diff --git a/.github/ISSUE_TEMPLATE/help_request.md b/.github/ISSUE_TEMPLATE/help_request.md index 5e5b3ebffd..bde37650b2 100644 --- a/.github/ISSUE_TEMPLATE/help_request.md +++ b/.github/ISSUE_TEMPLATE/help_request.md @@ -1,6 +1,6 @@ --- name: Request for Help -about: "Don't post help requests here, email the lammps-users mailing list" +about: "Don't post help requests here, post in the LAMMPS forum" title: "" labels: invalid assignees: '' @@ -8,8 +8,9 @@ assignees: '' --- Please **do not** post requests for help (e.g. with installing or using LAMMPS) here. -Instead send an e-mail to the lammps-users mailing list. +Instead, you can post to the LAMMPS category in the Materials Science Community +Discourse forum at: https://matsci.org/lammps/ This issue tracker is for tracking LAMMPS development related issues only. -Thanks for your cooperation. +Thank you in advance for your cooperation. diff --git a/README b/README index bb0f335848..c25506e2c0 100644 --- a/README +++ b/README @@ -16,8 +16,8 @@ National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL) version 2. -The primary author of the code is Steve Plimpton, who can be emailed -at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has +The code is maintained by the LAMMPS development team who can be emailed +at developers@lammps.org. The LAMMPS WWW Site at www.lammps.org has more information about the code and its uses. The LAMMPS distribution includes the following files and directories: diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0aa86efcfb..efdbfa2840 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -7,6 +7,10 @@ cmake_minimum_required(VERSION 3.10) if(POLICY CMP0074) cmake_policy(SET CMP0074 NEW) endif() +# set policy to silence warnings about ignoring ${CMAKE_REQUIRED_LIBRARIES} but use it +if(POLICY CMP0075) + cmake_policy(SET CMP0075 NEW) +endif() # set policy to silence warnings about missing executable permissions in # pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW if(POLICY CMP0109) @@ -385,9 +389,9 @@ pkg_depends(EXTRA-MOLECULE MOLECULE) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) -find_package(OpenMP QUIET) -if(OpenMP_FOUND) - check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) +find_package(OpenMP COMPONENTS CXX QUIET) +if(OpenMP_CXX_FOUND) + check_omp_h_include() if(HAVE_OMP_H_INCLUDE) set(BUILD_OMP_DEFAULT ON) endif() @@ -396,8 +400,8 @@ endif() option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT}) if(BUILD_OMP) - find_package(OpenMP REQUIRED) - check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + find_package(OpenMP COMPONENTS CXX REQUIRED) + check_omp_h_include() if(NOT HAVE_OMP_H_INCLUDE) message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") endif() @@ -727,18 +731,17 @@ list(FIND LANGUAGES "Fortran" _index) if(_index GREATER -1) target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() -set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h - input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h - pair.h pointers.h region.h timer.h universe.h update.h utils.h variable.h) -if(LAMMPS_EXCEPTIONS) - list(APPEND LAMMPS_CXX_HEADERS exceptions.h) -endif() +set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h command.h compute.h dihedral.h domain.h + error.h exceptions.h fix.h force.h group.h improper.h input.h info.h kspace.h lammps.h lattice.h + library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h pair.h + platform.h pointers.h region.h timer.h universe.h update.h utils.h variable.h) +set(LAMMPS_FMT_HEADERS core.h format.h) set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) set_target_properties(lammps PROPERTIES PREFIX "lib") target_include_directories(lammps PUBLIC $) -file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps) +file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt) foreach(_HEADER ${LAMMPS_CXX_HEADERS}) add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER}) add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER}) @@ -747,6 +750,14 @@ foreach(_HEADER ${LAMMPS_CXX_HEADERS}) install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) endif() endforeach() +foreach(_HEADER ${LAMMPS_FMT_HEADERS}) + add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER}) + add_custom_target(fmt_${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER}) + add_dependencies(lammps fmt_${_HEADER}) + if(BUILD_SHARED_LIBS) + install(FILES ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/fmt) + endif() +endforeach() target_include_directories(lammps INTERFACE $) add_library(LAMMPS::lammps ALIAS lammps) get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS) @@ -969,9 +980,6 @@ if(PKG_GPU) endif() message(STATUS "GPU precision: ${GPU_PREC}") endif() -if(PKG_KOKKOS) - message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") -endif() if(PKG_KSPACE) message(STATUS "<<< FFT settings >>> -- Primary FFT lib: ${FFT}") diff --git a/cmake/Modules/FindClangFormat.cmake b/cmake/Modules/FindClangFormat.cmake index 48393f0614..80c3b0d0ae 100644 --- a/cmake/Modules/FindClangFormat.cmake +++ b/cmake/Modules/FindClangFormat.cmake @@ -1,5 +1,10 @@ # Find clang-format find_program(ClangFormat_EXECUTABLE NAMES clang-format + clang-format-15.0 + clang-format-14.0 + clang-format-13.0 + clang-format-12.0 + clang-format-11.0 clang-format-10.0 clang-format-9.0 clang-format-8.0 @@ -14,19 +19,27 @@ if(ClangFormat_EXECUTABLE) OUTPUT_VARIABLE clang_format_version ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) - - if(clang_format_version MATCHES "^clang-format version .*") - # Arch Linux + if(clang_format_version MATCHES "^(Ubuntu |)clang-format version .*") + # Arch Linux output: # clang-format version 10.0.0 - - # Ubuntu 18.04 LTS Output + # + # Ubuntu 18.04 LTS output: # clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final) - string(REGEX REPLACE "clang-format version ([0-9.]+).*" - "\\1" + # + # Ubuntu 20.04 LTS output: + # clang-format version 10.0.0-4ubuntu1 + # + # Ubuntu 22.04 LTS output: + # Ubuntu clang-format version 14.0.0-1ubuntu1 + # + # Fedora 36 output: + # clang-format version 14.0.5 (Fedora 14.0.5-1.fc36) + string(REGEX REPLACE "^(Ubuntu |)clang-format version ([0-9.]+).*" + "\\2" ClangFormat_VERSION "${clang_format_version}") elseif(clang_format_version MATCHES ".*LLVM version .*") - # CentOS 7 Output + # CentOS 7 output: # LLVM (http://llvm.org/): # LLVM version 3.4.2 # Optimized build. diff --git a/cmake/Modules/FindCythonize.cmake b/cmake/Modules/FindCythonize.cmake index 2a4cc753e8..97f0304279 100644 --- a/cmake/Modules/FindCythonize.cmake +++ b/cmake/Modules/FindCythonize.cmake @@ -22,7 +22,7 @@ endif() if(Python_EXECUTABLE) get_filename_component(_python_path ${Python_EXECUTABLE} PATH) find_program(Cythonize_EXECUTABLE - NAMES cythonize3 cythonize cythonize.bat + NAMES cythonize-${Python_VERSION_MAJOR}.${Python_VERSION_MINOR} cythonize3 cythonize cythonize.bat HINTS ${_python_path}) endif() diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 9b75209e16..561f2168e2 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -24,6 +24,21 @@ function(validate_option name values) endif() endfunction(validate_option) +# helper function to check for usable omp.h header +function(check_omp_h_include) + find_package(OpenMP COMPONENTS CXX QUIET) + if(OpenMP_CXX_FOUND) + set(CMAKE_REQUIRED_FLAGS ${OpenMP_CXX_FLAGS}) + set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS}) + set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS}) + set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES}) + check_include_file_cxx(omp.h _have_omp_h) + else() + set(_have_omp_h FALSE) + endif() + set(HAVE_OMP_H_INCLUDE ${_have_omp_h} PARENT_SCOPE) +endfunction() + # helper function for getting the most recently modified file or folder from a glob pattern function(get_newest_file path variable) file(GLOB _dirs ${path}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index b12275ed4f..9b795de3df 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -15,8 +15,9 @@ if(Kokkos_ENABLE_OPENMP) if(NOT BUILD_OMP) message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") else() - if(LAMMPS_OMP_COMPAT_LEVEL LESS 4) - message(FATAL_ERROR "Compiler must support OpenMP 4.0 or later with Kokkos_ENABLE_OPENMP") + # NVHPC does not seem to provide a detectable OpenMP version, but is far beyond version 3.1 + if((OpenMP_CXX_VERSION VERSION_LESS 3.1) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC")) + message(FATAL_ERROR "Compiler must support OpenMP 3.1 or later with Kokkos_ENABLE_OPENMP") endif() endif() endif() @@ -138,6 +139,12 @@ if(PKG_KSPACE) endif() endif() +if(PKG_ML-IAP) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/mliap_data_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/mliap_descriptor_so3_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/mliap_model_linear_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/mliap_so3_kokkos.cpp) +endif() if(PKG_PHONON) list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/dynamical_matrix_kokkos.cpp) diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake index 0e711cde8f..e2685c78dd 100644 --- a/cmake/Modules/Packages/ML-IAP.cmake +++ b/cmake/Modules/Packages/ML-IAP.cmake @@ -2,7 +2,13 @@ set(MLIAP_ENABLE_PYTHON_DEFAULT OFF) if(PKG_PYTHON) find_package(Cythonize QUIET) - if(Cythonize_FOUND) + if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.14) + find_package(Python COMPONENTS NumPy QUIET) + else() + # assume we have NumPy + set(Python_NumPy_FOUND ON) + endif() + if(Cythonize_FOUND AND Python_NumPy_FOUND) set(MLIAP_ENABLE_PYTHON_DEFAULT ON) endif() endif() @@ -11,6 +17,9 @@ option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_EN if(MLIAP_ENABLE_PYTHON) find_package(Cythonize REQUIRED) + if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.14) + find_package(Python COMPONENTS NumPy REQUIRED) + endif() if(NOT PKG_PYTHON) message(FATAL_ERROR "Must enable PYTHON package for including Python support in ML-IAP") endif() diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index c82ba50d01..0159f36c34 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.09.27.fix10Oct.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.10.15.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "766cebcc0e5c4b8430c2f3cd202d9905" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "848ad6a6cc79fa82745927001fb1c9b5" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 56221accab..10e0f38b78 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -58,12 +58,12 @@ if(DOWNLOAD_QUIP) BUILD_COMMAND env QUIP_ARCH=lammps make libquip INSTALL_COMMAND "" BUILD_IN_SOURCE YES - BUILD_BYPRODUCTS /build/lammps/libquip.a + BUILD_BYPRODUCTS /build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX} ) ExternalProject_get_property(quip_build SOURCE_DIR) add_library(LAMMPS::QUIP UNKNOWN IMPORTED) set_target_properties(LAMMPS::QUIP PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/libquip.a" + IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}" INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") target_link_libraries(lammps PRIVATE LAMMPS::QUIP) add_dependencies(LAMMPS::QUIP quip_build) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 1b660a2cc8..e0e4ff0dde 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -47,15 +47,15 @@ if(DOWNLOAD_PLUMED) endif() message(STATUS "PLUMED download requested - we will build our own") if(PLUMED_MODE STREQUAL "STATIC") - set(PLUMED_BUILD_BYPRODUCTS "/lib/libplumed.a") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX}") elseif(PLUMED_MODE STREQUAL "SHARED") - set(PLUMED_BUILD_BYPRODUCTS "/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX};/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX};/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") elseif(PLUMED_MODE STREQUAL "RUNTIME") - set(PLUMED_BUILD_BYPRODUCTS "/lib/libplumedWrapper.a") + set(PLUMED_BUILD_BYPRODUCTS "/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_PREFIX}") endif() - set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.4/plumed-src-2.7.4.tgz" CACHE STRING "URL for PLUMED tarball") - set(PLUMED_MD5 "858e0b6aed173748fc85b6bc8a9dcb3e" CACHE STRING "MD5 checksum of PLUMED tarball") + set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.1/plumed-src-2.8.1.tgz" CACHE STRING "URL for PLUMED tarball") + set(PLUMED_MD5 "6bfe72ebdae63dc38a9ca27d9b0e08f8" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) @@ -78,12 +78,12 @@ if(DOWNLOAD_PLUMED) add_library(LAMMPS::PLUMED UNKNOWN IMPORTED) add_dependencies(LAMMPS::PLUMED plumed_build) if(PLUMED_MODE STREQUAL "STATIC") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumed${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}") elseif(PLUMED_MODE STREQUAL "SHARED") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}") elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumedWrapper.a INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}") + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/${CMAKE_STATIC_LIBRARY_PREFIX}plumedWrapper${CMAKE_STATIC_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}") endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) @@ -96,7 +96,7 @@ else() elseif(PLUMED_MODE STREQUAL "SHARED") include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") diff --git a/cmake/Modules/Packages/VTK.cmake b/cmake/Modules/Packages/VTK.cmake index 8c4445167a..a0de1e0ff4 100644 --- a/cmake/Modules/Packages/VTK.cmake +++ b/cmake/Modules/Packages/VTK.cmake @@ -1,4 +1,9 @@ find_package(VTK REQUIRED NO_MODULE) -include(${VTK_USE_FILE}) target_compile_definitions(lammps PRIVATE -DLAMMPS_VTK) -target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES}) +if (VTK_MAJOR_VERSION VERSION_LESS 9.0) + include(${VTK_USE_FILE}) + target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES}) +else() + target_link_libraries(lammps PRIVATE VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML) + vtk_module_autoinit(TARGETS lammps MODULES VTK::CommonCore VTK::IOCore VTK::CommonDataModel VTK::IOXML VTK::IOLegacy VTK::IOParallelXML) +endif() diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index f1964f3e0f..fce451d803 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -28,10 +28,3 @@ set(MPI_CXX "clang++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "clang" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_CXX "clang++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/gcc.cmake b/cmake/presets/gcc.cmake index cb626ea019..42cd30d149 100644 --- a/cmake/presets/gcc.cmake +++ b/cmake/presets/gcc.cmake @@ -19,11 +19,3 @@ set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Og -g -std=f2003" CACHE STRING "" FORCE) set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE) set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) - -set(OpenMP_C "gcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_CXX "g++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/nvhpc.cmake b/cmake/presets/nvhpc.cmake new file mode 100644 index 0000000000..cfacce17ad --- /dev/null +++ b/cmake/presets/nvhpc.cmake @@ -0,0 +1,9 @@ +# preset that will enable Nvidia HPC SDK compilers with support for MPI and OpenMP (on Linux boxes) + +set(CMAKE_CXX_COMPILER "nvc++" CACHE STRING "" FORCE) +set(CMAKE_C_COMPILER "nvc" CACHE STRING "" FORCE) +set(CMAKE_Fortran_COMPILER "nvfortran" CACHE STRING "" FORCE) +set(MPI_CXX "nvc++" CACHE STRING "" FORCE) +set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +unset(HAVE_OMP_H_INCLUDE CACHE) + diff --git a/cmake/presets/pedantic.cmake b/cmake/presets/pedantic.cmake index 11c74dbaa4..9bc0d036dd 100644 --- a/cmake/presets/pedantic.cmake +++ b/cmake/presets/pedantic.cmake @@ -1,4 +1,4 @@ -# preset that will restore gcc/g++ with support for MPI and OpenMP (on Linux boxes) +# preset that will set gcc/g++ with extra warnings enabled and support for MPI and OpenMP (on Linux boxes) set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE) @@ -17,10 +17,3 @@ set(MPI_Fortran "gfortran" CACHE STRING "" FORCE) set(MPI_Fortran_COMPILER "mpifort" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "gcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_CXX "g++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/pgi.cmake b/cmake/presets/pgi.cmake index 2b7fee7efa..4d499a2429 100644 --- a/cmake/presets/pgi.cmake +++ b/cmake/presets/pgi.cmake @@ -7,10 +7,3 @@ set(MPI_CXX "pgc++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(OpenMP_C "pgcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-mp" CACHE STRING "" FORCE) -set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_CXX "pgc++" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-mp" CACHE STRING "" FORCE) -set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) diff --git a/doc/Makefile b/doc/Makefile index 4bbc252fb6..3a4a71bd54 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -38,16 +38,14 @@ endif # override settings for PIP commands # PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org -#SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E") - # temporarily disable caching so that the hack for the sphinx-tabs extensions to get proper non-html output works -SPHINXEXTRA = -E -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') +SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') # grab list of sources from doxygen config file. # we only want to use explicitly listed files. DOXYFILES = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') -.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check char_check xmlgen fasthtml +.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check xmlgen fasthtml # ------------------------------------------ @@ -89,6 +87,8 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) @$(MAKE) $(MFLAGS) -C graphviz all @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= \ + sphinx-build -E $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ + touch $(RSTDIR)/Fortran.rst ;\ sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ ln -sf Manual.html html/index.html;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ @@ -114,7 +114,9 @@ fasthtml: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) @mkdir -p fasthtml @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= \ - sphinx-build -j 4 -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\ + sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\ + touch $(RSTDIR)/Fortran.rst ;\ + sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\ deactivate ;\ ) @rm -rf fasthtml/_sources @@ -144,6 +146,8 @@ epub: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) @cp src/JPG/*.* epub/JPG @(\ . $(VENV)/bin/activate ;\ + sphinx-build -E $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ + touch $(RSTDIR)/Fortran.rst ;\ sphinx-build $(SPHINXEXTRA) -b epub -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ deactivate ;\ @@ -163,7 +167,9 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) @if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX or latexmk were not found! Please check README for further instructions" 1>&2; exit 1; fi @(\ . $(VENV)/bin/activate ; env PYTHONWARNINGS= \ - sphinx-build $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ + sphinx-build -E $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ + touch $(RSTDIR)/Fortran.rst ;\ + sphinx-build $(SPHINXEXTRA) -b latex -c $(SPHINXCONFIG) -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ rm -f $(BUILDDIR)/doxygen/xml/run.stamp;\ echo "############################################" ;\ rst_anchor_check src/*.rst ;\ diff --git a/doc/lammps.1 b/doc/lammps.1 index e4f0f2a9eb..a9d1e2ce6e 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "15 September 2022" "2022-9-15" +.TH LAMMPS "1" "3 November 2022" "2022-11-3" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 15 September 2022 +\- Molecular Dynamics Simulator. Version 3 November 2022 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 1644c7ea86..102ec67e7e 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -147,6 +147,16 @@ compile and will download and compile a specific recent version of the `Googletest `_ C++ test framework for implementing the tests. +.. admonition:: Software version requirements for testing + :class: note + + The compiler and library version requirements for the testing + framework are more strict than for the main part of LAMMPS. For + example the default GNU C++ and Fortran compilers of RHEL/CentOS 7.x + (version 4.8.x) are not sufficient. The CMake configuration will try + to detect compatible versions and either skip incompatible tests or + stop with an error. + 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:: diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index c15af87dc6..8a5eeaa485 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -234,7 +234,7 @@ LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG``\ , Makefile you use. You can also build the library in one step from the ``lammps/src`` dir, -using a command like these, which simply invoke the ``lib/gpu/Install.py`` +using a command like these, which simply invokes the ``lib/gpu/Install.py`` script with the specified args: .. code-block:: bash @@ -350,7 +350,7 @@ minutes to hours) to build. Of course you only need to do that once.) You can download and build the KIM library manually if you prefer; follow the instructions in ``lib/kim/README``. You can also do this in one step from the lammps/src directory, using a command like - these, which simply invoke the ``lib/kim/Install.py`` script with + these, which simply invokes the ``lib/kim/Install.py`` script with the specified args. .. code-block:: bash @@ -954,7 +954,7 @@ more details. You can download and build the MS-CG library manually if you prefer; follow the instructions in ``lib/mscg/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/mscg/Install.py`` script with the specified args: .. code-block:: bash @@ -1011,7 +1011,7 @@ POEMS package ``lib/poems``\ . You can do this manually if you prefer; follow the instructions in ``lib/poems/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/poems/Install.py`` script with the + which simply invokes the ``lib/poems/Install.py`` script with the specified args: .. code-block:: bash @@ -1100,7 +1100,7 @@ binary package provided by your operating system. You can download and build the Voro++ library manually if you prefer; follow the instructions in ``lib/voronoi/README``. You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/voronoi/Install.py`` script with the specified args: .. code-block:: bash @@ -1179,7 +1179,7 @@ The ATC package requires the MANYBODY package also be installed. ``lib/atc``. You can do this manually if you prefer; follow the instructions in ``lib/atc/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/atc/Install.py`` script with the + which simply invokes the ``lib/atc/Install.py`` script with the specified args: .. code-block:: bash @@ -1230,7 +1230,7 @@ AWPMD package ``lib/awpmd``. You can do this manually if you prefer; follow the instructions in ``lib/awpmd/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/awpmd/Install.py`` script with the + which simply invokes the ``lib/awpmd/Install.py`` script with the specified args: .. code-block:: bash @@ -1293,7 +1293,7 @@ be built for the most part with all major versions of the C++ language. In general, it is safer to use build setting consistent with the rest of LAMMPS. This is best carried out from the LAMMPS src - directory using a command like these, which simply invoke the + directory using a command like these, which simply invokes the ``lib/colvars/Install.py`` script with the specified args: .. code-block:: bash @@ -1334,20 +1334,30 @@ This package depends on the KSPACE package. .. tab:: CMake build - No additional settings are needed besides ``-D PKG_KSPACE=yes`` and ``-D - PKG_ELECTRODE=yes``. + No additional settings are needed besides ``-D PKG_KSPACE=yes`` and + ``-D PKG_ELECTRODE=yes``. .. tab:: Traditional make - The package is activated with ``make yes-KSPACE`` and ``make - yes-ELECTRODE`` + Before building LAMMPS, you must configure the ELECTRODE support + libraries and settings in ``lib/electrode``. You can do this + manually, if you prefer, or do it in one step from the + ``lammps/src`` dir, using a command like these, which simply + invokes the ``lib/electrode/Install.py`` script with the specified + args: + + .. code-block:: bash + + $ make lib-electrode # print help message + $ make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + $ make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - Note that the ``Makefile.lammps`` file has settings for the BLAS and - LAPACK linear algebra libraries. As explained in ``lib/awpmd/README`` - these can either exist on your system, or you can use the files provided - in ``lib/linalg``. In the latter case you also need to build the library - in ``lib/linalg`` with a command like these: + Note that the ``Makefile.lammps`` file has settings for the BLAS + and LAPACK linear algebra libraries. These can either exist on + your system, or you can use the files provided in ``lib/linalg``. + In the latter case you also need to build the library in + ``lib/linalg`` with a command like these: .. code-block:: bash @@ -1356,6 +1366,9 @@ This package depends on the KSPACE package. $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + The package itself is activated with ``make yes-KSPACE`` and + ``make yes-ELECTRODE`` + ---------- .. _ml-pace: @@ -1555,7 +1568,7 @@ the HDF5 library. ``lib/h5md``. You can do this manually if you prefer; follow the instructions in ``lib/h5md/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/h5md/Install.py`` script with the + which simply invokes the ``lib/h5md/Install.py`` script with the specified args: .. code-block:: bash @@ -1611,7 +1624,7 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation You can download and build the *n2p2* library manually if you prefer; follow the instructions in ``lib/hdnnp/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, which - simply invoke the ``lib/hdnnp/Install.py`` script with the specified args: + simply invokes the ``lib/hdnnp/Install.py`` script with the specified args: .. code-block:: bash @@ -1748,7 +1761,7 @@ they will be downloaded the first time this package is installed. Before building LAMMPS, you must build the *mesont* library in ``lib/mesont``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, which simply - invoke the ``lib/mesont/Install.py`` script with the specified + invokes the ``lib/mesont/Install.py`` script with the specified args: .. code-block:: bash @@ -1917,7 +1930,7 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to ``lib/qmmm``. You can do this manually if you prefer; follow the first two steps explained in ``lib/qmmm/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like - these, which simply invoke the ``lib/qmmm/Install.py`` script with + these, which simply invokes the ``lib/qmmm/Install.py`` script with the specified args: .. code-block:: bash @@ -2025,7 +2038,7 @@ To build with this package, you must download and build the You can download and build the ScaFaCoS library manually if you prefer; follow the instructions in ``lib/scafacos/README``. You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/scafacos/Install.py`` script with the specified args: .. code-block:: bash @@ -2069,7 +2082,7 @@ Eigen3 is a template library, so you do not need to build it. You can download the Eigen3 library manually if you prefer; follow the instructions in ``lib/smd/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/smd/Install.py`` script with the + which simply invokes the ``lib/smd/Install.py`` script with the specified args: .. code-block:: bash diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index e800df613a..23930f3f04 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -205,7 +205,7 @@ OPT. * :doc:`mesont/tpm ` * :doc:`mgpt ` * :doc:`mie/cut (g) ` - * :doc:`mliap ` + * :doc:`mliap (k) ` * :doc:`mm3/switch3/coulgauss/long ` * :doc:`momb ` * :doc:`morse (gkot) ` @@ -295,6 +295,7 @@ OPT. * :doc:`vashishta (gko) ` * :doc:`vashishta/table (o) ` * :doc:`wf/cut ` + * :doc:`ylz ` * :doc:`yukawa (gko) ` * :doc:`yukawa/colloid (go) ` * :doc:`zbl (gko) ` diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 091312d68e..90a138d2cf 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -7,7 +7,7 @@ source files provided as a supplement to a publication) that are written for an older version of LAMMPS and thus need to be updated to be compatible with the current version of LAMMPS. Due to the active development of LAMMPS it is likely to always be incomplete. Please -contact developer@lammps.org in case you run across an issue that is not +contact developers@lammps.org in case you run across an issue that is not (yet) listed here. Please also review the latest information about the LAMMPS :doc:`programming style conventions `, especially if you are considering to submit the updated version for inclusion into diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 28254e056c..ec54a594d1 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -1,11 +1,12 @@ -The ``LIBLAMMPS`` Fortran Module -******************************** +The :f:mod:`LIBLAMMPS` Fortran Module +************************************* -The ``LIBLAMMPS`` module provides an interface to call LAMMPS from Fortran. -It is based on the LAMMPS C library interface and -requires a Fortran 2003-compatible compiler to be compiled. It is -designed to be self-contained and not require any support functions -written in C, C++, or Fortran other than those in the C library interface. +The :f:mod:`LIBLAMMPS` module provides an interface to call LAMMPS from +Fortran. It is based on the LAMMPS C library interface and requires a +fully Fortran 2003-compatible compiler to be compiled. It is designed +to be self-contained and not require any support functions written in C, +C++, or Fortran other than those in the C library interface and the module +itself. While C libraries have a defined binary interface (ABI) and can thus be used from multiple compiler versions from different vendors as long @@ -21,17 +22,17 @@ for a simple program using the Fortran interface would be: mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps Please note that the MPI compiler wrapper is only required when the -calling the library from an MPI-parallelized program. Otherwise, using the -fortran compiler (gfortran, ifort, flang, etc.) will suffice. It may be -necessary to link to additional libraries, depending on how LAMMPS was -configured and whether the LAMMPS library :doc:`was compiled as a static -or dynamic library `. +calling the library from an MPI-parallelized program. Otherwise, using +the plain Fortran compiler (gfortran, ifort, flang, etc.) will suffice. +It may be necessary to link to additional libraries, depending on how +LAMMPS was configured and whether the LAMMPS library :doc:`was compiled +as a static or dynamic library `. If the LAMMPS library itself has been compiled with MPI support, the resulting executable will still be able to run LAMMPS in parallel with ``mpirun``, ``mpiexec`` or equivalent. Please also note that the order of the source files matters: the ``lammps.f90`` file needs to be -compiled first, since it provides the ``LIBLAMMPS`` module that is +compiled first, since it provides the :f:mod:`LIBLAMMPS` module that is imported by the Fortran code that uses the interface. A working example can be found together with equivalent examples in C and C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution. @@ -145,10 +146,10 @@ Below is a small demonstration of the uses of the different functions: PROGRAM testcmd USE LIBLAMMPS - TYPE(lammps) :: lmp - CHARACTER(len=512) :: cmds - CHARACTER(len=40), ALLOCATABLE :: cmdlist(:) - CHARACTER(len=10) :: trimmed + TYPE(lammps) :: lmp + CHARACTER(LEN=512) :: cmds + CHARACTER(LEN=40), ALLOCATABLE :: cmdlist(:) + CHARACTER(LEN=10) :: trimmed INTEGER :: i lmp = lammps() @@ -227,49 +228,146 @@ Below is an example demonstrating some of the possible uses. --------------- -The ``LIBLAMMPS`` module API -**************************** +The :f:mod:`LIBLAMMPS` module API +********************************* + +.. f:module:: LIBLAMMPS Below are the detailed descriptions of definitions and interfaces -of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS. +of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. + +.. f:currentmodule:: None .. f:type:: lammps - Derived type that is the general class of the Fortran interface. It - holds a reference to the :cpp:class:`LAMMPS ` - class instance that any of the included calls are forwarded to. + Derived type that is the general class of the Fortran interface. + It holds a reference to the :cpp:class:`LAMMPS ` + class instance to which any of the included calls are forwarded. - :f c_ptr handle: reference to the LAMMPS class - :f type(lammps_style) style: derived type to access lammps style constants - :f type(lammps_type) type: derived type to access lammps type constants - :f subroutine close: :f:func:`close` - :f subroutine error: :f:func:`error` - :f subroutine file: :f:func:`file` - :f subroutine command: :f:func:`command` - :f subroutine commands_list: :f:func:`commands_list` - :f subroutine commands_string: :f:func:`commands_string` - :f function get_natoms: :f:func:`get_natoms` - :f function get_thermo: :f:func:`get_thermo` - :f subroutine extract_box: :f:func:`extract_box` - :f subroutine reset_box: :f:func:`reset_box` - :f subroutine memory_usage: :f:func:`memory_usage` - :f function get_mpi_comm: :f:func:`get_mpi_comm` - :f function extract_setting: :f:func:`extract_setting` - :f function extract_global: :f:func:`extract_global` - :f function extract_atom: :f:func:`extract_atom` - :f function extract_compute: :f:func:`extract_compute` - :f function extract_fix: :f:func:`extract_fix` - :f function extract_variable: :f:func:`extract_variable` - :f subroutine gather_atoms: :f:func:`gather_atoms` - :f subroutine gather_atoms_concat: :f:func:`gather_atoms_concat` - :f subroutine gather_atoms_subset: :f:func:`gather_atoms_subset` - :f subroutine scatter_atoms: :f:func:`scatter_atoms` - :f subroutine scatter_atoms_subset: :f:func:`scatter_atoms_subset` - :f function version: :f:func:`version` - :f subroutine flush_buffers: :f:func:`flush_buffers` - :f function is_running: :f:func:`is_running` - :f function has_error: :f:func:`has_error` - :f subroutine get_last_error_message: :f:func:`get_last_error_message` + :f handle: reference to the LAMMPS class + :ftype handle: c_ptr + :f style: derived type to access lammps style constants + :ftype style: type(lammps_style) + :f type: derived type to access lammps type constants + :ftype type: type(lammps_type) + :f close: :f:subr:`close` + :ftype close: subroutine + :f subroutine error: :f:subr:`error` + :ftype error: subroutine + :f file: :f:subr:`file` + :ftype file: subroutine + :f command: :f:subr:`command` + :ftype command: subroutine + :f commands_list: :f:subr:`commands_list` + :ftype commands_list: subroutine + :f commands_string: :f:subr:`commands_string` + :ftype commands_string: subroutine + :f get_natoms: :f:func:`get_natoms` + :ftype get_natoms: function + :f get_thermo: :f:func:`get_thermo` + :ftype get_thermo: function + :f extract_box: :f:subr:`extract_box` + :ftype extract_box: subroutine + :f reset_box: :f:subr:`reset_box` + :ftype reset_box: subroutine + :f memory_usage: :f:subr:`memory_usage` + :ftype memory_usage: subroutine + :f get_mpi_comm: :f:func:`get_mpi_comm` + :ftype get_mpi_comm: function + :f extract_setting: :f:func:`extract_setting` + :ftype extract_setting: function + :f extract_global: :f:func:`extract_global` + :ftype extract_global: function + :f extract_atom: :f:func:`extract_atom` + :ftype extract_atom: function + :f extract_compute: :f:func:`extract_compute` + :ftype extract_compute: function + :f extract_fix: :f:func:`extract_fix` + :ftype extract_fix: function + :f extract_variable: :f:func:`extract_variable` + :ftype extract_variable: function + :f gather_atoms: :f:subr:`gather_atoms` + :ftype gather_atoms: subroutine + :f gather_atoms_concat: :f:subr:`gather_atoms_concat` + :ftype gather_atoms_concat: subroutine + :f gather_atoms_subset: :f:subr:`gather_atoms_subset` + :ftype gather_atoms_subset: subroutine + :f scatter_atoms: :f:subr:`scatter_atoms` + :ftype scatter_atoms: subroutine + :f scatter_atoms_subset: :f:subr:`scatter_atoms_subset` + :ftype scatter_atoms_subset: subroutine + :f gather_bonds: :f:subr:`gather_bonds` + :ftype gather_bonds: subroutine + :f create_atoms: :f:subr:`create_atoms` + :ftype create_atoms: subroutine + :f find_pair_neighlist: :f:func:`find_pair_neighlist` + :ftype find_pair_neighlist: function + :f find_fix_neighlist: :f:func:`find_fix_neighlist` + :ftype find_fix_neighlist: function + :f find_compute_neighlist: :f:func:`find_compute_neighlist` + :ftype find_compute_neighlist: function + :f neighlist_num_elements: :f:func:`neighlist_num_elements` + :ftype neighlist_num_elements: function + :f version: :f:func:`version` + :ftype version: function + :f get_os_info: :f:subr:`get_os_info` + :ftype get_os_info: subroutine + :f config_has_mpi_support: :f:func:`config_has_mpi_support` + :ftype config_has_mpi_support: function + :f config_has_gzip_support: :f:func:`config_has_gzip_support` + :ftype config_has_gzip_support: function + :f config_has_png_support: :f:func:`config_has_png_support` + :ftype config_has_png_support: function + :f config_has_jpeg_support: :f:func:`config_has_jpeg_support` + :ftype config_has_jpeg_support: function + :f config_has_ffmpeg_support: :f:func:`config_has_ffmpeg_support` + :ftype config_has_ffmpeg_support: function + :f config_has_exceptions: :f:func:`config_has_exceptions` + :ftype config_has_exceptions: function + :f config_has_package: :f:func:`config_has_package` + :ftype config_has_package: function + :f config_package_count: :f:func:`config_package_count` + :ftype config_package_count: function + :f config_package_name: :f:func:`config_package_name` + :ftype config_package_name: function + :f installed_packages: :f:subr:`installed_packages` + :ftype installed_packages: subroutine + :f config_accelerator: :f:func:`config_accelerator` + :ftype config_accelerator: function + :f has_gpu_device: :f:func:`has_gpu_device` + :ftype has_gpu_device: function + :f get_gpu_device_info: :f:subr:`get_gpu_device_info` + :ftype get_gpu_device_info: subroutine + :f has_style: :f:func:`has_style` + :ftype has_style: function + :f style_count: :f:func:`style_count` + :ftype style_count: function + :f style_name: :f:func:`style_name` + :ftype style_name: function + :f has_id: :f:func:`has_id` + :ftype has_id: function + :f id_count: :f:func:`id_count` + :ftype id_count: function + :f id_name: :f:subr:`id_name` + :ftype id_name: subroutine + :f plugin_count: :f:func:`plugin_count` + :ftype plugin_count: function + :f plugin_name: :f:subr:`plugin_name` + :ftype plugin_count: subroutine + :f encode_image_flags: :f:func:`encode_image_flags` + :ftype encode_image_flags: function + :f decode_image_flags: :f:subr:`decode_image_flags` + :ftype decode_image_flags: subroutine + :f flush_buffers: :f:subr:`flush_buffers` + :ftype flush_buffers: subroutine + :f is_running: :f:func:`is_running` + :ftype is_running: function + :f force_timeout: :f:subr:`force_timeout` + :ftype force_timeout: subroutine + :f has_error: :f:func:`has_error` + :ftype has_error: function + :f get_last_error_message: :f:subr:`get_last_error_message` + :ftype get_last_error_message: subroutine -------- @@ -286,20 +384,24 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS. If *comm* is not provided, ``MPI_COMM_WORLD`` is assumed. For more details please see the documentation of :cpp:func:`lammps_open`. - :o character(len=\*) args(\*) [optional]: arguments as list of strings - :o integer comm [optional]: MPI communicator + :o args: arguments as list of strings + :otype args: character(len=\*),dimension(:),optional + :o comm: MPI communicator + :otype comm: integer,optional + :to: :cpp:func:`lammps_open_fortran` + :to: :cpp:func:`lammps_open_no_mpi` :r lammps: an instance of the :f:type:`lammps` derived type .. note:: - The ``MPI_F08`` module, which defines Fortran 2008 bindings for MPI, + The :f:mod:`MPI_F08` module, which defines Fortran 2008 bindings for MPI, is not directly supported by this interface due to the complexities of - supporting both the ``MPI_F08`` and ``MPI`` modules at the same time. - However, you should be able to use the ``MPI_VAL`` member of the + supporting both the :f:mod:`MPI_F08` and :f:mod:`MPI` modules at the same + time. However, you should be able to use the ``MPI_VAL`` member of the ``MPI_comm`` derived type to access the integer value of the communicator, such as in - .. code-block:: Fortran + .. code-block:: fortran PROGRAM testmpi USE LIBLAMMPS @@ -317,6 +419,10 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS. and ``lmp%style%local``. These values are identical to the values described in :cpp:enum:`_LMP_STYLE_CONST` for the C library interface. + :f integer(c_int) global: used to request global data + :f integer(c_int) atom: used to request per-atom data + :f integer(c_int) local: used to request local data + .. f:type:: lammps_type This derived type is there to provide a convenient interface for the type @@ -326,18 +432,27 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS. ``lmp%type%array``. These values are identical to the values described in :cpp:enum:`_LMP_TYPE_CONST` for the C library interface. -Procedures Bound to the lammps Derived Type -=========================================== + :f integer(c_int) scalar: used to request scalars + :f integer(c_int) vector: used to request vectors + :f integer(c_int) array: used to request arrays (matrices) + +Procedures Bound to the :f:type:`lammps` Derived Type +===================================================== .. f:subroutine:: close([finalize]) This method will close down the LAMMPS instance through calling :cpp:func:`lammps_close`. If the *finalize* argument is present and has a value of ``.TRUE.``, then this subroutine also calls + :cpp:func:`lammps_kokkos_finalize` and :cpp:func:`lammps_mpi_finalize`. - :o logical finalize [optional]: shut down the MPI environment of the LAMMPS + :o finalize: shut down the MPI environment of the LAMMPS library if ``.TRUE.``. + :otype finalize: logical,optional + :to: :cpp:func:`lammps_close` + :to: :cpp:func:`lammps_mpi_finalize` + :to: :cpp:func:`lammps_kokkos_finalize` -------- @@ -346,10 +461,12 @@ Procedures Bound to the lammps Derived Type This method is a wrapper around the :cpp:func:`lammps_error` function and will dispatch an error through the LAMMPS Error class. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 - :p integer error_type: constant to select which Error class function to call + :p error_type: constant to select which Error class function to call + :ptype error_type: integer(c_int) :p character(len=\*) error_text: error message + :to: :cpp:func:`lammps_error` -------- @@ -359,6 +476,7 @@ Procedures Bound to the lammps Derived Type and process commands from a file. :p character(len=\*) filename: name of file with LAMMPS commands + :to: :cpp:func:`lammps_file` -------- @@ -368,6 +486,7 @@ Procedures Bound to the lammps Derived Type execute a single command. :p character(len=\*) cmd: single LAMMPS command + :to: :cpp:func:`lammps_command` -------- @@ -376,7 +495,8 @@ Procedures Bound to the lammps Derived Type This method will call :cpp:func:`lammps_commands_list` to have LAMMPS execute a list of input lines. - :p character(len=\*) cmd(:): list of LAMMPS input lines + :p character(len=\*) cmd [dimension(:)]: list of LAMMPS input lines + :to: :cpp:func:`lammps_commands_list` -------- @@ -386,6 +506,7 @@ Procedures Bound to the lammps Derived Type execute a block of commands from a string. :p character(len=\*) str: LAMMPS input in string + :to: :cpp:func:`lammps_commands_string` -------- @@ -394,7 +515,8 @@ Procedures Bound to the lammps Derived Type This function will call :cpp:func:`lammps_get_natoms` and return the number of atoms in the system. - :r real(c_double): number of atoms + :to: :cpp:func:`lammps_get_natoms` + :r real(c_double) natoms: number of atoms .. note:: @@ -409,10 +531,11 @@ Procedures Bound to the lammps Derived Type This function will call :cpp:func:`lammps_get_thermo` and return the value of the corresponding thermodynamic keyword. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 :p character(len=\*) name: string with the name of the thermo keyword - :r real(c_double): value of the requested thermo property or `0.0_c_double` + :to: :cpp:func:`lammps_get_thermo` + :r value [real(c_double)]: value of the requested thermo property or `0.0_c_double` -------- @@ -424,7 +547,7 @@ Procedures Bound to the lammps Derived Type as integers, but should be declared as ``LOGICAL`` variables when calling from Fortran. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 :o real(c_double) boxlo [dimension(3),optional]: vector in which to store lower-bounds of simulation box @@ -433,11 +556,14 @@ Procedures Bound to the lammps Derived Type :o real(c_double) xy [optional]: variable in which to store *xy* tilt factor :o real(c_double) yz [optional]: variable in which to store *yz* tilt factor :o real(c_double) xz [optional]: variable in which to store *xz* tilt factor - :o logical pflags [dimension(3),optional]: vector in which to store + :o pflags: vector in which to store periodicity flags (``.TRUE.`` means periodic in that dimension) - :o logical boxflag [optional]: variable in which to store boolean denoting + :otype pflags: logical,dimension(3),optional + :o boxflag: variable in which to store boolean denoting whether the box will change during a simulation (``.TRUE.`` means box will change) + :otype boxflag: logical,optional + :to: :cpp:func:`lammps_extract_box` .. note:: @@ -446,7 +572,7 @@ Procedures Bound to the lammps Derived Type represents a properly-initialized LAMMPS instance, the following code will extract the periodic box settings into the variable "periodic": - .. code-block:: Fortran + .. code-block:: fortran ! code to start up logical :: periodic(3) @@ -460,7 +586,7 @@ Procedures Bound to the lammps Derived Type This subroutine will call :cpp:func:`lammps_reset_box`. All parameters are required. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 :p real(c_double) boxlo [dimension(3)]: vector of three doubles containing the lower box boundary @@ -469,6 +595,7 @@ Procedures Bound to the lammps Derived Type :p real(c_double) xy: *x--y* tilt factor :p real(c_double) yz: *y--z* tilt factor :p real(c_double) xz: *x--z* tilt factor + :to: :cpp:func:`lammps_reset_box` -------- @@ -477,10 +604,11 @@ Procedures Bound to the lammps Derived Type This subroutine will call :cpp:func:`lammps_memory_usage` and store the result in the three-element array *meminfo*. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 :p real(c_double) meminfo [dimension(3)]: vector of three doubles in which to store memory usage data + :to: :cpp:func:`lammps_memory_usage` -------- @@ -489,10 +617,12 @@ Procedures Bound to the lammps Derived Type This function returns a Fortran representation of the LAMMPS "world" communicator. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 - :r integer: Fortran integer equivalent to the MPI communicator LAMMPS is + :to: :cpp:func:`lammps_get_mpi_comm` + :r comm: Fortran integer equivalent to the MPI communicator LAMMPS is using + :rtype comm: integer .. note:: @@ -504,7 +634,7 @@ Procedures Bound to the lammps Derived Type .. note:: - The ``MPI_F08`` module, which defines Fortran 2008 bindings for MPI, + The :f:mod:`MPI_F08` module, which defines Fortran 2008 bindings for MPI, is not directly supported by this function. However, you should be able to convert between the two using the `MPI_VAL` member of the communicator. For example, @@ -518,7 +648,7 @@ Procedures Bound to the lammps Derived Type ! ... [commands to set up LAMMPS/etc.] comm%MPI_VAL = lmp%get_mpi_comm() - should assign an ``MPI_F08`` communicator properly. + should assign an :f:mod:`MPI_F08` communicator properly. -------- @@ -527,10 +657,12 @@ Procedures Bound to the lammps Derived Type Query LAMMPS about global settings. See the documentation for the :cpp:func:`lammps_extract_setting` function from the C library. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 :p character(len=\*) keyword: string containing the name of the thermo keyword - :r integer(c_int): value of the queried setting or :math:`-1` if unknown + :to: :cpp:func:`lammps_extract_setting` + :r integer(c_int) setting: value of the queried setting or :math:`-1` if + unknown -------- @@ -540,7 +672,7 @@ Procedures Bound to the lammps Derived Type either a string or a pointer to internal global LAMMPS data, depending on the data requested through *name*. