent a warning. + constexpr unsigned max_int = max_value(); + unsigned big = max_int / 10; + do { + // Check for overflow. + if (value > big) { + value = max_int + 1; + break; + } + value = value * 10 + unsigned(*begin - '0'); + ++begin; + } while (begin != end && '0' <= *begin && *begin <= '9'); + if (value > max_int) eh.on_error("number is too big"); + return static_cast(value); +} + +template class custom_formatter { + private: + using char_type = typename Context::char_type; + + basic_format_parse_context& parse_ctx_; + Context& ctx_; + + public: + explicit custom_formatter(basic_format_parse_context& parse_ctx, + Context& ctx) + : parse_ctx_(parse_ctx), ctx_(ctx) {} + + bool operator()(typename basic_format_arg::handle h) const { + h.format(parse_ctx_, ctx_); + return true; + } + + template bool operator()(T) const { return false; } +}; + +template +using is_integer = + bool_constant::value && !std::is_same::value && + !std::is_same::value && + !std::is_same::value>; + +template class width_checker { + public: + explicit FMT_CONSTEXPR width_checker(ErrorHandler& eh) : handler_(eh) {} + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T value) { + if (is_negative(value)) handler_.on_error("negative width"); + return static_cast(value); + } + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T) { + handler_.on_error("width is not integer"); + return 0; + } + + private: + ErrorHandler& handler_; +}; + +template class precision_checker { + public: + explicit FMT_CONSTEXPR precision_checker(ErrorHandler& eh) : handler_(eh) {} + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T value) { + if (is_negative(value)) handler_.on_error("negative precision"); + return static_cast(value); + } + + template ::value)> + FMT_CONSTEXPR unsigned long long operator()(T) { + handler_.on_error("precision is not integer"); + return 0; + } + + private: + ErrorHandler& handler_; +}; + +// A format specifier handler that sets fields in basic_format_specs. +template class specs_setter { + public: + explicit FMT_CONSTEXPR specs_setter(basic_format_specs& specs) + : specs_(specs) {} + + FMT_CONSTEXPR specs_setter(const specs_setter& other) + : specs_(other.specs_) {} + + FMT_CONSTEXPR void on_align(align_t align) { specs_.align = align; } + FMT_CONSTEXPR void on_fill(basic_string_view fill) { + specs_.fill = fill; + } + FMT_CONSTEXPR void on_plus() { specs_.sign = sign::plus; } + FMT_CONSTEXPR void on_minus() { specs_.sign = sign::minus; } + FMT_CONSTEXPR void on_space() { specs_.sign = sign::space; } + FMT_CONSTEXPR void on_hash() { specs_.alt = true; } + + FMT_CONSTEXPR void on_zero() { + specs_.align = align::numeric; + specs_.fill[0] = Char('0'); + } + + FMT_CONSTEXPR void on_width(int width) { specs_.width = width; } + FMT_CONSTEXPR void on_precision(int precision) { + specs_.precision = precision; + } + FMT_CONSTEXPR void end_precision() {} + + FMT_CONSTEXPR void on_type(Char type) { + specs_.type = static_cast(type); + } + + protected: + basic_format_specs& specs_; +}; + +template class numeric_specs_checker { + public: + FMT_CONSTEXPR numeric_specs_checker(ErrorHandler& eh, internal::type arg_type) + : error_handler_(eh), arg_type_(arg_type) {} + + FMT_CONSTEXPR void require_numeric_argument() { + if (!is_arithmetic_type(arg_type_)) + error_handler_.on_error("format specifier requires numeric argument"); + } + + FMT_CONSTEXPR void check_sign() { + require_numeric_argument(); + if (is_integral_type(arg_type_) && arg_type_ != type::int_type && + arg_type_ != type::long_long_type && arg_type_ != type::char_type) { + error_handler_.on_error("format specifier requires signed argument"); + } + } + + FMT_CONSTEXPR void check_precision() { + if (is_integral_type(arg_type_) || arg_type_ == type::pointer_type) + error_handler_.on_error("precision not allowed for this argument type"); + } + + private: + ErrorHandler& error_handler_; + internal::type arg_type_; +}; + +// A format specifier handler that checks if specifiers are consistent with the +// argument type. +template class specs_checker : public Handler { + public: + FMT_CONSTEXPR specs_checker(const Handler& handler, internal::type arg_type) + : Handler(handler), checker_(*this, arg_type) {} + + FMT_CONSTEXPR specs_checker(const specs_checker& other) + : Handler(other), checker_(*this, other.arg_type_) {} + + FMT_CONSTEXPR void on_align(align_t align) { + if (align == align::numeric) checker_.require_numeric_argument(); + Handler::on_align(align); + } + + FMT_CONSTEXPR void on_plus() { + checker_.check_sign(); + Handler::on_plus(); + } + + FMT_CONSTEXPR void on_minus() { + checker_.check_sign(); + Handler::on_minus(); + } + + FMT_CONSTEXPR void on_space() { + checker_.check_sign(); + Handler::on_space(); + } + + FMT_CONSTEXPR void on_hash() { + checker_.require_numeric_argument(); + Handler::on_hash(); + } + + FMT_CONSTEXPR void on_zero() { + checker_.require_numeric_argument(); + Handler::on_zero(); + } + + FMT_CONSTEXPR void end_precision() { checker_.check_precision(); } + + private: + numeric_specs_checker checker_; +}; + +template