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 Note that this function actually does not return a value, but rather associates the pointer on the left side of the assignment to point to @@ -593,7 +725,7 @@ Procedures Bound to the lammps Derived Type but you can automatically reallocate it to the correct length after the function returns, viz., - .. code-block :: Fortran + .. code-block :: fortran PROGRAM test USE LIBLAMMPS @@ -610,10 +742,12 @@ Procedures Bound to the lammps Derived Type will print the number 5 (the length of the word "metal") twice. :p character(len=\*) name: string with the name of the property to extract - :r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment - should be either a string (if expecting string data) or a C-compatible - pointer (e.g., ``INTEGER (c_int), POINTER :: nlocal``) to the extracted - property. If expecting vector data, the pointer should have dimension ":". + :to: :cpp:func:`lammps_extract_global` + :r pointer [polymorphic]: pointer to LAMMPS data. The left-hand side of the + assignment should be either a string (if expecting string data) or a + C-compatible pointer (e.g., ``INTEGER(c_int), POINTER :: nlocal``) to the + extracted property. If expecting vector data, the pointer should have + dimension ":". .. warning:: @@ -628,11 +762,11 @@ Procedures Bound to the lammps Derived Type .. f:function:: extract_atom(name) - This function calls :c:func:`lammps_extract_atom` and returns a pointer to + This function calls :cpp:func:`lammps_extract_atom` and returns a pointer to LAMMPS data tied to the :cpp:class:`Atom` class, depending on the data requested through *name*. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 Note that this function actually does not return a pointer, but rather associates the pointer on the left side of the assignment to point @@ -641,99 +775,105 @@ Procedures Bound to the lammps Derived Type ``INTEGER(c_int64_t), DIMENSION(:)`` for "tag" if LAMMPS was compiled with the ``-DLAMMPS_BIGBIG`` flag; ``REAL(c_double), DIMENSION(:,:)`` for "x", "v", or "f"; and so forth). The pointer being associated with LAMMPS - data is type-, kind-, and rank-checked at run-time. Pointers returned by - this function are generally persistent; therefore, it is not necessary to - call the function again unless the underlying LAMMPS data are destroyed, - such as through the :doc:`clear` command. + data is type-, kind-, and rank-checked at run-time. :p character(len=\*) name: string with the name of the property to extract - :r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment - should be a C-interoperable pointer of appropriate kind and rank - (e.g., ``INTEGER (c_int), POINTER :: mask(:)``) to the extracted + :to: :cpp:func:`lammps_extract_atom` + :r pointer: pointer to LAMMPS data. The left-hand side of the + assignment should be a C-interoperable pointer of appropriate kind and rank + (e.g., ``INTEGER(c_int), POINTER :: mask(:)``) to the extracted property. If expecting vector data, the pointer should have dimension ":"; if expecting matrix data, the pointer should have dimension ":,:". + :rtype pointer: polymorphic - .. admonition:: Array index order + .. warning:: - Two-dimensional arrays returned from :f:func:`extract_atom` will be - **transposed** from equivalent arrays in C, and they will be indexed - from 1 instead of 0. For example, in C, + Pointers returned by this function are generally not persistent, as + per-atom data may be redistributed, reallocated, and reordered at every + re-neighboring operation. It is advisable to re-bind pointers using + :f:func:`extract_atom` between runs. - .. code-block:: C + .. admonition:: Array index order - void *lmp; - double **x; - /* more code to setup, etc. */ - x = lammps_extract_atom(lmp, "x"); - printf("%f\n", x[5][1]); + Two-dimensional arrays returned from :f:func:`extract_atom` will be + **transposed** from equivalent arrays in C, and they will be indexed + from 1 instead of 0. For example, in C, - will print the *y*-coordinate of the sixth atom on this processor. - Conversely, + .. code-block:: c - .. code-block:: Fortran + void *lmp; + double **x; + /* more code to setup, etc. */ + x = lammps_extract_atom(lmp, "x"); + printf("%f\n", x[5][1]); - TYPE(lammps) :: lmp - REAL(c_double), DIMENSION(:,:), POINTER :: x => NULL() - ! more code to setup, etc. - x = lmp%extract_atom("x") - print '(f0.6)', x(2,6) + will print the *y*-coordinate of the sixth atom on this processor. + Conversely, - will print the *y*-coordinate of the sixth atom on this processor - (note the transposition of the two indices). This is not a choice, but - rather a consequence of the different conventions adopted by the Fortran - and C standards decades ago: in C, the block of data + .. code-block:: fortran - .. parsed-literal:: + TYPE(lammps) :: lmp + REAL(c_double), DIMENSION(:,:), POINTER :: x => NULL() + ! more code to setup, etc. + x = lmp%extract_atom("x") + PRINT '(f0.6)', x(2,6) - 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 + will print the *y*-coordinate of the sixth atom on this processor + (note the transposition of the two indices). This is not a choice, but + rather a consequence of the different conventions adopted by the Fortran + and C standards decades ago: in C, the block of data - interpreted as a :math:`4\times4` matrix would be + .. parsed-literal:: - .. math:: + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 - \begin{bmatrix} - 1 & 2 & 3 & 4 \\ - 5 & 6 & 7 & 8 \\ - 9 & 10 & 11 & 12 \\ - 13 & 14 & 15 & 16 - \end{bmatrix}, + interpreted as a :math:`4\times4` matrix would be - that is, in row-major order. In Fortran, the same block of data is - interpreted in column-major order, namely, + .. math:: - .. math:: + \begin{bmatrix} + 1 & 2 & 3 & 4 \\ + 5 & 6 & 7 & 8 \\ + 9 & 10 & 11 & 12 \\ + 13 & 14 & 15 & 16 + \end{bmatrix}, - \begin{bmatrix} - 1 & 5 & 9 & 13 \\ - 2 & 6 & 10 & 14 \\ - 3 & 7 & 11 & 15 \\ - 4 & 8 & 12 & 16 - \end{bmatrix}. + that is, in row-major order. In Fortran, the same block of data is + interpreted in column-major order, namely, - This difference in interpretation of the same block of data by the two - languages means, in effect, that matrices from C or C++ will be - transposed when interpreted in Fortran. + .. math:: - .. note:: + \begin{bmatrix} + 1 & 5 & 9 & 13 \\ + 2 & 6 & 10 & 14 \\ + 3 & 7 & 11 & 15 \\ + 4 & 8 & 12 & 16 + \end{bmatrix}. - If you would like the indices to start at 0 instead of 1 (which follows - typical notation in C and C++, but not Fortran), you can create another - pointer and associate it thus: + This difference in interpretation of the same block of data by the two + languages means, in effect, that matrices from C or C++ will be + transposed when interpreted in Fortran. - .. code-block:: Fortran + .. note:: - REAL(c_double), DIMENSION(:,:), POINTER :: x, x0 - x = lmp%extract_atom("x") - x0(0:,0:) => x + If you would like the indices to start at 0 instead of 1 (which follows + typical notation in C and C++, but not Fortran), you can create another + pointer and associate it thus: - The above would cause the dimensions of *x* to be (1:3, 1:nmax) - and those of *x0* to be (0:2, 0:nmax-1). + .. code-block:: fortran + + REAL(c_double), DIMENSION(:,:), POINTER :: x, x0 + x = lmp%extract_atom("x") + x0(0:,0:) => x + + The above would cause the dimensions of *x* to be (1:3, 1:nmax) + and those of *x0* to be (0:2, 0:nmax\ :math:`-`\ 1). -------- .. f:function:: extract_compute(id, style, type) - This function calls :c:func:`lammps_extract_compute` and returns a pointer + This function calls :cpp:func:`lammps_extract_compute` and returns a pointer to LAMMPS data tied to the :cpp:class:`Compute` class, specifically data provided by the compute identified by *id*. Computes may provide global, per-atom, or local data, and those data may be a scalar, a vector, or an @@ -741,7 +881,7 @@ Procedures Bound to the lammps Derived Type required to specify which set of data is to be returned through the *style* and *type* variables. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 Note that this function actually does not return a value, but rather associates the pointer on the left side of the assignment to point to @@ -752,7 +892,7 @@ Procedures Bound to the lammps Derived Type For example, - .. code-block:: Fortran + .. code-block:: fortran TYPE(lammps) :: lmp REAL(c_double), DIMENSION(:), POINTER :: COM @@ -817,11 +957,13 @@ Procedures Bound to the lammps Derived Type (global, per-atom, or local) :p integer(c_int) type: value indicating the type of data to extract (scalar, vector, or array) - :r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment - should be a C-compatible pointer (e.g., ``REAL (c_double), POINTER :: x``) + :to: :cpp:func:`lammps_extract_compute` + :r pointer: pointer to LAMMPS data. The left-hand side of the assignment + should be a C-compatible pointer (e.g., ``REAL(c_double), POINTER :: x``) to the extracted property. If expecting vector data, the pointer should have dimension ":"; if expecting array (matrix) data, the pointer should have dimension ":,:". + :rtype pointer: polymorphic .. note:: @@ -843,7 +985,7 @@ Procedures Bound to the lammps Derived Type .. f:function:: extract_fix(id, style, type[, nrow][, ncol]) - This function calls :c:func:`lammps_extract_fix` and returns a pointer to + This function calls :cpp:func:`lammps_extract_fix` and returns a pointer to LAMMPS data tied to the :cpp:class:`Fix` class, specifically data provided by the fix identified by *id*. Fixes may provide global, per-atom, or local data, and those data may be a scalar, a vector, or an array. Since @@ -851,7 +993,7 @@ Procedures Bound to the lammps Derived Type which set of data is to be returned through the *style* and *type* variables. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 Global data are calculated at the time they are requested and are only available element-by-element. As such, the user is expected to provide @@ -938,7 +1080,7 @@ Procedures Bound to the lammps Derived Type For example, - .. code-block:: Fortran + .. code-block:: fortran TYPE(lammps) :: lmp REAL(c_double) :: dr, dx, dy, dz @@ -960,7 +1102,7 @@ Procedures Bound to the lammps Derived Type appropriate size to match the internal data, and will be type/kind/rank-checked at the time of the assignment. For example, - .. code-block:: Fortran + .. code-block:: fortran TYPE(lammps) :: lmp REAL(c_double), DIMENSION(:), POINTER :: r @@ -973,7 +1115,7 @@ Procedures Bound to the lammps Derived Type array computed by :doc:`fix store/state ` when three inputs are specified. Similarly, - .. code-block:: Fortran + .. code-block:: fortran TYPE(lammps) :: lmp REAL(c_double), DIMENSION(:), POINTER :: x @@ -1010,7 +1152,8 @@ Procedures Bound to the lammps Derived Type (scalar, vector, or array) :p integer(c_int) nrow: row index (used only for global vectors and arrays) :p integer(c_int) ncol: column index (only used for global arrays) - :r polymorphic: LAMMPS data (for global data) or a pointer to LAMMPS data + :to: :cpp:func:`lammps_extract_fix` + :r data: LAMMPS data (for global data) or a pointer to LAMMPS data (for per-atom or local data). The left-hand side of the assignment should be of type ``REAL(c_double)`` and have appropriate rank (i.e., ``DIMENSION(:)`` if expecting per-atom or local vector data and @@ -1018,6 +1161,7 @@ Procedures Bound to the lammps Derived Type local or per-atom data, it should have the ``POINTER`` attribute, but if expecting global data, it should be an ordinary (non-``POINTER``) variable. + :rtype data: polymorphic .. admonition:: Array index order @@ -1034,7 +1178,7 @@ Procedures Bound to the lammps Derived Type .. f:function:: extract_variable(name[,group]) - This function calls :c:func:`lammps_extract_variable` and returns a scalar, + This function calls :cpp:func:`lammps_extract_variable` and returns a scalar, vector, or string containing the value of the variable identified by *name*. When the variable is an *equal*-style variable (or one compatible with that style such as *internal*), the variable is evaluated and the @@ -1044,7 +1188,7 @@ Procedures Bound to the lammps Derived Type for *atom* style variables and is ignored otherwise. If *group* is absent for *atom*-style variables, the group is assumed to be "all". - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function returns the values of the variables, not pointers to them. Vectors pointing to *atom*-style variables should be of type @@ -1059,7 +1203,7 @@ Procedures Bound to the lammps Derived Type For example, - .. code-block:: Fortran + .. code-block:: fortran TYPE(lammps) :: lmp REAL(c_double) :: area @@ -1074,7 +1218,8 @@ Procedures Bound to the lammps Derived Type :p character(len=\*) name: variable name to evaluate :o character(len=\*) group [optional]: group for which to extract per-atom data (if absent, use "all") - :r polymorphic: scalar of type ``REAL(c_double)`` (for *equal*-style + :to: :cpp:func:`lammps_extract_variable` + :r data: scalar of type ``REAL(c_double)`` (for *equal*-style variables and others that are *equal*-compatible), vector of type ``REAL(c_double), DIMENSION(:), ALLOCATABLE`` for *atom*- or *vector*-style variables, or ``CHARACTER(LEN=*)`` for *string*-style and compatible @@ -1083,6 +1228,7 @@ Procedures Bound to the lammps Derived Type called; see note at :f:func:`extract_global` regarding allocatable strings. Allocatable arrays (for *atom*- and *vector*-style data) will be reallocated on assignment. + :rtype data: polymorphic .. note:: @@ -1096,12 +1242,12 @@ Procedures Bound to the lammps Derived Type .. f:subroutine:: gather_atoms(name, count, data) - This function calls :c:func:`lammps_gather_atoms` to gather the named + This function calls :cpp:func:`lammps_gather_atoms` to gather the named atom-based entity for all atoms on all processors and return it in the vector *data*. The vector *data* will be ordered by atom ID, which requires consecutive atom IDs (1 to *natoms*). - .. versionadded:: TBD + .. versionadded:: 3Nov2022 If you need a similar array but have non-consecutive atom IDs, see :f:func:`gather_atoms_concat`; for a similar array but for a subset @@ -1123,13 +1269,14 @@ Procedures Bound to the lammps Derived Type the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be reallocated to fit the length of the incoming data. + :to: :cpp:func:`lammps_gather_atoms` .. note:: If you want data from this function to be accessible as a two-dimensional array, you can declare a rank-2 pointer and reassign it, like so: - .. code-block:: Fortran + .. code-block:: fortran USE, INTRINSIC :: ISO_C_BINDING USE LIBLAMMPS @@ -1147,11 +1294,11 @@ Procedures Bound to the lammps Derived Type .. f:subroutine:: gather_atoms_concat(name, count, data) - This function calls :c:func:`lammps_gather_atoms_concat` to gather the named - atom-based entity for all atoms on all processors and return it in the + This function calls :cpp:func:`lammps_gather_atoms_concat` to gather the + named atom-based entity for all atoms on all processors and return it in the vector *data*. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 The vector *data* will not be ordered by atom ID, and there is no restriction on the IDs being consecutive. If you need the IDs, you can do @@ -1170,16 +1317,17 @@ Procedures Bound to the lammps Derived Type the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be reallocated to fit the length of the incoming data. + :to: :cpp:func:`lammps_gather_atoms_concat` -------- .. f:subroutine:: gather_atoms_subset(name, count, ids, data) - This function calls :c:func:`lammps_gather_atoms_subset` to gather the named - atom-based entity for the atoms in the array *ids* from all processors and - return it in the vector *data*. + This function calls :cpp:func:`lammps_gather_atoms_subset` to gather the + named atom-based entity for the atoms in the array *ids* from all processors + and return it in the vector *data*. - .. versionadded: TBD + .. versionadded:: 3Nov2022 This subroutine gathers data for the requested atom IDs and stores them in a one-dimensional array allocated by the user. The data will be ordered by @@ -1205,15 +1353,16 @@ Procedures Bound to the lammps Derived Type the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1 (i.e., ``DIMENSION(:)``). If this array is already allocated, it will be reallocated to fit the length of the incoming data. + :to: :cpp:func:`lammps_gather_atoms_subset` -------- .. f:subroutine:: scatter_atoms(name, data) - This function calls :c:func:`lammps_scatter_atoms` to scatter the named + This function calls :cpp:func:`lammps_scatter_atoms` to scatter the named atom-based entities in *data* to all processors. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This subroutine takes data stored in a one-dimensional array supplied by the user and scatters them to all atoms on all processors. The data must be @@ -1227,21 +1376,23 @@ Procedures Bound to the lammps Derived Type *data* must be of length (*count* :math:`\times` *natoms*). :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) - :p polymorphic data [dimension(:)]: per-atom values packed in a one-dimensional array + :p data: per-atom values packed in a one-dimensional array containing the data to be scattered. This array must have length *natoms* (e.g., for *type* or *charge*) or length *natoms*\ :math:`\times 3` (e.g., for *x* or *f*). The array *data* must be rank 1 (i.e., ``DIMENSION(:)``) and be of type ``INTEGER(c_int)`` (e.g., for *mask* or *type*) or of type ``REAL(c_double)`` (e.g., for *x* or *charge* or *f*). + :ptype data: polymorphic,dimension(:) + :to: :cpp:func:`lammps_scatter_atoms` -------- .. f:subroutine:: scatter_atoms_subset(name, ids, data) - This function calls :c:func:`lammps_scatter_atoms_subset` to scatter the + This function calls :cpp:func:`lammps_scatter_atoms_subset` to scatter the named atom-based entities in *data* to all processors. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This subroutine takes data stored in a one-dimensional array supplied by the user and scatters them to a subset of atoms on all processors. The array @@ -1258,12 +1409,199 @@ Procedures Bound to the lammps Derived Type :p character(len=\*) name: quantity to be scattered (e.g., *x* or *charge*) :p integer(c_int) ids [dimension(:)]: atom IDs corresponding to the atoms being scattered - :p polymorphic data [dimension(:)]: per-atom values packed into a + :p data: per-atom values packed into a one-dimensional array containing the data to be scattered. This array must have either the same length as *ids* (for *mask*, *type*, etc.) or three times its length (for *x*, *f*, etc.); the array must be rank 1 and be of type ``INTEGER(c_int)`` (e.g., for *mask* or *type*) or of type - ``REAL(c_double)`` (e.g., *charge*, *x*, or *f*). + ``REAL(c_double)`` (e.g., for *charge*, *x*, or *f*). + :ptype data: polymorphic,dimension(:) + :to: :cpp:func:`lammps_scatter_atoms_subset` + +-------- + +.. f:subroutine:: gather_bonds(data) + + Gather type and constituent atom information for all bonds. + + .. versionadded:: 3Nov2022 + + This function copies the list of all bonds into an allocated array. + The array will be filled with (bond type, bond atom 1, bond atom 2) for each + bond. The array is allocated to the right length (i.e., three times the + number of bonds). The array *data* must be of the same type as the LAMMPS + ``tagint`` type, which is equivalent to either ``INTEGER(c_int)`` or + ``INTEGER(c_int64_t)``, depending on whether ``-DLAMMPS_BIGBIG`` was used + when LAMMPS was built. If the supplied array does not match, an error will + result at run-time. + + An example of how to use this routine is below: + + .. code-block:: fortran + + PROGRAM bonds + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE, INTRINSIC :: ISO_FORTRAN_ENV, ONLY : OUTPUT_UNIT + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET :: bonds + INTEGER(c_int), DIMENSION(:,:), POINTER :: bonds_array + TYPE(lammps) :: lmp + INTEGER :: i + ! other commands to initialize LAMMPS, create bonds, etc. + CALL lmp%gather_bonds(bonds) + bonds_array(1:3,1:SIZE(bonds)/3) => bonds + DO i = 1, SIZE(bonds)/3 + WRITE(OUTPUT_UNIT,'(A,1X,I4,A,I4,1X,I4)') 'bond', bonds(1,i), & + '; type = ', bonds(2,i), bonds(3,i) + END DO + END PROGRAM bonds + + :p data: array into which to copy the result. \*The ``KIND`` parameter is + either ``c_int`` or, if LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, + kind ``c_int64_t``. + :ptype data: integer(kind=\*),allocatable + :to: :cpp:func:`lammps_gather_bonds` + +-------- + +.. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) + + This method calls :cpp:func:`lammps_create_atoms` to create additional atoms + from a given list of coordinates and a list of atom types. Additionally, + the atom IDs, velocities, and image flags may be provided. + + .. versionadded:: 3Nov2022 + + :p integer(c_int) type [dimension(N)]: vector of :math:`N` atom types + (required/see note below) + :p real(c_double) x [dimension(3N)]: vector of :math:`3N` x/y/z positions + of the new atoms, arranged as :math:`[x_1,y_1,z_1,x_2,y_2,\dotsc]` + (required/see note below) + :o integer(kind=\*) id [dimension(N)]: vector of :math:`N` atom IDs; if + absent, LAMMPS will generate them for you. \*The ``KIND`` parameter should + be ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which + case it should be ``c_int64_t``. + :o real(c_double) v [dimension(3N)]: vector of :math:`3N` x/y/z velocities + of the new atoms, arranged as :math:`[v_{1,x},v_{1,y},v_{1,z},v_{2,x}, + \dotsc]`; if absent, they will be set to zero + :o integer(kind=\*) image [dimension(N)]: vector of :math:`N` image flags; + if absent, they are set to zero. \*The ``KIND`` parameter should be + ``c_int`` unless LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, in which + case it should be ``c_int64_t``. See note below. + :o bexpand: if ``.TRUE.``, atoms outside of shrink-wrap boundaries + will be created, not dropped, and the box dimensions will be extended. + Default is ``.FALSE.`` + :otype bexpand: logical + :to: :cpp:func:`lammps_create_atoms` + + .. note:: + + The *type* and *x* arguments are required, but they are declared + ``OPTIONAL`` in the module because making them mandatory would require + *id* to be present as well. To have LAMMPS generate the ids for you, + use a call something like + + .. code-block:: fortran + + lmp%create_atoms(type=new_types, x=new_xs) + + .. note:: + + When LAMMPS has been compiled with ``-DLAMMPS_BIGBIG``, it is not + possible to include the *image* parameter but omit the *id* parameter. + Either *id* must be present, or both *id* and *image* must be absent. + This is required because having all arguments be optional in both + generic functions creates an ambiguous interface. This limitation does + not exist if LAMMPS was not compiled with ``-DLAMMPS_BIGBIG``. + +-------- + +.. f:function:: find_pair_neighlist(style[, exact][, nsub][, reqid]) + + Find index of a neighbor list requested by a pair style. + + .. versionadded:: 3Nov2022 + + This function determines which of the available neighbor lists for pair + styles matches the given conditions. It first matches the style name. + If *exact* is ``.TRUE.``, the name must match exactly; if ``.FALSE.``, a + regular expression or sub-string match is done. If the pair style is + *hybrid* or *hybrid/overlay*, the style is matched against the sub-styles + instead. If the same pair style is used multiple times as a sub-style, the + *nsub* argument must be :math:`> 0`; this argument represents the *n*\ th + instance of the sub-style (same as for the :doc:`pair_coeff ` + command, for example). In that case, *nsub*\ :math:`{} = 0` will not + produce a match, and the function will return :math:`-1`. + + The final condition to be checked is the request ID (\ *reqid*\ ). This + will usually be zero, but some pair styles request multiple neighbor + lists and set the request ID to a value greater than zero. + + :p character(len=\*) style: String used to search for pair style instance. + :o exact: Flag to control whether style should match exactly or only a + regular expression/sub-string match is applied. Default: ``.TRUE.``. + :otype exact: logical + :o integer(c_int) nsub: Match *nsub*\ th hybrid sub-style instance of + the same style. Default: 0. + :o integer(c_int) reqid: Request ID to identify the neighbor list in + case there are multiple requests from the same pair style instance. + Default: 0. + :to: :cpp:func:`lammps_find_pair_neighlist` + :r integer(c_int) index: Neighbor list index if found, otherwise + :math:`-1`. + +-------- + +.. f:function:: find_fix_neighlist(id[, reqid]) + + Find index of a neighbor list requested by a fix. + + .. versionadded:: 3Nov2022 + + The neighbor list request from a fix is identified by the fix ID and the + request ID. The request ID is typically zero, but will be :math:`>0` for + fixes with multiple neighbor list requests. + + :p character(len=\*) id: Identifier of fix instance + :o integer(c_int) reqid: request ID to identify the neighbor list in cases + in which there are multiple requests from the same fix. Default: 0. + :to: :cpp:func:`lammps_find_fix_neighlist` + :r index: neighbor list index if found, otherwise :math:`-1` + :rtype index: integer(c_int) + +-------- + +.. f:function:: find_compute_neighlist(id[, reqid]) + + Find index of a neighbor list requested by a compute. + + .. versionadded:: 3Nov2022 + + The neighbor list request from a compute is identified by the compute ID and + the request ID. The request ID is typically zero, but will be :math:`> 0` + in case a compute has multiple neighbor list requests. + + :p character(len=\*) id: Identifier of compute instance. + :o integer(c_int) reqid: request ID to identify the neighbor list in cases + in which there are multiple requests from the same compute. Default: 0. + :to: :cpp:func:`lammps_find_compute_neighlist` + :r index: neighbor list index if found, otherwise :math:`-1`. + :rtype index: integer(c_int) + +-------- + +.. f:function:: neighlist_num_elements(idx) + + Return the number of entries in the neighbor list with the given index. + + .. versionadded:: 3Nov2022 + + :p integer(c_int) idx: neighbor list index + :to: :cpp:func:`lammps_neighlist_num_elements` + :r inum: number of entries in neighbor list, or :math:`-1` if *idx* is not + a valid index. + :rtype inum: integer(c_int) -------- @@ -1272,7 +1610,9 @@ Procedures Bound to the lammps Derived Type This method returns the numeric LAMMPS version like :cpp:func:`lammps_version` does. - :r integer: LAMMPS version + :to: :cpp:func:`lammps_version` + :r version: LAMMPS version + :rtype version: integer -------- @@ -1281,12 +1621,16 @@ Procedures Bound to the lammps Derived Type This function can be used to retrieve detailed information about the hosting operating system and compiler/runtime environment. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 A suitable buffer has to be provided. The assembled text will be truncated so as not to overflow this buffer. The string is typically a few hundred bytes long. + :p character(len=\*) buffer: string that will house the information. + :to: :cpp:func:`lammps_get_os_info` + + -------- .. f:function:: config_has_mpi_support() @@ -1294,10 +1638,12 @@ Procedures Bound to the lammps Derived Type This function is used to query whether LAMMPS was compiled with a real MPI library or in serial. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 - :r logical: ``.FALSE.`` when compiled with STUBS, ``.TRUE.`` if complied - with MPI. + :to: :cpp:func:`lammps_config_has_mpi_support` + :r has_mpi: ``.FALSE.`` when compiled with STUBS, ``.TRUE.`` if + complied with MPI. + :rtype has_mpi: logical -------- @@ -1306,7 +1652,7 @@ Procedures Bound to the lammps Derived Type Check if the LAMMPS library supports reading or writing compressed files via a pipe to gzip or similar compression programs. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 Several LAMMPS commands (e.g., :doc:`read_data`, :doc:`write_data`, :doc:`dump styles atom, custom, and xyz `) support reading and writing @@ -1315,7 +1661,9 @@ Procedures Bound to the lammps Derived Type It does **not** check whether ``gzip`` or any other supported compression programs themselves are installed and usable. - :r logical: + :to: :cpp:func:`lammps_config_has_gzip_support` + :r has_gzip: + :rtype has_gzip: logical -------- @@ -1323,7 +1671,7 @@ Procedures Bound to the lammps Derived Type Check if the LAMMPS library supports writing PNG format images. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 The LAMMPS :doc:`dump style image ` supports writing multiple image file formats. Most of them, however, need support from an external @@ -1332,7 +1680,9 @@ Procedures Bound to the lammps Derived Type `_ is available in the current LAMMPS library. - :r logical: + :to: :cpp:func:`lammps_config_has_png_support` + :r has_png: + :rtype has_png: logical -------- @@ -1340,7 +1690,7 @@ Procedures Bound to the lammps Derived Type Check if the LAMMPS library supports writing JPEG format images. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 The LAMMPS :doc:`dump style image ` supports writing multiple image file formats. Most of them, however, need support from an external @@ -1348,7 +1698,9 @@ Procedures Bound to the lammps Derived Type This function checks whether support for the `JPEG image file format `_ is available in the current LAMMPS library. - :r logical: + :to: :cpp:func:`lammps_config_has_jpeg_support` + :r has_jpeg: + :rtype has_jpeg: logical -------- @@ -1357,7 +1709,7 @@ Procedures Bound to the lammps Derived Type Check if the LAMMPS library supports creating movie files via a pipe to ffmpeg. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 The LAMMPS :doc:`dump style movie ` supports generating movies from images on-the-fly via creating a pipe to the @@ -1366,7 +1718,9 @@ Procedures Bound to the lammps Derived Type :ref:`enabled at compile time `. It does **not** check whether the ``ffmpeg`` itself is installed and usable. - :r logical: + :to: :cpp:func:`lammps_config_has_ffmpeg_support` + :r has_ffmpeg: + :rtype has_ffmpeg: logical -------- @@ -1374,7 +1728,7 @@ Procedures Bound to the lammps Derived Type Check whether LAMMPS errors will throw C++ exceptions. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 In case of an error, LAMMPS will either abort or throw a C++ exception. The latter has to be :ref:`enabled at compile time `. @@ -1390,7 +1744,9 @@ Procedures Bound to the lammps Derived Type exceptions are disabled and an error happens during a call to LAMMPS or the Fortran API, the application will terminate. - :r logical: + :to: :cpp:func:`lammps_config_has_exceptions` + :r has_exceptions: + :rtype has_exceptions: logical -------- @@ -1398,12 +1754,14 @@ Procedures Bound to the lammps Derived Type Check whether a specific package has been included in LAMMPS - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function checks whether the LAMMPS library in use includes the specific :doc:`LAMMPS package ` provided as argument. - :r logical: + :to: :cpp:func:`lammps_config_has_package` + :r has_package: + :rtype has_package: logical -------- @@ -1411,13 +1769,14 @@ Procedures Bound to the lammps Derived Type Count the number of installed packages in the LAMMPS library. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function counts how many :doc:`LAMMPS packages ` are included in the LAMMPS library in use. It directly calls the C library function :cpp:func:`lammps_config_package_count`. - :r integer(c_int): number of packages installed + :to: :cpp:func:`lammps_config_package_count` + :r integer(c_int) npackages: number of packages installed -------- @@ -1426,7 +1785,7 @@ Procedures Bound to the lammps Derived Type Get the name of a package in the list of installed packages in the LAMMPS library. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This subroutine copies the name of the package with the index *idx* into the provided string *buffer*. If the name of the package exceeds the length of @@ -1436,6 +1795,7 @@ Procedures Bound to the lammps Derived Type :p integer(c_int) idx: index of the package in the list of included packages :math:`(0 \le idx < \text{package count})` :p character(len=\*) buffer: string to hold the name of the package + :to: :cpp:func:`lammps_config_package_name` -------- @@ -1444,15 +1804,295 @@ Procedures Bound to the lammps Derived Type Obtain a list of the names of enabled packages in the LAMMPS shared library and store it in *package*. + .. versionadded:: 3Nov2022 + This function is analogous to the :py:func`installed_packages` function in the Python API. The optional argument *length* sets the length of each string in the vector *package* (default: 31). :p character(len=:) package [dimension(:),allocatable]: list of packages; - *must* have the ``ALLOCATABLE`` attribute and be of rank-1 - (``DIMENSION(:)``) with allocatable length. - :o integer length [optional]: length of each string in the list. - Default: 31. + *must* have the ``ALLOCATABLE`` attribute and be of rank 1 + (i.e., ``DIMENSION(:)``) with allocatable length. + :o length: length of each string in the list. Default: 31. + :otype length: integer,optional + :to: :cpp:func:`lammps_config_package_count` + :to: :cpp:func:`lammps_config_package_name` + +-------- + +.. f:function:: config_accelerator(package, category, setting) + + This function calls :cpp:func:`lammps_config_accelerator` to check the + availability of compile time settings of included + :doc:`accelerator packages ` in LAMMPS. + + .. versionadded:: 3Nov2022 + + Supported packages names are "GPU", "KOKKOS", "INTEL", and "OPENMP". + Supported categories are "api" with possible settings "cuda", "hip", "phi", + "pthreads", "opencl", "openmp", and "serial"; and "precision" with + possible settings "double", "mixed", and "single". + + :p character(len=\*) package: string with the name of the accelerator + package + :p character(len=\*) category: string with the name of the setting + :p character(len=\*) setting: string with the name of the specific + setting + :to: :cpp:func:`lammps_config_accelerator` + :r available: ``.TRUE.`` if the combination of package, category, + and setting is available, otherwise ``.FALSE.``. + :rtype available: logical + +-------- + +.. f:function:: has_gpu_device() + + Checks for the presence of a viable GPU package device. + + .. versionadded:: 3Nov2022 + + This function calls :cpp:func:`lammps_has_gpu_device`, which checks at + runtime whether an accelerator device is present that can be used with the + :doc:`GPU package `. + + More detailed information about the available device or devices can + be obtained by calling the + :f:subr:`get_gpu_device_info` subroutine. + + :to: :cpp:func:`lammps_has_gpu_device` + :r available: ``.TRUE.`` if a viable device is available, ``.FALSE.`` if not. + :rtype available: logical + +-------- + +.. f:subroutine:: get_gpu_device_info(buffer) + + Get GPU package device information. + + .. versionadded:: 3Nov2022 + + Calls :cpp:func:`lammps_get_gpu_device_info` to retrieve detailed + information about any accelerator devices that are viable for use with the + :doc:`GPU package `. It will fill *buffer* with a string that is + equivalent to the output of the ``nvc_get_device`` or ``ocl_get_device`` or + ``hip_get_device`` tools that are compiled alongside LAMMPS if the GPU + package is enabled. + + A suitable-length Fortran string has to be provided. The assembled text will + be truncated so as not to overflow this buffer. This string can be several + kilobytes long if multiple devices are present. + + :p character(len=\*) buffer: string into which to copy the information. + :to: :cpp:func:`lammps_get_gpu_device_info` + +-------- + +.. f:function:: has_style(category, name) + + Check whether a specific style has been included in LAMMPS. + + .. versionadded:: 3Nov2022 + + This function calls :cpp:func:`lammps_has_style` to check whether the + LAMMPS library in use includes the specific style *name* associated with a + specific *category* provided as arguments. Please see + :cpp:func:`lammps_has_style` for a list of valid categories. + + :p character(len=\*) category: category of the style + :p character(len=\*) name: name of the style + :to: :cpp:func:`lammps_has_style` + :r has_style: ``.TRUE.`` if included, ``.FALSE.`` if not. + :rtype has_style: logical + +-------- + +.. f:function:: style_count(category) + + Count the number of styles of *category* in the LAMMPS library. + + .. versionadded:: 3Nov2022 + + This function counts how many styles in the provided *category* are + included in the LAMMPS library currently in use. Please see + :cpp:func:`lammps_has_style` for a list of valid categories. + + :p character(len=\*) category: category of styles to count + :to: :cpp:func:`lammps_style_count` + :r integer(c_int) count: number of styles in *category* + +-------- + +.. f:subroutine:: style_name(category, idx, buffer) + + Look up the name of a style by index in the list of styles of a given + category in the LAMMPS library. + + .. versionadded:: 3Nov2022 + + This function calls :cpp:func:`lammps_style_name` and copies the name of + the *category* style with index *idx* into the provided string *buffer*. + The length of *buffer* must be long enough to contain the name of the + style; if it is too short, the name will be truncated accordingly. + If *idx* is out of range, *buffer* will be the empty string and a warning + will be issued. + + :p character(len=\*) category: category of styles + :p integer(c_int) idx: index of the style in the list of *category* + styles :math:`(1 \leq idx \leq \text{style count})` + :p character(len\*) buffer: string buffer to copy the name of the style + into + :to: :cpp:func:`lammps_style_name` + +-------- + +.. f:function:: has_id(category, name) + + This function checks if the current LAMMPS instance a *category* ID of + the given *name* exists. Valid categories are: *compute*\ , *dump*\ , + *fix*\ , *group*\ , *molecule*\ , *region*\ , and *variable*\ . + + .. versionadded:: 3Nov2022 + + :p character(len=\*) category: category of the ID + :p character(len=\*) name: name of the ID + :to: :cpp:func:`lammps_has_id` + :r has_id: ``.TRUE.`` if *category* style *name* exists, ``.FALSE.`` if not. + :rtype has_id: logical + +-------- + +.. f:function:: id_count(category) + + This function counts how many IDs in the provided *category* are defined in + the current LAMMPS instance. Please see :f:func:`has_id` for a list of + valid categories. + + .. versionadded:: 3Nov2022 + + :p character(len=\*) category: category of the ID + :to: :cpp:func:`lammps_id_count` + :r count: number of IDs in *category* + :rtype count: integer(c_int) + +-------- + +.. f:subroutine:: id_name(category, idx, buffer) + + Look up the name of an ID by index in the list of IDs of a given category. + + .. versionadded:: 3Nov2022 + + This function copies the name of the *category* ID with the index *idx* into + the provided string *buffer*\ . The length of the buffer must be long + enough to hold the string; if the name of the style exceeds the length of + the buffer, it will be truncated accordingly. If *buffer* is + ``ALLOCATABLE``, it must be allocated *before* the function is called. + If *idx* is out of range, *buffer* is set to an empty string and a warning + is issued. + + :p character(len=\*) category: category of IDs + :p integer(c_int) idx: index of the ID in the list of *category* + styles (:math:`0 \leq idx < count`) + :p character(len=\*) buffer: string into which to copy the name of the + style + :to: :cpp:func:`lammps_id_name` + +-------- + +.. f:function:: plugin_count() + + This function counts the number of loaded plugins. + + .. versionadded:: 3Nov2022 + + :to: :cpp:func:`lammps_plugin_count` + :r n: number of loaded plugins + :rtype n: integer(c_int) + +-------- + +.. f:subroutine:: plugin_name(idx, stylebuf, namebuf) + + Look up the style and name of a plugin by its index in the list of plugins. + + .. versionadded:: 3Nov2022 + + This function copies the name of the *style* plugin with the index *idx* + into the provided C-style string buffer. The length of the buffer must be + provided as *buf_size* argument. If the name of the style exceeds the + length of the buffer, it will be truncated accordingly. If the index is out + of range, both strings are set to the empty string and a warning is + printed. + + :p integer(c_int) idx: index of the plugin in the list all or + *style* plugins + :p character(len=\*) stylebuf: string into which to copy the style of the + plugin + :p character(len=\*) namebuf: string into which to copy the style of the + plugin + :to: :cpp:func:`lammps_plugin_name` + +-------- + +.. f:function:: encode_image_flags(ix, iy, iz) + + Encodes three integer image flags into a single imageint. + + .. versionadded:: 3Nov2022 + + This function performs the bit-shift, addition, and bit-wise OR operations + necessary to combine the values of three integers representing the image + flags in the :math:`x`-, :math:`y`-, and :math:`z`-directions. Unless LAMMPS + is compiled with ``-DLAMMPS_BIGBIG``, those integers are limited to 10-bit + signed integers :math:`[-512,512]`. If ``-DLAMMPS_BIGBIG`` was used when + compiling, then the return value is of kind ``c_int64_t`` instead of + kind ``c_int``, and the valid range for the individual image flags becomes + :math:`[-1048576,1048575]` (i.e., the range of a 21-bit signed integer). + There is no check on whether the arguments conform to these requirements. + + :p integer(c_int) ix: image flag in :math:`x`-direction + :p integer(c_int) iy: image flag in :math:`y`-direction + :p integer(c_int) iz: image flag in :math:`z`-direction + :r integer(kind=\*) imageint: encoded image flag. \*The ``KIND`` parameter + is ``c_int`` unless LAMMPS was built with ``-DLAMMPS_BIGBIG``, in which + case it is ``c_int64_t``. + + .. note:: + + The fact that the programmer does not know the ``KIND`` parameter of the + return value until compile time means that it is impossible to define an + interface that works for both sizes of ``imageint``. One side effect of + this is that you must assign the return value of this function to a + variable; it cannot be used as the argument to another function or as part + of an array constructor. For example, + + .. code-block:: fortran + + my_images = [lmp%encode_image_flags(0,0,0), lmp%encode_image_flags(1,0,0)] + + will *not* work; instead, do something like + + .. code-block:: fortran + + my_images(1) = lmp%encode_image_flags(0,0,0) + my_images(2) = lmp%encode_image_flags(1,0,0) + +-------- + +.. f:subroutine:: decode_image_flags(image, flags) + + This function does the reverse operation of :f:func:`encode_image_flags`: + it takes the image flag and performs the bit-shift and bit-masking + operations to decode it and stores the resulting three integers into the + array *flags*. + + .. versionadded:: 3Nov2022 + + :p integer(kind=\*) image: encoded image flag. \*The ``KIND`` parameter is + either ``c_int`` or, if LAMMPS was compiled with ``-DLAMMPS_BIGBIG``, + ``c_int64_t``. Kind compatibility is checked at run-time. + :p integer(c_int) flags [dimension(3)]: three-element vector where the + decoded image flags will be stored. -------- @@ -1462,7 +2102,9 @@ Procedures Bound to the lammps Derived Type output to be written to screen and logfile. This can simplify capturing output from LAMMPS library calls. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 + + :to: :cpp:func:`lammps_flush_buffers` -------- @@ -1470,12 +2112,14 @@ Procedures Bound to the lammps Derived Type Check if LAMMPS is currently inside a run or minimization. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function can be used from signal handlers or multi-threaded applications to determine if the LAMMPS instance is currently active. - :r logical: ``.FALSE.`` if idle or ``.TRUE.`` if active + :to: :cpp:func:`lammps_is_running` + :r is_running: ``.FALSE.`` if idle or ``.TRUE.`` if active + :rtype is_running: logical -------- @@ -1483,18 +2127,20 @@ Procedures Bound to the lammps Derived Type Force a timeout to stop an ongoing run cleanly. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function can be used from signal handlers or multi-threaded applications to cleanly terminate an ongoing run. + :to: :cpp:func:`lammps_force_timeout` + -------- .. f:function:: has_error() Check if there is a (new) error message available. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function can be used to query if an error inside of LAMMPS has thrown a :ref:`C++ exception `. @@ -1507,7 +2153,9 @@ Procedures Bound to the lammps Derived Type function :cpp:func:`lammps_config_has_exceptions` to check if this is the case. - :r logical: ``.TRUE.`` if there is an error. + :to: :cpp:func:`lammps_has_error` + :r has_error: ``.TRUE.`` if there is an error. + :rtype has_error: logical -------- @@ -1515,7 +2163,7 @@ Procedures Bound to the lammps Derived Type Copy the last error message into the provided buffer. - .. versionadded:: TBD + .. versionadded:: 3Nov2022 This function can be used to retrieve the error message that was set in the event of an error inside of LAMMPS that resulted in a @@ -1538,3 +2186,4 @@ Procedures Bound to the lammps Derived Type :p character(len=\*) buffer: string buffer to copy the error message into :o integer(c_int) status [optional]: 1 when all ranks had the error, 2 on a single-rank error. + :to: :cpp:func:`lammps_get_last_error_message` diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index 4e0a63adc6..19b811a282 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -8,18 +8,28 @@ This site M is located at a fixed distance away from the oxygen along the bisector of the HOH bond angle. A bond style of *harmonic* and an angle style of *harmonic* or *charmm* should also be used. -A TIP4P model is run with LAMMPS using either this command +A TIP4P model is run with LAMMPS using either these commands for a cutoff model: +* :doc:`pair_style tip4p/cut ` * :doc:`pair_style lj/cut/tip4p/cut ` -or these two commands for a long-range model: +or these commands for a long-range model: +* :doc:`pair_style tip4p/long ` * :doc:`pair_style lj/cut/tip4p/long ` +* :doc:`pair_style lj/long/tip4p/long ` +* :doc:`pair_style tip4p/long/soft ` +* :doc:`pair_style lj/cut/tip4p/long/soft ` * :doc:`kspace_style pppm/tip4p ` +* :doc:`kspace_style pppm/disp/tip4p ` -For both models, the bond lengths and bond angles should be held fixed -using the :doc:`fix shake ` command. +The bond lengths and bond angles should be held fixed using the +:doc:`fix shake ` or :doc:`fix rattle ` command, +unless a parameterization for a flexible TIP4P model is used. The +parameter sets listed below are all for rigid TIP4P model variants and +thus the bond and angle force constants are not used and can be set to +any legal value; only equilibrium length and angle are used. These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff @@ -87,15 +97,16 @@ solver (e.g. Ewald or PPPM in LAMMPS): | LJ :math:`\epsilon`, :math:`\sigma` of OH, HH = 0.0 | -Note that the when using the TIP4P pair style, the neighbor list -cutoff for Coulomb interactions is effectively extended by a distance -2 \* (OM distance), to account for the offset distance of the -fictitious charges on O atoms in water molecules. Thus it is -typically best in an efficiency sense to use a LJ cutoff >= Coulomb -cutoff + 2\*(OM distance), to shrink the size of the neighbor list. -This leads to slightly larger cost for the long-range calculation, so -you can test the trade-off for your model. The OM distance and the LJ -and Coulombic cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long ` command. +Note that the when using the TIP4P pair style, the neighbor list cutoff +for Coulomb interactions is effectively extended by a distance 2 \* (OM +distance), to account for the offset distance of the fictitious charges +on O atoms in water molecules. Thus it is typically best in an +efficiency sense to use a LJ cutoff >= Coulomb cutoff + 2\*(OM +distance), to shrink the size of the neighbor list. This leads to +slightly larger cost for the long-range calculation, so you can test the +trade-off for your model. The OM distance and the LJ and Coulombic +cutoffs are set in the :doc:`pair_style lj/cut/tip4p/long +` command. Wikipedia also has a nice article on `water models `_. diff --git a/doc/src/Library.rst b/doc/src/Library.rst index 05b652f7a7..3533c347c8 100644 --- a/doc/src/Library.rst +++ b/doc/src/Library.rst @@ -2,12 +2,13 @@ LAMMPS Library Interfaces ************************* As described on the :doc:`library interface to LAMMPS ` -page, LAMMPS can be built as a library (static or shared), so that -it can be called by another code, used in a :doc:`coupled manner +page, LAMMPS can be built as a library (static or shared), so that it +can be called by another code, used in a :doc:`coupled manner ` with other codes, or driven through a :doc:`Python -script `. Even the LAMMPS standalone executable is -essentially a thin wrapper on top of the LAMMPS library, creating a -LAMMPS instance, processing input and then existing. +script `. The LAMMPS standalone executable itself is +essentially a thin wrapper on top of the LAMMPS library, which creates a +LAMMPS instance, passes the input for processing to that instance, and +then exits. Most of the APIs described below are based on C language wrapper functions in the files ``src/library.h`` and ``src/library.cpp``, but @@ -87,6 +88,18 @@ run LAMMPS in serial mode. message retrieved `. We thus recommend enabling C++ exceptions when using the library interface, +.. admonition:: Using the C library interface as a plugin + :class: note + + Rather than including the C library directly and link to the LAMMPS + library at compile time, you can use the ``liblammpsplugin.h`` header + file and the ``liblammpsplugin.c`` C code in the + ``examples/COUPLE/plugin`` folder for an interface to LAMMPS that is + largely identical to the regular library interface, only that it will + load a LAMMPS shared library file at runtime. This can be useful for + applications where the interface to LAMMPS would be an optional + feature. + .. warning:: No checks are made on the arguments of the function calls of the C @@ -163,5 +176,3 @@ The following links provide some examples and references to the C++ API. :maxdepth: 1 Cplusplus - - diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 14d4862c40..5a5d5c88fa 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -42,7 +42,7 @@ descriptions of all commands included in the LAMMPS code. .. only:: html Once you are familiar with LAMMPS, you may want to bookmark - :doc:`this page ` since it gives quick access + :doc:`this page ` since it gives quick access to the documentation for all LAMMPS commands. .. _lws: https://www.lammps.org diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst index 9b394f23a9..ad2cb656d0 100644 --- a/doc/src/Modify_style.rst +++ b/doc/src/Modify_style.rst @@ -359,6 +359,12 @@ you are uncertain, please ask. - I/O is done via the C-style stdio library and **not** iostreams. +- Do not use so-called "alternative tokens" like ``and``, ``or``, + ``not`` and similar, but rather use the corresponding operators + ``&&``, ``||``, and ``!``. The alternative tokens are not available + by default on all compilers, and also we want to maintain a consistent + programming style. + - Output to the screen and the logfile should be using the corresponding FILE pointers and only be done on MPI rank 0. Use the :cpp:func:`utils::logmesg` convenience function where possible. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 44a8235f93..2a3f5fc391 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -200,6 +200,7 @@ particle models including ellipsoids, 2d lines, and 3d triangles. * :doc:`Howto spherical ` * :doc:`pair_style gayberne ` * :doc:`pair_style resquared ` +* :doc:`pair_style ylz ` * `doc/PDF/pair_gayberne_extra.pdf `_ * `doc/PDF/pair_resquared_extra.pdf `_ * examples/ASPHERE @@ -1736,8 +1737,6 @@ must be installed. .. versionadded:: 30Jun2020 - .. versionadded:: 30Jun2020 - **Supporting info:** * src/ML-IAP: filenames -> commands diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst index a988be94ad..28f66d6ae9 100644 --- a/doc/src/Run_output.rst +++ b/doc/src/Run_output.rst @@ -16,46 +16,47 @@ simulation. An example set of statistics is shown here: .. parsed-literal:: - Loop time of 2.81192 on 4 procs for 300 steps with 2004 atoms + Loop time of 0.942801 on 4 procs for 300 steps with 2004 atoms - Performance: 18.436 ns/day 1.302 hours/ns 106.689 timesteps/s - 97.0% CPU use with 4 MPI tasks x no OpenMP threads + Performance: 54.985 ns/day, 0.436 hours/ns, 318.201 timesteps/s, 637.674 katom-step/s + 195.2% CPU use with 2 MPI tasks x 2 OpenMP threads - MPI task timings breakdown: + MPI task timing breakdown: Section \| min time \| avg time \| max time \|%varavg\| %total --------------------------------------------------------------- - Pair \| 1.9808 \| 2.0134 \| 2.0318 \| 1.4 \| 71.60 - Bond \| 0.0021894 \| 0.0060319 \| 0.010058 \| 4.7 \| 0.21 - Kspace \| 0.3207 \| 0.3366 \| 0.36616 \| 3.1 \| 11.97 - Neigh \| 0.28411 \| 0.28464 \| 0.28516 \| 0.1 \| 10.12 - Comm \| 0.075732 \| 0.077018 \| 0.07883 \| 0.4 \| 2.74 - Output \| 0.00030518 \| 0.00042665 \| 0.00078821 \| 1.0 \| 0.02 - Modify \| 0.086606 \| 0.086631 \| 0.086668 \| 0.0 \| 3.08 - Other \| \| 0.007178 \| \| \| 0.26 + Pair \| 0.61419 \| 0.62872 \| 0.64325 \| 1.8 \| 66.69 + Bond \| 0.0028608 \| 0.0028899 \| 0.002919 \| 0.1 \| 0.31 + Kspace \| 0.12652 \| 0.14048 \| 0.15444 \| 3.7 \| 14.90 + Neigh \| 0.10242 \| 0.10242 \| 0.10242 \| 0.0 \| 10.86 + Comm \| 0.026753 \| 0.027593 \| 0.028434 \| 0.5 \| 2.93 + Output \| 0.00018341 \| 0.00030942 \| 0.00043542 \| 0.0 \| 0.03 + Modify \| 0.039117 \| 0.039348 \| 0.039579 \| 0.1 \| 4.17 + Other \| \| 0.001041 \| \| \| 0.11 - Nlocal: 501 ave 508 max 490 min - Histogram: 1 0 0 0 0 0 1 1 0 1 - Nghost: 6586.25 ave 6628 max 6548 min - Histogram: 1 0 1 0 0 0 1 0 0 1 - Neighs: 177007 ave 180562 max 170212 min - Histogram: 1 0 0 0 0 0 0 1 1 1 + Nlocal: 1002 ave 1006 max 998 min + Histogram: 1 0 0 0 0 0 0 0 0 1 + Nghost: 8670.5 ave 8691 max 8650 min + Histogram: 1 0 0 0 0 0 0 0 0 1 + Neighs: 354010 ave 357257 max 350763 min + Histogram: 1 0 0 0 0 0 0 0 0 1 - Total # of neighbors = 708028 - Ave neighs/atom = 353.307 - Ave special neighs/atom = 2.34032 + Total # of neighbors = 708020 + Ave neighs/atom = 353.30339 + Ave special neighs/atom = 2.3403194 Neighbor list builds = 26 Dangerous builds = 0 ---------- -The first section provides a global loop timing summary. The *loop -time* is the total wall-clock time for the simulation to run. The -*Performance* line is provided for convenience to help predict how -long it will take to run a desired physical simulation. The *CPU use* -line provides the CPU utilization per MPI task; it should be close to -100% times the number of OpenMP threads (or 1 of not using OpenMP). -Lower numbers correspond to delays due to file I/O or insufficient -thread utilization. +The first section provides a global loop timing summary. The *loop time* +is the total wall-clock time for the simulation to run. The +*Performance* line is provided for convenience to help predict how long +it will take to run a desired physical simulation and to have numbers +useful for performance comparison between different simulation settings +or system sizes. The *CPU use* line provides the CPU utilization per +MPI task; it should be close to 100% times the number of OpenMP threads +(or 1 of not using OpenMP). Lower numbers correspond to delays due to +file I/O or insufficient thread utilization. ---------- diff --git a/doc/src/bond_coeff.rst b/doc/src/bond_coeff.rst index f5b7f01e38..86e2fa63e1 100644 --- a/doc/src/bond_coeff.rst +++ b/doc/src/bond_coeff.rst @@ -21,7 +21,7 @@ Examples bond_coeff 5 80.0 1.2 bond_coeff * 30.0 1.5 1.0 1.0 bond_coeff 1*4 30.0 1.5 1.0 1.0 - bond_coeff 1 harmonic 200.0 1.0 (for bond_style hybrid) + bond_coeff 1 harmonic 200.0 1.0 # (for bond_style hybrid) labelmap bond 5 carbonyl bond_coeff carbonyl 80.0 1.2 diff --git a/doc/src/clear.rst b/doc/src/clear.rst index a8d224a5c9..fba3b69f47 100644 --- a/doc/src/clear.rst +++ b/doc/src/clear.rst @@ -23,15 +23,16 @@ Description """"""""""" This command deletes all atoms, restores all settings to their default -values, and frees all memory allocated by LAMMPS. Once a clear -command has been executed, it is almost as if LAMMPS were starting -over, with only the exceptions noted below. This command enables -multiple jobs to be run sequentially from one input script. +values, and frees all memory allocated by LAMMPS. Once a clear command +has been executed, it is almost as if LAMMPS were starting over, with +only the exceptions noted below. This command enables multiple jobs to +be run sequentially from one input script. These settings are not affected by a clear command: the working -directory (:doc:`shell ` command), log file status -(:doc:`log ` command), echo status (:doc:`echo ` command), and -input script variables (:doc:`variable ` command). +directory (:doc:`shell ` command), log file status (:doc:`log +` command), echo status (:doc:`echo ` command), and input +script variables except for *atomfile* style variables (:doc:`variable +` command). Restrictions """""""""""" diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst index 5d52ab947d..a2b1d946ae 100644 --- a/doc/src/compute_displace_atom.rst +++ b/doc/src/compute_displace_atom.rst @@ -17,7 +17,7 @@ Syntax .. parsed-literal:: - *replace* arg = name of per-atom variable + *refresh* arg = name of per-atom variable Examples """""""" diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst index 91e0dc0acf..bf0f402f06 100644 --- a/doc/src/compute_rigid_local.rst +++ b/doc/src/compute_rigid_local.rst @@ -6,7 +6,7 @@ compute rigid/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID rigid/local rigidID input1 input2 ... @@ -25,6 +25,9 @@ Syntax quatw, quati, quatj, quatk, tqx, tqy, tqz, inertiax, inertiay, inertiaz + + .. parsed-literal:: + id = atom ID of atom within body which owns body properties mol = molecule ID used to define body in :doc:`fix rigid/small ` command mass = total mass of body @@ -69,8 +72,8 @@ the atoms owned on a processor. If the atom is not in the specified the atom within a body that is assigned to store the body information it is skipped (only one atom per body is so assigned). If it is the assigned atom, then the info for that body is output. This means that -information for N bodies is generated. N may be less than the # of -bodies defined by the fix rigid command, if the atoms in some bodies +information for :math:`N` bodies is generated. :math:`N` may be less than the +number of bodies defined by the fix rigid command, if the atoms in some bodies are not in the *group-ID*\ . .. note:: @@ -119,7 +122,7 @@ The image flags for the body can be generated directly using the *ix*, *iy*, *iz* attributes. For periodic dimensions, they specify which image of the simulation box the COM is considered to be in. An image of 0 means it is inside the box as defined. A value of 2 means add 2 -box lengths to get the true value. A value of -1 means subtract 1 box +box lengths to get the true value. A value of :math:`-1` means subtract 1 box length to get the true value. LAMMPS updates these flags as the rigid body COMs cross periodic boundaries during the simulation. @@ -141,8 +144,8 @@ The *tqx*, *tqy*, *tqz* attributes are components of the torque acting on the body around its COM. The *inertiax*, *inertiay*, *inertiaz* attributes are components of -diagonalized inertia tensor for the body, i.e the 3 moments of inertia -for the body around its principal axes, as computed internally by +diagonalized inertia tensor for the body (i.e., the three moments of inertia +for the body around its principal axes), as computed internally by LAMMPS. ---------- @@ -169,10 +172,10 @@ corresponding attribute is in: * vx,vy,vz = velocity units * fx,fy,fz = force units * omegax,omegay,omegaz = radians/time units -* angmomx,angmomy,angmomz = mass\*distance\^2/time units +* angmomx,angmomy,angmomz = mass\*distance\ :math:`^2`\ /time units * quatw,quati,quatj,quatk = unitless * tqx,tqy,tqz = torque units -* inertiax,inertiay,inertiaz = mass\*distance\^2 units +* inertiax,inertiay,inertiaz = mass\*distance\ :math:`^2` units Restrictions """""""""""" diff --git a/doc/src/compute_voronoi_atom.rst b/doc/src/compute_voronoi_atom.rst index 19914997a3..274be1b702 100644 --- a/doc/src/compute_voronoi_atom.rst +++ b/doc/src/compute_voronoi_atom.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * voronoi/atom = style name of this compute command * zero or more keyword/value pairs may be appended -* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold* or *face_threshold* or *neighbors* or *peratom* +* keyword = *only_group* or *occupation* or *surface* or *radius* or *edge_histo* or *edge_threshold* or *face_threshold* or *neighbors* or *peratom* .. parsed-literal:: diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 95d0abd240..8a0cc8812f 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -28,7 +28,7 @@ Syntax region-ID = create atoms within this region, use NULL for entire simulation box * zero or more keyword/value pairs may be appended -* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *overlap* or *maxtry* or *units* +* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *radscale* or *meshmode* or *rotate* or *overlap* or *maxtry* or *units* .. parsed-literal:: diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index ac2ffb3452..0b30ae5588 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -26,6 +26,13 @@ Syntax * zero or more keywords may be appended * keyword = *any* or *undo* or *remove* or *special* + .. parsed-literal:: + + *any* arg = none = turn off interactions if any atoms are in the group (or on if *undo* is also used) + *undo* arg = none = turn specified bonds on instead of off + *remove* arg = permanently remove bonds that have been turned off + *special* arg = recompute pairwise 1-2, 1-3, and 1-4 lists + Examples """""""" @@ -101,13 +108,13 @@ Several keywords can be appended to the argument list to alter the default behaviors. The *any* keyword changes the requirement that all atoms in the bond -(angle, etc) must be in the specified group in order to turn off the +(angle, etc.) must be in the specified group in order to turn off the interaction. Instead, if any of the atoms in the interaction are in the specified group, it will be turned off (or on if the *undo* keyword is used). The *undo* keyword inverts the delete_bonds command so that the -specified bonds, angles, etc are turned on if they are currently +specified bonds, angles, etc. are turned on if they are currently turned off. This means a negative value is toggled to positive. For example, for style *angle*, if *type* is specified as 2, then all angles with current type = :math:`-2` are reset to type = :math:`2`. diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 546a56fc50..281aca71fa 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -216,7 +216,7 @@ or multiple smaller files). to a dump file may be slightly outside the simulation box. Re-neighbor timesteps will not typically coincide with the timesteps dump snapshots are written. See the :doc:`dump_modify - pbc ` command if you with to force coordinates to be + pbc ` command if you wish to force coordinates to be strictly inside the simulation box. .. note:: diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index ab8821b294..3eb5a5c9f3 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -31,7 +31,7 @@ Syntax v_name = per-atom vector calculated by an atom-style variable with name * zero or more keyword/arg pairs may be appended -* keyword = *norm* or *ave* or *bias* or *adof* or *cdof* or *file* or *overwrite* or *title1* or *title2* or *title3* +* keyword = *norm* or *ave* or *bias* or *adof* or *cdof* or *file* or *overwrite* or *format* or *title1* or *title2* or *title3* .. parsed-literal:: diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index e915526aa7..8bb66f0615 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -35,7 +35,7 @@ Syntax v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) * zero or more keyword/arg pairs may be appended -* keyword = *mode* or *file* or *ave* or *start* or *beyond* or *overwrite* or *title1* or *title2* or *title3* +* keyword = *mode* or *kind* or *file* or *ave* or *start* or *beyond* or *overwrite* or *title1* or *title2* or *title3* .. parsed-literal:: diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index 0308ecc92a..aa82e676ea 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -28,7 +28,7 @@ Syntax v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) * zero or more keyword/arg pairs may be appended -* keyword = *mode* or *file* or *ave* or *start* or *off* or *overwrite* or *title1* or *title2* or *title3* +* keyword = *mode* or *file* or *ave* or *start* or *off* or *overwrite* or *format* or *title1* or *title2* or *title3* .. parsed-literal:: diff --git a/doc/src/fix_bocs.rst b/doc/src/fix_bocs.rst index 018418c538..bb50cd1761 100644 --- a/doc/src/fix_bocs.rst +++ b/doc/src/fix_bocs.rst @@ -6,17 +6,28 @@ fix bocs command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - fix ID group-ID bocs keyword values ... + fix ID group-ID bocs keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* bocs = style name of this fix command +* two or more keyword/value pairs may be appended +* keyword = *temp* or *cgiso* or *tchain* or *pchain* or *mtk* or *tloop* or *ploop* + + .. parsed-literal:: - keyword = *temp* or *cgiso* or *analytic* or *linear_spline* or *cubic_spline* *temp* values = Tstart Tstop Tdamp - *cgiso* values = Pstart Pstop Pdamp - *basis set* - *analytic* values = V_avg N_particles N_coeff Coeff_1 Coeff_2 ... Coeff_N - *linear_spline* values = input_filename - *cubic_spline* values = input_filename + *cgiso* values = Pstart Pstop Pdamp basis_set args + basis_set = *analytic* or *linear_spline* or *cubic_spline* + *analytic* args = V_avg N_particles N_coeff Coeff_1 Coeff_2 ... Coeff_N + *linear_spline* args = input_filename + *cubic_spline* args = input_filename + *tchain* value = N = length of thermostat chain (1 = single thermostat) + *pchain* value = N = length of thermostat on barostat (0 = no thermostat) + *mtk* value = *yes* or *no* = add MTK adjustment term or not + *tloop* value = M = number of sub-cycles to perform on thermostat + *ploop* value = M = number of sub-cycles to perform on barostat Examples """""""" @@ -24,25 +35,24 @@ Examples .. code-block:: LAMMPS fix 1 all bocs temp 300.0 300.0 100.0 cgiso 0.986 0.986 1000.0 analytic 66476.015 968 2 245030.10 8962.20 - fix 1 all bocs temp 300.0 300.0 100.0 cgiso 0.986 0.986 1000.0 cubic_spline input_Fv.dat - thermo_modify press 1_press Description """"""""""" These commands incorporate a pressure correction as described by -Dunn and Noid in :ref:`(Dunn1) ` to the standard MTTK -barostat by Martyna et. al. in :ref:`(Martyna) ` . -The first half of the command mimics a standard fix npt command: +Dunn and Noid :ref:`(Dunn1) ` to the standard MTK +barostat by Martyna et al. :ref:`(Martyna) `. +The first half of the command mimics a standard :doc:`fix npt ` +command: .. code-block:: LAMMPS fix 1 all bocs temp Tstart Tstop Tcoupl cgiso Pstart Pstop Pdamp The two differences are replacing *npt* with *bocs*, and replacing -*iso*\ /\ *aniso*\ /\ *etc* with *cgiso*\ . +*iso*\ /\ *aniso*\ /\ etc. with *cgiso*\ . The rest of the command details what form you would like to use for the pressure correction equation. The choices are: *analytic*, *linear_spline*, or *cubic_spline*. @@ -58,9 +68,9 @@ as a function of volume. The file must be formatted so each line has: Note both the COMMA and the SPACE separating the volume's value and its corresponding pressure correction. The volumes in the file must be uniformly spaced. Both the volumes and the pressure corrections -should be provided in the proper units, e.g. if you are using *units real*, -the volumes should all be in cubic Angstroms, and the pressure corrections -should all be in atmospheres. Furthermore, the table should start/end at a +should be provided in the proper units (e.g., if you are using *units real*, +the volumes should all be in :math:`\mathrm{\mathring{A}}^3` and the pressure +corrections should all be in atm). Furthermore, the table should start/end at a volume considerably smaller/larger than you expect your system to sample during the simulation. If the system ever reaches a volume outside of the range provided, the simulation will stop. @@ -71,9 +81,10 @@ With the *analytic* option, the arguments are as follows: ... analytic V_avg N_particles N_coeff Coeff_1 Coeff_2 ... Coeff_N -Note that *V_avg* and *Coeff_i* should all be in the proper units, e.g. if you -are using *units real*, *V_avg* should be in cubic Angstroms, and the -coefficients should all be in atmospheres \* cubic Angstroms. +Note that *V_avg* and *Coeff_i* should all be in the proper units (e.g., if you +are using *units real*, *V_avg* should be in :math:`\mathrm{\mathring{A}^3}` +and the coefficients should all be in +:math:`\mathrm{atm}\cdot\mathrm{\mathring{A}^3}`\ ). ---------- @@ -122,7 +133,7 @@ are written to a file every so often. In order to have LAMMPS report the modified pressure, you must include the *thermo_modify* command given in the examples. For the last argument in the command, you should put XXXX_press, where XXXX is the ID given to the fix bocs command (in the -example, the ID of the fix bocs command is 1 ). +example, the ID of the fix bocs command is 1). This fix is part of the BOCS package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. @@ -132,7 +143,7 @@ Further information For more details about the pressure correction and the entire BOCS software package, visit the `BOCS package on GitHub `_ and read the release -paper by Dunn et. al. :ref:`(Dunn2) ` . +paper by Dunn et al. :ref:`(Dunn2) ` . .. _bocsgithub: https://github.com/noid-group/BOCS diff --git a/doc/src/fix_bond_break.rst b/doc/src/fix_bond_break.rst index ba12e154c5..a0f7fad581 100644 --- a/doc/src/fix_bond_break.rst +++ b/doc/src/fix_bond_break.rst @@ -6,7 +6,7 @@ fix bond/break command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID bond/break Nevery bondtype Rmax keyword values ... @@ -15,7 +15,7 @@ Syntax * Nevery = attempt bond breaking every this many steps * bondtype = type of bonds to break * Rmax = bond longer than Rmax can break (distance units) -* zero or more keyword/value pairs may be appended to args +* zero or more keyword/value pairs may be appended * keyword = *prob* .. parsed-literal:: @@ -43,42 +43,42 @@ pair of atoms computed by the :doc:`bond_style ` command. Once the bond is broken it will be permanently deleted, as will all angle, dihedral, and improper interactions that bond is part of. -This is different than a :doc:`pairwise ` bond-order +This is different than a :doc:`pair-wise ` bond-order potential such as Tersoff or AIREBO which infers bonds and many-body interactions based on the current geometry of a small cluster of atoms and effectively creates and destroys bonds and higher-order many-body interactions from timestep to timestep as atoms move. A check for possible bond breakage is performed every *Nevery* -timesteps. If two bonded atoms I,J are further than a distance *Rmax* -of each other, if the bond is of type *bondtype*, and if both I and J -are in the specified fix group, then I,J is labeled as a "possible" -bond to break. +timesteps. If two bonded atoms :math:`i` and :math:`j` are farther than the +distance *Rmax* from each other, the bond is of type *bondtype*, and both +:math:`i` and :math:`j` are in the specified fix group, then the bond between +:math:`i` and :math:`j` is labeled as a "possible" bond to break. If several bonds involving an atom are stretched, it may have multiple possible bonds to break. Every atom checks its list of possible bonds to break and labels the longest such bond as its "sole" bond to break. -After this is done, if atom I is bonded to atom J in its sole bond, -and atom J is bonded to atom I in its sole bond, then the I,J bond is -"eligible" to be broken. +After this is done, if atom :math:`i` is bonded to atom :math:`j` in its sole +bond, and atom :math:`j` is bonded to atom :math:`j` in its sole bond, then the +bond between :math:`i` and :math:`j` is "eligible" to be broken. Note that these rules mean an atom will only be part of at most one -broken bond on a given timestep. It also means that if atom I chooses -atom J as its sole partner, but atom J chooses atom K is its sole -partner (due to Rjk > Rij), then this means atom I will not be part of -a broken bond on this timestep, even if it has other possible bond -partners. +broken bond on a given time step. It also means that if atom :math:`i` chooses +atom :math:`j` as its sole partner, but atom :math:`j` chooses atom :math:`k` +as its sole partner (because :math:`R_{jk} > R_{ij}`), then this means atom +:math:`i` will not be part of a broken bond on this time step, even if it has +other possible bond partners. The *prob* keyword can effect whether an eligible bond is actually broken. The *fraction* setting must be a value between 0.0 and 1.0. A uniform random number between 0.0 and 1.0 is generated and the -eligible bond is only broken if the random number < fraction. +eligible bond is only broken if the random number is less than *fraction*. When a bond is broken, data structures within LAMMPS that store bond -topology are updated to reflect the breakage. Likewise, if the bond +topologies are updated to reflect the breakage. Likewise, if the bond is part of a 3-body (angle) or 4-body (dihedral, improper) interaction, that interaction is removed as well. These changes -typically affect pairwise interactions between atoms that used to be +typically affect pair-wise interactions between atoms that used to be part of bonds, angles, etc. .. note:: @@ -88,17 +88,17 @@ part of bonds, angles, etc. becomes two molecules due to the broken bond, all atoms in both new molecules retain their original molecule IDs. -Computationally, each timestep this fix operates, it loops over all +Computationally, each time step this fix is invoked, it loops over all the bonds in the system and computes distances between pairs of bonded atoms. It also communicates between neighboring processors to coordinate which bonds are broken. Moreover, if any bonds are broken, -neighbor lists must be immediately updated on the same timestep. This -is to insure that any pairwise interactions that should be turned "on" +neighbor lists must be immediately updated on the same time step. This +is to ensure that any pair-wise interactions that should be turned "on" due to a bond breaking, because they are no longer excluded by the presence of the bond and the settings of the :doc:`special_bonds ` command, will be immediately -recognized. All of these operations increase the cost of a timestep. -Thus you should be cautious about invoking this fix too frequently. +recognized. All of these operations increase the cost of a time step. +Thus, you should be cautious about invoking this fix too frequently. You can dump out snapshots of the current bond topology via the :doc:`dump local ` command. @@ -107,11 +107,11 @@ You can dump out snapshots of the current bond topology via the :doc:`dump local Breaking a bond typically alters the energy of a system. You should be careful not to choose bond breaking criteria that induce a dramatic change in energy. For example, if you define a very stiff - harmonic bond and break it when 2 atoms are separated by a distance - far from the equilibrium bond length, then the 2 atoms will be + harmonic bond and break it when two atoms are separated by a distance + far from the equilibrium bond length, then the two atoms will be dramatically released when the bond is broken. More generally, you may need to thermostat your system to compensate for energy changes - resulting from broken bonds (and angles, dihedrals, impropers). + resulting from broken bonds (as well as angles, dihedrals, and impropers). See the :doc:`Howto ` page on broken bonds for more information on related features in LAMMPS. @@ -124,14 +124,14 @@ Restart, fix_modify, output, run start/stop, minimize info No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options are relevant to this fix. -This fix computes two statistics which it stores in a global vector of -length 2, which can be accessed by various :doc:`output commands `. The vector values calculated by this fix -are "intensive". +This fix computes two statistics, which it stores in a global vector of +length 2. This vector can be accessed by various :doc:`output commands +`. The vector values calculated by this fix are "intensive". -These are the 2 quantities: +The two quantities in the global vector are -* (1) # of bonds broken on the most recent breakage timestep -* (2) cumulative # of bonds broken + (1) number of bonds broken on the most recent breakage time step + (2) cumulative number of bonds broken 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 `. diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index c286482f81..bc5e1b83f8 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -10,7 +10,7 @@ fix bond/create/angle command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... @@ -58,83 +58,84 @@ Description """"""""""" Create bonds between pairs of atoms as a simulation runs according to -specified criteria. This can be used to model cross-linking of +specified criteria. This can be used to model the cross-linking of polymers, the formation of a percolation network, etc. In this context, a bond means an interaction between a pair of atoms computed by the :doc:`bond_style ` command. Once the bond is created it will be permanently in place. Optionally, the creation of a bond -can also create angle, dihedral, and improper interactions that bond +can also create angle, dihedral, and improper interactions that the bond is part of. See the discussion of the *atype*, *dtype*, and *itype* keywords below. -This is different than a :doc:`pairwise ` bond-order -potential such as Tersoff or AIREBO which infers bonds and many-body +This process is different than a :doc:`pair-wise ` bond-order +potential such as Tersoff or AIREBO, which infer bonds and many-body interactions based on the current geometry of a small cluster of atoms -and effectively creates and destroys bonds and higher-order many-body -interactions from timestep to timestep as atoms move. +and effectively create and destroy bonds and higher-order many-body +interactions from time step to time step as the atoms move. -A check for possible new bonds is performed every *Nevery* timesteps. -If two atoms I,J are within a distance *Rmin* of each other, if I is -of atom type *itype*, if J is of atom type *jtype*, if both I and J -are in the specified fix group, if a bond does not already exist -between I and J, and if both I and J meet their respective *maxbond* -requirement (explained below), then I,J is labeled as a "possible" -bond pair. +A check for possible new bonds is performed every *Nevery* time steps. +If two atoms :math:`i` and :math:`j` are within a distance *Rmin* of each +other, atom :math:`i` is of type *itype*, atom :math:`j` is of type *jtype*, +and both :math:`i` and :math:`j` are in the specified fix group, then if a bond +does not already exist between atoms :math:`i` and :math:`j`, and if both +:math:`i` and :math:`j` meet their respective *maxbond* requirements (explained +below), then :math:`i` and :math:`j` are labeled as a "possible" bond pair. If several atoms are close to an atom, it may have multiple possible bond partners. Every atom checks its list of possible bond partners and labels the closest such partner as its "sole" bond partner. After -this is done, if atom I has atom J as its sole partner, and atom J has -atom I as its sole partner, then the I,J bond is "eligible" to be -formed. +this is done, if atom :math:`i` has atom :math:`j` as its sole partner and +atom :math:`j` has atom :math:`i` as its sole partner, then the +:math:`i,j` bond is "eligible" to be formed. -Note that these rules mean an atom will only be part of at most one -created bond on a given timestep. It also means that if atom I -chooses atom J as its sole partner, but atom J chooses atom K is its -sole partner (due to Rjk < Rij), then this means atom I will not form -a bond on this timestep, even if it has other possible bond partners. +Note that these rules mean that an atom will only be part of at most one +created bond on a given time step. It also means that if atom :math:`i` +chooses atom :math:`j` as its sole partner, but atom :math:`j` chooses atom +:math:`k` as its sole partner (because :math:`R_{jk} < R_{ij}`), then atom +:math:`i` will not form a bond on this time step, even if it has other possible +bond partners. -It is permissible to have *itype* = *jtype*\ . *Rmin* must be <= the -pairwise cutoff distance between *itype* and *jtype* atoms, as defined +It is permissible to have *itype* = *jtype*\ . *Rmin* must be :math:`\leq` the +pair-wise cutoff distance between *itype* and *jtype* atoms, as defined by the :doc:`pair_style ` command. The *iparam* and *jparam* keywords can be used to limit the bonding functionality of the participating atoms. Each atom keeps track of -how many bonds of *bondtype* it already has. If atom I of -itype already has *maxbond* bonds (as set by the *iparam* -keyword), then it will not form any more. Likewise for atom J. If -*maxbond* is set to 0, then there is no limit on the number of bonds +how many bonds of *bondtype* it already has. If atom :math:`i` of type +*itype* already has *maxbond* bonds (as set by the *iparam* +keyword), then it will not form any more, and likewise for atom :math:`j`. +If *maxbond* is set to 0, then there is no limit on the number of bonds that can be formed with that atom. The *newtype* value for *iparam* and *jparam* can be used to change -the atom type of atom I or J when it reaches *maxbond* number of bonds -of type *bondtype*\ . This means it can now interact in a pairwise +the atom type of atom :math:`i` or :math:`j` when it reaches *maxbond* number +of bonds of type *bondtype*\ . This means it can now interact in a pair-wise fashion with other atoms in a different way by specifying different :doc:`pair_coeff ` coefficients. If you do not wish the atom type to change, simply specify *newtype* as *itype* or *jtype*\ . -The *prob* keyword can also effect whether an eligible bond is +The *prob* keyword can also affect whether an eligible bond is actually created. The *fraction* setting must be a value between 0.0 and 1.0. A uniform random number between 0.0 and 1.0 is generated and -the eligible bond is only created if the random number < fraction. +the eligible bond is only created if the random number is less than *fraction*. The *aconstrain* keyword is only available with the fix -bond/create/angle command. It allows to specify a minimal and maximal -angle *amin* and *amax* between the two prospective bonding partners and -a third particle that is already bonded to one of the two partners. -Such a criterion can be important when new angles are defined together -with the formation of a new bond. Without a restriction on the +bond/create/angle command. It allows one to specify minimum and maximum +angles *amin* and *amax*, respectively, between the two prospective bonding +partners and a third particle that is already bonded to one of the two +partners. Such a criterion can be important when new angles are defined +together with the formation of a new bond. Without a restriction on the permissible angle, and for stiffer angle potentials, very large energies -can arise and lead to uncontrolled behavior. +can arise and lead to unphysical behavior. Any bond that is created is assigned a bond type of *bondtype*. When a bond is created, data structures within LAMMPS that store bond -topology are updated to reflect the creation. If the bond is part of +topologies are updated to reflect the creation. If the bond is part of new 3-body (angle) or 4-body (dihedral, improper) interactions, you -can choose to create new angles, dihedrals, impropers as well, using +can choose to create new angles, dihedrals, and impropers as well using the *atype*, *dtype*, and *itype* keywords. All of these changes -typically affect pairwise interactions between atoms that are now part +typically affect pair-wise interactions between atoms that are now part of new bonds, angles, etc. .. note:: @@ -165,19 +166,19 @@ of type *angletype*, with parameters assigned by the corresponding when bonds are created. See the :doc:`read_data ` or :doc:`create_box ` command for more details. Note that a data file with no atoms can be used if you wish to add non-bonded - atoms via the :doc:`create atoms ` command, e.g. for a - percolation simulation. + atoms via the :doc:`create atoms ` command (e.g., for a + percolation simulation). .. note:: LAMMPS stores and maintains a data structure with a list of the first, second, and third neighbors of each atom (within the bond topology of - the system) for use in weighting pairwise interactions for bonded + the system) for use in weighting pair-wise interactions for bonded atoms. Note that adding a single bond always adds a new first neighbor - but may also induce \*many\* new second and third neighbors, depending on the + but may also induce **many** new second and third neighbors, depending on the molecular topology of your system. The "extra special per atom" parameter must typically be set to allow for the new maximum total - size (first + second + third neighbors) of this per-atom list. There are 2 + size (first + second + third neighbors) of this per-atom list. There are two ways to do this. See the :doc:`read_data ` or :doc:`create_box ` commands for details. @@ -186,15 +187,16 @@ of type *angletype*, with parameters assigned by the corresponding Even if you do not use the *atype*, *dtype*, or *itype* keywords, the list of topological neighbors is updated for atoms affected by the new bond. This in turn affects which neighbors are - considered for pairwise interactions, using the weighting rules set by + considered for pair-wise interactions, using the weighting rules set by the :doc:`special_bonds ` command. Consider a new bond - created between atoms I,J. If J has a bonded neighbor K, then K - becomes a second neighbor of I. Even if the *atype* keyword is not used - to create angle I-J-K, the pairwise interaction between I and K will - be potentially turned off or weighted by the 1-3 weighting specified + created between atoms :math:`i` and :math:`j`. If :math:`j` has a bonded + neighbor :math:`k`, then :math:`k` becomes a second neighbor of :math:`i`. + Even if the *atype* keyword is not used to create angle :math:`\angle ijk`, + the pair-wise interaction between :math:`i` and :math:`k` could potentially + be turned off or weighted by the 1--3 weighting specified by the :doc:`special_bonds ` command. This is the case even if the "angle yes" option was used with that command. The same - is true for third neighbors (1-4 interactions), the *dtype* keyword, and + is true for third neighbors (1--4 interactions), the *dtype* keyword, and the "dihedral yes" option used with the :doc:`special_bonds ` command. @@ -203,20 +205,20 @@ define a :doc:`bond_style ` and use the :doc:`bond_coeff ` command to specify coefficients for the *bondtype*\ . Similarly, if new atom types are specified by the *iparam* or *jparam* keywords, they must be within the range of atom -types allowed by the simulation and pairwise coefficients must be +types allowed by the simulation and pair-wise coefficients must be specified for the new types. -Computationally, each timestep this fix operates, it loops over +Computationally, each time step this fix is invoked, it loops over neighbor lists and computes distances between pairs of atoms in the list. It also communicates between neighboring processors to coordinate which bonds are created. Moreover, if any bonds are created, neighbor lists must be immediately updated on the same -timestep. This is to insure that any pairwise interactions that +time step. This is to ensure that any pair-wise interactions that should be turned "off" due to a bond creation, because they are now excluded by the presence of the bond and the settings of the :doc:`special_bonds ` command, will be immediately -recognized. All of these operations increase the cost of a timestep. -Thus you should be cautious about invoking this fix too frequently. +recognized. All of these operations increase the cost of a time step. +Thus, you should be cautious about invoking this fix too frequently. You can dump out snapshots of the current bond topology via the :doc:`dump local ` command. @@ -225,8 +227,8 @@ You can dump out snapshots of the current bond topology via the :doc:`dump local Creating a bond typically alters the energy of a system. You should be careful not to choose bond creation criteria that induce a dramatic change in energy. For example, if you define a very stiff - harmonic bond and create it when 2 atoms are separated by a distance - far from the equilibrium bond length, then the 2 atoms will oscillate + harmonic bond and create it when two atoms are separated by a distance + far from the equilibrium bond length, then the two atoms will oscillate dramatically when the bond is formed. More generally, you may need to thermostat your system to compensate for energy changes resulting from created bonds (and angles, dihedrals, impropers). @@ -245,10 +247,10 @@ length 2, which can be accessed by various :doc:`output commands `. The vector values calculated by this fix are "intensive". -These are the 2 quantities: +The two quantities in the global vector are -* (1) # of bonds created on the most recent creation timestep -* (2) cumulative # of bonds created + (1) number of bonds created on the most recent creation time step + (2) cumulative number of bonds created 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 `. diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index a48675dcf2..c557d2617d 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -6,12 +6,12 @@ fix bond/react command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - fix ID group-ID bond/react common_keyword values ... - react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... - react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... - react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values ... + fix ID group-ID bond/react common_keyword values & + react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values & + react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values & + react react-ID react-group-ID Nevery Rmin Rmax template-ID(pre-reacted) template-ID(post-reacted) map_file individual_keyword values & ... * ID, group-ID are documented in :doc:`fix ` command. @@ -22,11 +22,12 @@ Syntax .. parsed-literal:: - *stabilization* values = *no* or *yes* *group-ID* *xmax* - *no* = no reaction site stabilization (default) - *yes* = perform reaction site stabilization - *group-ID* = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction - *xmax* = xmax value that is used by an internally-created :doc:`nve/limit ` integrator + *stabilization* values = stabilize group_prefix xmax + stabilize = *yes* or *no* + *yes* = perform reaction site stabilization + *no* = no reaction site stabilization (default) + group_prefix = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction + xmax = value that is used by an internally-created :doc:`nve/limit ` integrator *reset_mol_ids* values = *yes* or *no* *yes* = update molecule IDs based on new global topology (default) *no* = do not update molecule IDs @@ -51,18 +52,18 @@ Syntax *max_rxn* value = N N = maximum number of reactions allowed to occur *stabilize_steps* value = timesteps - timesteps = number of timesteps to apply the internally-created :doc:`nve/limit ` fix to reacting atoms - *custom_charges* value = *no* or *fragmentID* - no = update all atomic charges (default) - fragmentID = ID of molecule fragment whose charges are updated + timesteps = number of time steps to apply the internally-created :doc:`nve/limit ` fix to reacting atoms + *custom_charges* value = *no* or fragment-ID + *no* = update all atomic charges (default) + fragment-ID = ID of molecule fragment whose charges are updated *molecule* value = *off* or *inter* or *intra* - off = allow both inter- and intramolecular reactions (default) - inter = search for reactions between molecules with different IDs - intra = search for reactions within the same molecule - *modify_create* keyword values - *fit* value = *all* or *fragmentID* - all = use all eligible atoms for create-atoms fit (default) - fragmentID = ID of molecule fragment used for create-atoms fit + *off* = allow both inter- and intramolecular reactions (default) + *inter* = search for reactions between molecules with different IDs + *intra* = search for reactions within the same molecule + *modify_create* values = keyword arg + *fit* arg = *all* or fragment-ID + *all* = use all eligible atoms for create-atoms fit (default) + fragment-ID = ID of molecule fragment used for create-atoms fit *overlap* value = R R = only insert atom/molecule if further than R from existing particles (distance units) @@ -99,31 +100,32 @@ other molecules can be identified and deleted. Finally, atoms can be created and inserted at specific positions relative to the reaction site. -Fix bond/react does not use quantum mechanical (eg. fix qmmm) or -pairwise bond-order potential (eg. Tersoff or AIREBO) methods to +Fix bond/react does not use quantum mechanical (e.g., :doc:`fix qmmm `) or +pairwise bond-order potential (e.g., :doc:`Tersoff ` or +:doc:`AIREBO `) methods to determine bonding changes a priori. Rather, it uses a distance-based probabilistic criteria to effect predetermined topology changes in simulations using standard force fields. This fix was created to facilitate the dynamic creation of polymeric, amorphous or highly cross-linked systems. A suggested workflow for -using this fix is: 1) identify a reaction to be simulated 2) build a -molecule template of the reaction site before the reaction has -occurred 3) build a molecule template of the reaction site after the -reaction has occurred 4) create a map that relates the -template-atom-IDs of each atom between pre- and post-reaction molecule -templates 5) fill a simulation box with molecules and run a simulation -with fix bond/react. +using this fix is + + (1) identify a reaction to be simulated + (2) build a molecule template of the reaction site before the reaction has occurred + (3) build a molecule template of the reaction site after the reaction has occurred + (4) create a map that relates the template-atom-IDs of each atom between pre- and post-reaction molecule templates + (5) fill a simulation box with molecules and run a simulation with fix bond/react. Only one 'fix bond/react' command can be used at a time. Multiple reactions can be simultaneously applied by specifying multiple *react* arguments to a single 'fix bond/react' command. This syntax is -necessary because the 'common keywords' are applied to all reactions. +necessary because the "common" keywords are applied to all reactions. The *stabilization* keyword enables reaction site stabilization. Reaction site stabilization is performed by including reacting atoms in an internally-created fix :doc:`nve/limit ` time -integrator for a set number of timesteps given by the +integrator for a set number of time steps given by the *stabilize_steps* keyword. While reacting atoms are being time integrated by the internal nve/limit, they are prevented from being involved in any new reactions. The *xmax* value keyword should @@ -133,53 +135,54 @@ during the simulation. Fix bond/react creates and maintains two important dynamic groups of atoms when using the *stabilization* keyword. The first group contains all atoms currently involved in a reaction; this group is -automatically thermostatted by an internally-created +automatically time-integrated by an internally-created :doc:`nve/limit ` integrator. The second group contains all atoms currently not involved in a reaction. This group should be -used by a thermostat in order to time integrate the system. The name +controlled by a thermostat in order to time integrate the system. The name of this group of non-reacting atoms is created by appending '_REACT' to the group-ID argument of the *stabilization* keyword, as shown in the second example above. .. note:: - When using reaction stabilization, you should generally not have - a separate thermostat which acts on the 'all' group. + When using reaction stabilization, you should generally **not** have + a separate thermostat that acts on the "all" group. The group-ID set using the *stabilization* keyword can be an existing static group or a previously-unused group-ID. It cannot be specified -as 'all'. If the group-ID is previously unused, the fix bond/react +as "all". If the group-ID is previously unused, the fix bond/react command creates a :doc:`dynamic group ` that is initialized to include all atoms. If the group-ID is that of an existing static group, the group is used as the parent group of new, internally-created dynamic group. In both cases, this new dynamic -group is named by appending '_REACT' to the group-ID, e.g. -nvt_grp_REACT. By specifying an existing group, you may thermostat +group is named by appending '_REACT' to the group-ID (e.g., +nvt_grp_REACT). By specifying an existing group, you may thermostat constant-topology parts of your system separately. The dynamic group -contains only atoms not involved in a reaction at a given timestep, +contains only atoms not involved in a reaction at a given time step, and therefore should be used by a subsequent system-wide time -integrator such as nvt, npt, or nve, as shown in the second example -above (full examples can be found at examples/PACKAGES/reaction). The time +integrator such as :doc:`fix nvt `, :doc:`fix npt `, or +:doc:`fix nve `, as shown in the second example +above (full examples can be found in examples/PACKAGES/reaction). The time integration command should be placed after the fix bond/react command due to the internal dynamic grouping performed by fix bond/react. .. note:: If the group-ID is an existing static group, react-group-IDs - should also be specified as this static group, or a subset. + should also be specified as this static group or a subset. The *reset_mol_ids* keyword invokes the :doc:`reset_mol_ids ` command after a reaction occurs, to ensure that molecule IDs are consistent with the new bond topology. The group-ID used for :doc:`reset_mol_ids ` is the group-ID for this fix. -Resetting molecule IDs is necessarily a global operation, and so can +Resetting molecule IDs is necessarily a global operation, so it can be slow for very large systems. The following comments pertain to each *react* argument (in other -words, can be customized for each reaction, or reaction step): +words, they can be customized for each reaction, or reaction step): A check for possible new reaction sites is performed every *Nevery* -timesteps. *Nevery* can be specified with an equal-style +time steps. *Nevery* can be specified with an equal-style :doc:`variable `, whose value is rounded up to the nearest integer. @@ -194,11 +197,11 @@ reaction site is eligible to be modified to match the post-reaction template. An initiator atom pair will be identified if several conditions are -met. First, a pair of atoms I,J within the specified react-group-ID of -type itype and jtype must be separated by a distance between *Rmin* -and *Rmax*\ . *Rmin* and *Rmax* can be specified with equal-style -:doc:`variables `. For example, these reaction cutoffs can -be a function of the reaction conversion using the following commands: +met. First, a pair of atoms :math:`i` and :math:`j` within the specified +react-group-ID of type *itype* and *jtype* must be separated by a distance +between *Rmin* and *Rmax*\ . *Rmin* and *Rmax* can be specified with +equal-style :doc:`variables `. For example, these reaction cutoffs +can be functions of the reaction conversion using the following commands: .. code-block:: LAMMPS @@ -207,23 +210,28 @@ be a function of the reaction conversion using the following commands: variable rmax equal 3+f_myrxn[1]/100 # arbitrary function of reaction count The following criteria are used if multiple candidate initiator atom -pairs are identified within the cutoff distance: 1) If the initiator -atoms in the pre-reaction template are not 1-2 neighbors (i.e. not -directly bonded) the closest potential partner is chosen. 2) -Otherwise, if the initiator atoms in the pre-reaction template are 1-2 -neighbors (i.e. directly bonded) the farthest potential partner is -chosen. 3) Then, if both an atom I and atom J have each other as their -initiator partners, these two atoms are identified as the initiator -atom pair of the reaction site. Note that it can be helpful to select +pairs are identified within the cutoff distance: + + (1) If the initiator atoms in the pre-reaction template are not 1--2 + neighbors (i.e., not directly bonded) the closest potential partner is + chosen. + (2) Otherwise, if the initiator atoms in the pre-reaction template are 1--2 + neighbors (i.e. directly bonded) the farthest potential partner is + chosen. + (3) Then, if both an atom :math:`i` and atom :math:`j` have each other as + initiator partners, these two atoms are identified as the initiator atom + pair of the reaction site. + +Note that it can be helpful to select unique atom types for the initiator atoms: if an initiator atom pair -is identified, as described in the previous steps, but does not +is identified, as described in the previous steps, but it does not correspond to the same pair specified in the pre-reaction template, an otherwise eligible reaction could be prevented from occurring. Once this unique initiator atom pair is identified for each reaction, there could be two or more reactions that involve the same atom on the same -timestep. If this is the case, only one such reaction is permitted to +time step. If this is the case, only one such reaction is permitted to occur. This reaction is chosen randomly from all potential reactions -involving the overlapping atom. This capability allows e.g. for +involving the overlapping atom. This capability allows, for example, different reaction pathways to proceed from identical reaction sites with user-specified probabilities. @@ -247,19 +255,19 @@ pre-reaction template atoms should be linked to an initiator atom, via at least one path that does not involve edge atoms. When the pre-reaction template contains edge atoms, not all atoms, bonds, charges, etc. specified in the reaction templates will be updated. -Specifically, topology that involves only atoms that are 'too near' to -template edges will not be updated. The definition of 'too near the -edge' depends on which interactions are defined in the simulation. If +Specifically, topology that involves only atoms that are "too near" to +template edges will not be updated. The definition of "too near the +edge" depends on which interactions are defined in the simulation. If the simulation has defined dihedrals, atoms within two bonds of edge -atoms are considered 'too near the edge.' If the simulation defines +atoms are considered "too near the edge." If the simulation defines angles, but not dihedrals, atoms within one bond of edge atoms are -considered 'too near the edge.' If just bonds are defined, only edge -atoms are considered 'too near the edge.' +considered "too near the edge." If just bonds are defined, only edge +atoms are considered "too near the edge." .. note:: - Small molecules, i.e. ones that have all their atoms contained - within the reaction templates, never have edge atoms. + Small molecules (i.e., ones that have all their atoms contained + within the reaction templates) never have edge atoms. Note that some care must be taken when a building a molecule template for a given simulation. All atom types in the pre-reacted template @@ -282,7 +290,7 @@ provided on the :doc:`molecule ` command page. .. note:: When a reaction occurs, it is possible that the resulting - topology/atom (e.g. special bonds, dihedrals, etc.) exceeds that of + topology/atom (e.g., special bonds, dihedrals) exceeds that of the existing system and reaction templates. As when inserting molecules, enough space for this increased topology/atom must be reserved by using the relevant "extra" keywords to the @@ -292,14 +300,14 @@ The map file is a text document with the following format: A map file has a header and a body. The header of map file the contains one mandatory keyword and five optional keywords. The -mandatory keyword is 'equivalences': +mandatory keyword is *equivalences*\ : .. parsed-literal:: N *equivalences* = # of atoms N in the reaction molecule templates -The optional keywords are 'edgeIDs', 'deleteIDs', 'chiralIDs' and -'constraints': +The optional keywords are *edgeIDs*\ , *deleteIDs*\ , *chiralIDs*\ , and +*constraints*\ : .. parsed-literal:: @@ -311,25 +319,25 @@ The optional keywords are 'edgeIDs', 'deleteIDs', 'chiralIDs' and The body of the map file contains two mandatory sections and five optional sections. The first mandatory section begins with the keyword -'InitiatorIDs' and lists the two atom IDs of the initiator atom pair +"InitiatorIDs" and lists the two atom IDs of the initiator atom pair in the pre-reacted molecule template. The second mandatory section -begins with the keyword 'Equivalences' and lists a one-to-one +begins with the keyword "Equivalences" and lists a one-to-one correspondence between atom IDs of the pre- and post-reacted templates. The first column is an atom ID of the pre-reacted molecule template, and the second column is the corresponding atom ID of the post-reacted molecule template. The first optional section begins with -the keyword 'EdgeIDs' and lists the atom IDs of edge atoms in the +the keyword "EdgeIDs" and lists the atom IDs of edge atoms in the pre-reacted molecule template. The second optional section begins with -the keyword 'DeleteIDs' and lists the atom IDs of pre-reaction +the keyword "DeleteIDs" and lists the atom IDs of pre-reaction template atoms to delete. The third optional section begins with the -keyword 'CreateIDs' and lists the atom IDs of the post-reaction +keyword "CreateIDs" and lists the atom IDs of the post-reaction template atoms to create. The fourth optional section begins with the -keyword 'ChiralIDs' lists the atom IDs of chiral atoms whose +keyword "ChiralIDs" lists the atom IDs of chiral atoms whose handedness should be enforced. The fifth optional section begins with -the keyword 'Constraints' and lists additional criteria that must be +the keyword "Constraints" and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, there are -six types of constraints available, as discussed below: 'distance', -'angle', 'dihedral', 'arrhenius', 'rmsd', and 'custom'. +six types of constraints available, as discussed below: "distance", +"angle", "dihedral", "arrhenius", "rmsd", and "custom". A sample map file is given below: @@ -384,18 +392,24 @@ two sub-keywords, *fit* and *overlap*. One or more of the sub-keywords may be used after the *modify_create* keyword. The *fit* sub-keyword can be used to specify which post-reaction atoms are used for the optimal translation and rotation of the post-reaction template. The -*fragmentID* value of the *fit* sub-keyword must be the name of a +fragment-ID value of the *fit* sub-keyword must be the name of a molecule fragment defined in the post-reaction :doc:`molecule ` template, and only atoms in this fragment are used for the fit. Atoms are created only if no current atom in the simulation is -within a distance R of any created atom, including the effect of -periodic boundary conditions if applicable. R is defined by the -*overlap* sub-keyword. Note that the default value for R is 0.0, which +within a distance :math:`R` of any created atom, including the effect of +periodic boundary conditions if applicable. :math:`R` is defined by the +*overlap* sub-keyword. Note that the default value for :math:`R` is 0.0, which will allow atoms to strongly overlap if you are inserting where other atoms are present. The velocity of each created atom is initialized in a random direction with a magnitude calculated from the instantaneous temperature of the reaction site. +.. note:: + + The 'Coords' section must be included in the post-reaction template + when creating atoms because these coordinates are used to determine + where new atoms are inserted. + The handedness of atoms that are chiral centers can be enforced by listing their IDs in the ChiralIDs section. A chiral atom must be bonded to four atoms with mutually different atom types. This feature @@ -406,40 +420,40 @@ and the relative position of the fourth bonded atom determines the chiral center's handedness. Any number of additional constraints may be specified in the -Constraints section of the map file. The constraint of type 'distance' +Constraints section of the map file. The constraint of type "distance" has syntax as follows: .. parsed-literal:: distance *ID1* *ID2* *rmin* *rmax* -where 'distance' is the required keyword, *ID1* and *ID2* are +where "distance" is the required keyword, *ID1* and *ID2* are 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: +The constraint of type "angle" has the following syntax: .. parsed-literal:: angle *ID1* *ID2* *ID3* *amin* *amax* -where 'angle' is the required keyword, *ID1*, *ID2* and *ID3* are +where "angle" is the required keyword, *ID1*, *ID2* and *ID3* are 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: +The constraint of type "dihedral" has the following syntax: .. parsed-literal:: dihedral *ID1* *ID2* *ID3* *ID4* *amin* *amax* *amin2* *amax2* -where 'dihedral' is the required keyword, and *ID1*, *ID2*, *ID3* +where "dihedral" is the required keyword, and *ID1*, *ID2*, *ID3* and *ID4* are pre-reaction atom IDs (or molecule-fragment IDs, see -below). Dihedral angles are calculated in the interval (-180,180]. +below). Dihedral angles are calculated in the interval :math:`(-180^\circ,180^\circ]`. 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 @@ -447,7 +461,7 @@ 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. +angles *amin2* to *amax2* can be specified. For the 'distance', 'angle', and 'dihedral' constraints (explained above), atom IDs can be replaced by pre-reaction molecule-fragment @@ -457,11 +471,11 @@ 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: +probability according to the modified Arrhenius equation, .. math:: - k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} + k = AT^{n}e^{-E_{a}/k_{B}T}. The Arrhenius constraint has the following syntax: @@ -469,11 +483,11 @@ The Arrhenius constraint has the following syntax: arrhenius *A* *n* *E_a* *seed* -where 'arrhenius' is the required keyword, *A* is the pre-exponential +where "arrhenius" is the required keyword, *A* is the pre-exponential factor, *n* is the exponent of the temperature dependence, :math:`E_a` is the activation energy (:doc:`units ` of energy), and *seed* is a random number seed. The temperature is defined as the instantaneous -temperature averaged over all atoms in the reaction site, and is +temperature averaged over all atoms in the reaction site and is calculated in the same manner as for example :doc:`compute temp/chunk `. Currently, there are no options for additional temperature averaging or velocity-biased @@ -487,7 +501,7 @@ The constraint of type 'rmsd' has the following syntax: rmsd *RMSDmax* *molfragment* -where 'rmsd' is the required keyword, and *RMSDmax* is the maximum +where "rmsd" is the required keyword, and *RMSDmax* is the maximum root-mean-square deviation between atom positions of the pre-reaction template and the local reaction site (distance units), after optimal translation and rotation of the pre-reaction template. Optionally, the @@ -500,26 +514,26 @@ example, the molecule fragment could consist of only the backbone atoms of a polymer chain. This constraint can be used to enforce a specific relative position and orientation between reacting molecules. -The constraint of type 'custom' has the following syntax: +The constraint of type "custom" has the following syntax: .. parsed-literal:: custom *varstring* -where 'custom' is the required keyword, and *varstring* is a +where "custom" is the required keyword, and *varstring* is a variable expression. The expression must be a valid equal-style variable formula that can be read by the :doc:`variable ` command, after any special reaction functions are evaluated. If the resulting expression is zero, the reaction is prevented from occurring; otherwise, it is permitted to occur. There are two special reaction -functions available, 'rxnsum' and 'rxnave'. These functions operate +functions available, "rxnsum" and "rxnave". These functions operate over the atoms in a given reaction site, and have one mandatory argument and one optional argument. The mandatory argument is the identifier for an atom-style variable. The second, optional argument is the name of a molecule fragment in the pre-reaction template, and can be used to operate over a subset of atoms in the reaction site. -The 'rxnsum' function sums the atom-style variable over the reaction -site, while the 'rxnave' returns the average value. For example, a +The "rxnsum" function sums the atom-style variable over the reaction +site, while the "rxnave" returns the average value. For example, a constraint on the total potential energy of atoms involved in the reaction can be imposed as follows: @@ -535,8 +549,8 @@ reaction can be imposed as follows: The above example prevents the reaction from occurring unless the total potential energy of the reaction site is above 100. The variable expression can be interpreted as the probability of the reaction -occurring by using an inequality and the 'random(x,y,z)' function -available as an equal-style variable input, similar to the 'arrhenius' +occurring by using an inequality and the :doc:`random(x,y,z) ` +function available for equal-style variables, similar to the 'arrhenius' constraint above. By default, all constraints must be satisfied for the reaction to @@ -561,40 +575,42 @@ within LAMMPS that store bond topology are updated to reflect the post-reacted molecule template. All force fields with fixed bonds, angles, dihedrals or impropers are supported. -A few capabilities to note: 1) You may specify as many *react* -arguments as desired. For example, you could break down a complicated -reaction mechanism into several reaction steps, each defined by its -own *react* argument. 2) While typically a bond is formed or removed -between the initiator atoms specified in the pre-reacted molecule -template, this is not required. 3) By reversing the order of the pre- -and post- reacted molecule templates in another *react* argument, you -can allow for the possibility of one or more reverse reactions. +A few capabilities to note: + + (1) You may specify as many *react* arguments as desired. For example, you + could break down a complicated reaction mechanism into several reaction + steps, each defined by its own *react* argument. + (2) While typically a bond is formed or removed between the initiator atoms + specified in the pre-reacted molecule template, this is not required. + (3) By reversing the order of the pre- and post-reacted molecule templates in + another *react* argument, you can allow for the possibility of one or + more reverse reactions. The optional keywords deal with the probability of a given reaction occurring as well as the stable equilibration of each reaction site as -it occurs: +it occurs. The *prob* keyword can affect whether or not an eligible reaction actually occurs. The fraction setting must be a value between 0.0 and 1.0, and can be specified with an equal-style :doc:`variable `. A uniform random number between 0.0 and 1.0 is generated and the eligible reaction only occurs if the random number is less than the -fraction. Up to N reactions are permitted to occur, as optionally +fraction. Up to :math:`N` reactions are permitted to occur, as optionally specified by the *max_rxn* keyword. The *stabilize_steps* keyword allows for the specification of how many -timesteps a reaction site is stabilized before being returned to the +time steps a reaction site is stabilized before being returned to the overall system thermostat. In order to produce the most physical -behavior, this 'reaction site equilibration time' should be tuned to +behavior, this "reaction site equilibration time" should be tuned to be as small as possible while retaining stability for a given system or reaction step. After a limited number of case studies, this number -has been set to a default of 60 timesteps. Ideally, it should be +has been set to a default of 60 time steps. Ideally, it should be individually tuned for each fix reaction step. Note that in some situations, decreasing rather than increasing this parameter will result in an increase in stability. The *custom_charges* keyword can be used to specify which atoms' -atomic charges are updated. When the value is set to 'no', all atomic +atomic charges are updated. When the value is set to *no*\ , all atomic charges are updated to those specified by the post-reaction template (default). Otherwise, the value should be the name of a molecule fragment defined in the pre-reaction molecule template. In this case, @@ -602,10 +618,10 @@ only the atomic charges of atoms in the molecule fragment are updated. The *molecule* keyword can be used to force the reaction to be intermolecular, intramolecular or either. When the value is set to -'off', molecule IDs are not considered when searching for reactions -(default). When the value is set to 'inter', the initiator atoms must +*off*\ , molecule IDs are not considered when searching for reactions +(default). When the value is set to *inter*\ , the initiator atoms must have different molecule IDs in order to be considered for the -reaction. When the value is set to 'intra', only initiator atoms with +reaction. When the value is set to *intra*\ , only initiator atoms with the same molecule ID are considered for the reaction. A few other considerations: @@ -627,15 +643,15 @@ all currently-reacting atoms: This command must be added after the fix bond/react command, and will apply to all reactions. -Computationally, each timestep this fix operates, it loops over +Computationally, each time step this fix is invoked, it loops over neighbor lists (for bond-forming reactions) and computes distances between pairs of atoms in the list. It also communicates between neighboring processors to coordinate which bonds are created and/or -removed. All of these operations increase the cost of a timestep. Thus +removed. All of these operations increase the cost of a time step. Thus, you should be cautious about invoking this fix too frequently. -You can dump out snapshots of the current bond topology via the dump -local command. +You can dump out snapshots of the current bond topology via the +:doc:`dump local ` command. ---------- @@ -649,20 +665,20 @@ allow for smooth restarts. None of the :doc:`fix_modify ` options are relevant to this fix. This fix computes one statistic for each *react* argument that it -stores in a global vector, of length 'number of react arguments', that +stores in a global vector, of length (number of react arguments), that can be accessed by various :doc:`output commands `. The vector values calculated by this fix are "intensive". -These is 1 quantity for each react argument: +There is one quantity in the global vector for each *react* argument: -* (1) cumulative # of reactions occurred + (1) cumulative number of reactions that occurred 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 `. -When fix bond/react is 'unfixed', all internally-created groups are -deleted. Therefore, fix bond/react can only be unfixed after unfixing -all other fixes that use any group created by fix bond/react. +When fix bond/react is ":doc:`unfixed `", all internally-created +groups are deleted. Therefore, fix bond/react can only be unfixed after +unfixing all other fixes that use any group created by fix bond/react. Restrictions """""""""""" @@ -683,7 +699,7 @@ Default """"""" The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60, -reset_mol_ids = yes, custom_charges = no, molecule = off, modify_create = no +reset_mol_ids = yes, custom_charges = no, molecule = off, modify_create = *fit all* ---------- diff --git a/doc/src/fix_brownian.rst b/doc/src/fix_brownian.rst index fe57ecc8e0..cf3f773550 100644 --- a/doc/src/fix_brownian.rst +++ b/doc/src/fix_brownian.rst @@ -14,7 +14,7 @@ fix brownian/asphere command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID style_name temp seed keyword args @@ -27,23 +27,23 @@ Syntax .. parsed-literal:: - *rng* value = *uniform* or *gaussian* or *none* - *uniform* = use uniform random number generator - *gaussian* = use gaussian random number generator - *none* = turn off noise - *dipole* value = *mux* and *muy* and *muz* for *brownian/asphere* - *mux*, *muy*, and *muz* = update orientation of dipole having direction (*mux*,*muy*,*muz*) in body frame of rigid body - *gamma_r_eigen* values = *gr1* and *gr2* and *gr3* for *brownian/asphere* - *gr1*, *gr2*, and *gr3* = diagonal entries of body frame rotational friction tensor - *gamma_r* values = *gr* for *brownian/sphere* - *gr* = magnitude of the (isotropic) rotational friction tensor - *gamma_t_eigen* values = *gt1* and *gt2* and *gt3* for *brownian/asphere* - *gt1*, *gt2*, and *gt3* = diagonal entries of body frame translational friction tensor - *gamma_t* values = *gt* for *brownian* and *brownian/sphere* + *rng* value = *uniform* or *gaussian* or *none* + *uniform* = use uniform random number generator + *gaussian* = use gaussian random number generator + *none* = turn off noise + *dipole* value = *mux* and *muy* and *muz* for *brownian/asphere* + *mux*, *muy*, and *muz* = update orientation of dipole having direction (*mux*,*muy*,*muz*) in body frame of rigid body + *gamma_r_eigen* values = *gr1* and *gr2* and *gr3* for *brownian/asphere* + *gr1*, *gr2*, and *gr3* = diagonal entries of body frame rotational friction tensor + *gamma_r* values = *gr* for *brownian/sphere* + *gr* = magnitude of the (isotropic) rotational friction tensor + *gamma_t_eigen* values = *gt1* and *gt2* and *gt3* for *brownian/asphere* + *gt1*, *gt2*, and *gt3* = diagonal entries of body frame translational friction tensor + *gamma_t* values = *gt* for *brownian* and *brownian/sphere* *gt* = magnitude of the (isotropic) translational friction tensor - *rotation_temp* values = *T* for *brownian/sphere* and *brownian/asphere* + *rotation_temp* values = *T* for *brownian/sphere* and *brownian/asphere* *T* = rotation temperature, which can be different then *temp* when out of equilibrium - *planar_rotation* values = None (constrains rotational diffusion to be in xy plane if in 3D) + *planar_rotation* values = none (constrains rotational diffusion to be in xy plane if in 3D) Examples """""""" @@ -71,9 +71,10 @@ positions is .. math:: - d\mathbf{r} = \mathbf{\gamma}_t^{-1}\mathbf{F}dt+\sqrt{2k_BT}\mathbf{\gamma}_t^{-1/2}d\mathbf{W}_t, + d\mathbf{r} = \boldsymbol{\gamma}_t^{-1}\mathbf{F}dt + + \sqrt{2k_B T}\boldsymbol{\gamma}_t^{-1/2}d\mathbf{W}_t, -in the lab-frame (i.e. :math:`\mathbf{\gamma}_t` is not diagonal, but +in the lab-frame (i.e., :math:`\boldsymbol{\gamma}_t` is not diagonal, but only depends on orientation and so the noise is still additive). The rotational motion for the spherical and ellipsoidal particles is not @@ -92,15 +93,15 @@ updated. This style therefore requires the hybrid atom style .. math:: - \mathbf{\mu}(t+dt) = \frac{\mathbf{\mu}(t) + \mathbf{\omega} \times \mathbf{\mu}dt - }{|\mathbf{\mu}(t) + \mathbf{\omega} \times \mathbf{\mu}|} + \boldsymbol{\mu}(t+dt) = \frac{\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}dt + }{|\boldsymbol{\mu}(t) + \boldsymbol{\omega} \times \boldsymbol{\mu}|} which correctly reproduces a Boltzmann distribution of orientations and rotational diffusion moments (see :ref:`(Ilie) `) when .. math:: - \mathbf{\omega} = \frac{\mathbf{T}}{\gamma_r} + \sqrt{\frac{2 k_B T_{rot}}{\gamma_r}\frac{d\mathbf{W}}{dt}}, + \boldsymbol{\omega} = \frac{\mathbf{T}}{\gamma_r} + \sqrt{\frac{2 k_B T_{rot}}{\gamma_r}\frac{d\mathbf{W}}{dt}}, with :math:`d\mathbf{W}` being a random number with zero mean and variance :math:`dt` and :math:`T_{rot}` is *rotation_temp*. @@ -114,19 +115,20 @@ the quaternion .. math:: - \mathbf{q}(t+dt) = \frac{\mathbf{q}(t) + d\mathbf{q}}{|\mathbf{q}(t) + d\mathbf{q}|} + \mathbf{q}(t+dt) = \frac{\mathbf{q}(t) + d\mathbf{q}}{\lVert\mathbf{q}(t) + d\mathbf{q}\rVert} which correctly reproduces a Boltzmann distribution of orientations and rotational -diffusion moments (see :ref:`(Ilie) `) when the quaternion step given by +diffusion moments [see :ref:`(Ilie) `] when the quaternion step is given by .. math:: - d\mathbf{q} = \mathbf{\Psi}\mathbf{\omega}dt + d\mathbf{q} = \boldsymbol{\Psi}\boldsymbol{\omega}dt -where :math:`\mathbf{Psi}` has rows :math:`(-q_1,-q_2,-q_3)`, :math:`(q_0,-q_3,q_2)`, -:math:`(q_3,q_0,-q_1)`, and :math:`(-q_2,q_1,q_0)`. :math:`\mathbf{\omega}` is -evaluated in the body frame of reference where the friction tensor is diagonal. -See :ref:`(Delong) ` for more details of a similar algorithm. +where :math:`\boldsymbol{\Psi}` has rows :math:`(-q_1,-q_2,-q_3)`, +:math:`(q_0,-q_3,q_2)`, :math:`(q_3,q_0,-q_1)`, and :math:`(-q_2,q_1,q_0)`. +:math:`\boldsymbol{\omega}` is evaluated in the body frame of reference where the +friction tensor is diagonal. See :ref:`(Delong) ` for more details of +a similar algorithm. --------- @@ -136,11 +138,11 @@ See :ref:`(Delong) ` for more details of a similar algorithm. This integrator does not by default assume a relationship between the rotational and translational friction tensors, though such a relationship should exist in the case of no-slip boundary conditions - between the particles and the surrounding (implicit) solvent. E.g. in - the case of spherical particles, the condition + between the particles and the surrounding (implicit) solvent. For example, + in the case of spherical particles, the condition :math:`\gamma_t=3\gamma_r/\sigma^2` must be explicitly accounted for by setting *gamma_t* to 3x and *gamma_r* to x (where :math:`\sigma` - is the spherical diameter). A similar (though more complex) + is the sphere's diameter). A similar (though more complex) relationship holds for ellipsoids and rod-like particles. The translational diffusion and rotational diffusion are given by *temp/gamma_t* and *rotation_temp/gamma_r*. @@ -150,7 +152,7 @@ See :ref:`(Delong) ` for more details of a similar algorithm. .. note:: Temperature computation using the :doc:`compute temp ` - will not correctly compute temperature of these overdamped dynamics + will not correctly compute the temperature of these overdamped dynamics since we are explicitly neglecting inertial effects. Furthermore, this time integrator does not add the stochastic terms or viscous terms to the force and/or torques. Rather, they are just added in to @@ -165,7 +167,7 @@ is generated from a uniform distribution (see of noise generation as used in :doc:`fix_langevin `. If the *rng* keyword is used with the *gaussian* value, then the noise -is generated from a gaussian distribution. Typically this added +is generated from a Gaussian distribution. Typically this added complexity is unnecessary, and one should be fine using the *uniform* value for reasons argued in :ref:`(Dunweg) `. @@ -184,8 +186,8 @@ The *gamma_r_eigen*, and *gamma_t_eigen* keywords are the eigenvalues of the rotational and viscous damping tensors (having the same units as their isotropic counterparts). Required for (and only compatible with) *brownian/asphere*. For a 2D system, the first two values of -*gamma_r_eigen* must be inf (only rotation in xy plane), and the third -value of *gamma_t_eigen* must be inf (only diffusion in xy plane). +*gamma_r_eigen* must be *inf* (only rotation in *x*\ --\ *y* plane), and the third +value of *gamma_t_eigen* must be *inf* (only diffusion in the *x*\ --\ *y* plane). If the *dipole* keyword is used, then the dipole moments of the particles are updated as described above. Only compatible with *brownian/asphere* @@ -196,13 +198,13 @@ will be occur at this prescribed temperature instead of *temp*. Only compatible with *brownian/sphere* and *brownian/asphere*. If the *planar_rotation* keyword is used, then rotation is constrained -to the xy plane in a 3D simulation. Only compatible with +to the *x*\ -- *y* plane in a 3D simulation. Only compatible with *brownian/sphere* and *brownian/asphere* in 3D. ---------- .. note:: - For style *brownian/asphere*, the components *gamma_t_eigen* =(x,x,x) and + For style *brownian/asphere*, the components *gamma_t_eigen* = (x,x,x) and *gamma_r_eigen* = (y,y,y), the dynamics will replicate those of the *brownian/sphere* style with *gamma_t* = x and *gamma_r* = y. @@ -215,7 +217,6 @@ No information about this fix is written to :doc:`binary restart files `. 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 `. diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 21b235cb6b..ec7b33ce51 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * colvars = style name of this fix command * configfile = the configuration file for the colvars module -* keyword = *input* or *output* or *seed* or *tstat* +* keyword = *input* or *output* or *seed* or *unwrap* or *tstat* .. parsed-literal:: diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index ad3c37b24c..cf28509f5e 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -17,7 +17,7 @@ Syntax * M = insert a single atom or molecule every M steps * seed = random # seed (positive integer) * one or more keyword/value pairs may be appended to args -* keyword = *region* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *mol* or *rigid* or *shake* or *units* +* keyword = *region* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *target* or *mol* or *molfrac* or *rigid* or *shake* or *orient* or *units* .. parsed-literal:: diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst index e29da08c4c..cb1831d174 100644 --- a/doc/src/fix_imd.rst +++ b/doc/src/fix_imd.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * imd = style name of this fix command * port = port number on which the fix listens for an IMD client -* keyword = *unwrap* or *fscale* or *trate* +* keyword = *unwrap* or *fscale* or *trate* or *nowait* .. parsed-literal:: diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst index 50c1489d7c..396df2b926 100644 --- a/doc/src/fix_langevin.rst +++ b/doc/src/fix_langevin.rst @@ -20,7 +20,7 @@ Syntax * damp = damping parameter (time units) * seed = random number seed to use for white noise (positive integer) * zero or more keyword/value pairs may be appended -* keyword = *angmom* or *omega* or *scale* or *tally* or *zero* +* keyword = *angmom* or *gjf* or *omega* or *scale* or *tally* or *zero* .. parsed-literal:: diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index 0191f14b1c..5f20bb10b1 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -16,7 +16,7 @@ Syntax * viscosity = the fluid viscosity (units of mass/(time\*length)). * density = the fluid density. * zero or more keyword/value pairs may be appended -* keyword = *dx* or *dm* or *noise* or *stencil* or *read_restart* or *write_restart* or *zwall_velocity* or *pressurebcx* or *bodyforce* or *D3Q19* or *dumpxdmf* or *dof* or *scaleGamma* or *a0* or *npits* or *wp* or *sw* +* keyword = *dx* or *dm* or *noise* or *stencil* or *read_restart* or *write_restart* or *zwall_velocity* or *pressurebcx* or *bodyforce* or *D3Q19* or *dumpxdmf* or *linearInit* or *dof* or *scaleGamma* or *a0* or *npits* or *wp* or *sw* .. parsed-literal:: @@ -36,6 +36,7 @@ Syntax N = output the force and torque every N timesteps file = output file name timeI = 1 (use simulation time to index xdmf file), 0 (use output frame number to index xdmf file) + *linearInit* values = none = initialize density and velocity using linear interpolation (default is uniform density, no velocities) *dof* values = dof = specify the number of degrees of freedom for temperature calculation *scaleGamma* values = type gammaFactor type = atom type (1-N) diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index e0cf3a34c7..f4c5be6b12 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -12,7 +12,7 @@ Syntax * fix-ID = ID of the fix to modify * one or more keyword/value pairs may be appended -* keyword = *bodyforces* or *colname* or *dynamic/dof* or *energy* or *press* or *respa* or *temp* or *virial* +* keyword = *bodyforces* or *colname* or *dynamic/dof* or *energy* or *press* or *respa* or *temp* or *virial* .. parsed-literal:: diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 6ff3dffba3..6bff29f9dd 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * style_name = *npt/cauchy* * one or more keyword/value pairs may be appended -* 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* +* 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 *alpha* or *continue* or *fixedpoint* .. parsed-literal:: diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst index 742648ac76..6ef18ea800 100644 --- a/doc/src/fix_pour.rst +++ b/doc/src/fix_pour.rst @@ -16,7 +16,7 @@ Syntax * type = atom type to assign to inserted particles (offset for molecule insertion) * seed = random # seed (positive integer) * one or more keyword/value pairs may be appended to args -* keyword = *region* or *diam* or *vol* or *rate* or *dens* or *vel* or *mol* or *rigid* or *shake* or *ignore* +* keyword = *region* or *diam* or *id* or *vol* or *rate* or *dens* or *vel* or *mol* or *molfrac* or *rigid* or *shake* or *ignore* .. parsed-literal:: diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst index 445b86466c..9a3b6e4da3 100644 --- a/doc/src/fix_rigid.rst +++ b/doc/src/fix_rigid.rst @@ -80,7 +80,7 @@ Syntax groupID1, groupID2, ... = list of N group IDs * zero or more keyword/value pairs may be appended -* keyword = *langevin* or *reinit* or *temp* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* +* keyword = *langevin* or *reinit* or *temp* or *iso* or *aniso* or *x* or *y* or *z* or *couple* or *tparam* or *pchain* or *dilate* or *force* or *torque* or *infile* or *gravity* .. parsed-literal:: @@ -115,6 +115,11 @@ Syntax xflag,yflag,zflag = off/on if component of center-of-mass torque is active *infile* filename filename = file with per-body values of mass, center-of-mass, moments of inertia + *gravity* values = gravity-ID + gravity-ID = ID of fix gravity command to add gravitational forces + +.. + FIXME These don't seem to be included in the source code *mol* value = template-ID template-ID = ID of molecule template specified in a separate :doc:`molecule ` command diff --git a/doc/src/fix_viscosity.rst b/doc/src/fix_viscosity.rst index 204e435d6e..c99196e09b 100644 --- a/doc/src/fix_viscosity.rst +++ b/doc/src/fix_viscosity.rst @@ -17,7 +17,7 @@ Syntax * pdim = *x* or *y* or *z* = direction of momentum transfer * Nbin = # of layers in pdim direction (must be even number) * zero or more keyword/value pairs may be appended -* keyword = *swap* or *target* +* keyword = *swap* or *vtarget* .. parsed-literal:: diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst index 3028588505..014c89cfd5 100644 --- a/doc/src/fix_wall.rst +++ b/doc/src/fix_wall.rst @@ -70,7 +70,7 @@ Syntax cutoff = distance from wall at which wall-particle interaction is cut off (distance units) * zero or more keyword/value pairs may be appended -* keyword = *units* or *fld* +* keyword = *units* or *fld* or *pbc* .. parsed-literal:: diff --git a/doc/src/fix_wall_piston.rst b/doc/src/fix_wall_piston.rst index af3dece2f5..1237d1ac7c 100644 --- a/doc/src/fix_wall_piston.rst +++ b/doc/src/fix_wall_piston.rst @@ -14,7 +14,7 @@ Syntax * wall/piston = style name of this fix command * face = *zlo* * zero or more keyword/value pairs may be appended -* keyword = *pos* or *vel* or *ramp* or *units* +* keyword = *pos* or *vel* or *ramp* or *temp* or *units* .. parsed-literal:: @@ -32,6 +32,10 @@ Syntax *lattice* = the wall position is defined in lattice units *box* = the wall position is defined in simulation box units +.. + FIXME: There are several "undocumented" key words for this fix: *rough*, + *rampNL1*, *rampNL2*, *rampNL3*, *rampNL4*, and *rampNL5*. + Examples """""""" diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index b1d6efa86c..3c6fccc285 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -11,7 +11,7 @@ Syntax kspace_modify keyword value ... * one or more keyword/value pairs may be listed -* keyword = *collective* or *compute* or *cutoff/adjust* or *diff* or *disp/auto* or *fftbench* or *force/disp/kspace* or *force/disp/real* or *force* or *gewald/disp* or *gewald* or *kmax/ewald* or *mesh* or *minorder* or *mix/disp* or *order/disp* or *order* or *overlap* or *scafacos* or *slab* or *splittol* +* keyword = *collective* or *compute* or *cutoff/adjust* or *diff* or *disp/auto* or *fftbench* or *force/disp/kspace* or *force/disp/real* or *force* or *gewald/disp* or *gewald* or *kmax/ewald* or *mesh* or *minorder* or *mix/disp* or *order/disp* or *order* or *overlap* or *scafacos* or *slab* or *splittol* or *wire* .. parsed-literal:: diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index d2b8ff185d..2f7fc65852 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -6,7 +6,7 @@ mdi command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS mdi option args @@ -19,7 +19,7 @@ Syntax *elements* args = N_1 N_2 ... N_ntypes N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types *plugin* args = name keyword value keyword value ... - name = name of plugin library, e.g. lammps means a liblammps.so library will be loaded + name = name of plugin library (e.g., *lammps* means a liblammps.so library will be loaded) keyword/value pairs in any order, some are required, some are optional keywords = *mdi* or *infile* or *extra* or *command* *mdi* value = args passed to MDI for driver to operate with plugins (required) @@ -173,8 +173,8 @@ commands, which are described further below. atom type values are consistent in both codes, then the >TYPES command can be used. If not, the optional *elements* keyword can be used to specify what element each LAMMPS atom type corresponds - to. This is specified by the atomic number of the element, e.g. 13 - for Al. An atomic number must be specified for each of the ntypes + to. This is specified by the atomic number of the element (e.g., 13 + for Al). An atomic number must be specified for each of the ntypes LAMMPS atom types. Ntypes is typically specified via the create_box command or in the data file read by the read_data command. In this has been done, the MDI driver can send an @@ -325,15 +325,15 @@ able to initiate and terminate the connection to the engine code. The only current MDI driver command in LAMMPS is the :doc:`fix mdi/qm ` command. If it is only used once in an input script -then it can initiate and terminate the connection. But if it is being -issued multiple times, e.g. in a loop that issues a :doc:`clear -` command, then it cannot initiate or terminate the connection +then it can initiate and terminate the connection, but if it is being +issued multiple times (e.g., in a loop that issues a :doc:`clear +` command), then it cannot initiate or terminate the connection multiple times. Instead, the *mdi connect* and *mdi exit* commands should be used outside the loop to initiate or terminate the connection. See the examples/mdi/in.series.driver script for an example of how this is done. The LOOP in that script is reading a series of data -file configurations and passing them to an MDI engine (e.g. quantum +file configurations and passing them to an MDI engine (e.g., quantum code) for energy and force evaluation. A *clear* command inside the loop wipes out the current system so a new one can be defined. This operation also destroys all fixes. So the :doc:`fix mdi/qm @@ -356,7 +356,7 @@ LAMMPS and MDI units, which the other codes will also perform in their preferred units. LAMMPS can also be used as an MDI engine in other unit choices it -supports, e.g. *lj*, but then no unit conversion is performed. +supports (e.g., *lj*), but then no unit conversion is performed. Related commands """""""""""""""" diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index d99a3187aa..8e5c517b94 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -16,12 +16,12 @@ Syntax keyword = *delay* or *every* or *check* or *once* or *cluster* or *include* or *exclude* or *page* or *one* or *binsize* or *collection/type* or *collection/interval* *delay* value = N - N = delay building until this many steps since last build + N = delay building neighbor lists until this many steps since last build *every* value = M - M = build neighbor list every this many steps + M = consider building neighbor lists every this many steps *check* value = *yes* or *no* - *yes* = only build if some atom has moved half the skin distance or more - *no* = always build on 1st step that *every* and *delay* are satisfied + *yes* = only build if at least one atom has moved half the skin distance or more + *no* = always build on 1st step where *every* and *delay* are conditions are satisfied *once* value = *yes* or *no* *yes* = only build neighbor list once at start of run and never rebuild *no* = rebuild neighbor list according to other settings @@ -71,30 +71,53 @@ Description """"""""""" This command sets parameters that affect the building and use of -pairwise neighbor lists. Depending on what pair interactions and -other commands are defined, a simulation may require one or more -neighbor lists. +pairwise neighbor lists. Depending on what pair interactions and other +commands are defined, a simulation may require one or more neighbor +lists. -The *every*, *delay*, *check*, and *once* options affect how often -lists are built as a simulation runs. The *delay* setting means never -build new lists until at least N steps after the previous build. The -*every* setting means build lists every M steps (after the delay has +The *every*, *delay*, *check*, and *once* options affect how often lists +are built as a simulation runs. The *delay* setting means never build +new lists until at least N steps after the previous build. The *every* +setting means attempt to build lists every M steps (after the delay has passed). If the *check* setting is *no*, the lists are built on the first step that satisfies the *delay* and *every* settings. If the *check* setting is *yes*, then the *every* and *delay* settings determine when a build may possibly be performed, but an actual build -only occurs if some atom has moved more than half the skin distance -(specified in the :doc:`neighbor ` command) since the last -build. +only occurs if at least one atom has moved more than half the neighbor +skin distance (specified in the :doc:`neighbor ` command) +since the last neighbor list build. -If the *once* setting is yes, then the neighbor list is only built -once at the beginning of each run, and never rebuilt, except on steps -when a restart file is written, or steps when a fix forces a rebuild -to occur (e.g. fixes that create or delete atoms, such as :doc:`fix deposit ` or :doc:`fix evaporate `). -This setting should only be made if you are certain atoms will not -move far enough that the neighbor list should be rebuilt, e.g. running -a simulation of a cold crystal. Note that it is not that expensive to -check if neighbor lists should be rebuilt. +.. admonition:: Impact of neighbor list settings + :class: note + + The choice of neighbor list settings can have a significant impact on + the (parallel) performance of LAMMPS and the correctness of the + simulation results. Since building the neighbor lists is time + consuming, doing it less frequently can speed up a calculation. If + the lists are rebuilt too infrequently, however, interacting pairs + may be missing and thus the resulting pairwise interactions + incorrect. The optimal settings depend on many factors like the + properties of the simulated system (density, geometry, topology, + temperature, pressure), the force field parameters and settings, the + size of the timestep, neighbor list skin distance and more. The + default settings are chosen to be very conservative to guarantee + correctness of the simulation. They depend on the *check* flag + heuristics to reduce the number of neighbor list rebuilds at a minor + expense for executing the check. Determining the correctness of a + specific choice of neighbor list settings is complicated by the fact + that a neighbor list rebuild changes the order in which pairwise + interactions are computed and thus + - due to the limitations of floating-point math - the trajectory. + +If the *once* setting is yes, then the neighbor list is only built once +at the beginning of each run, and never rebuilt, except on steps when a +restart file is written, or steps when a fix forces a rebuild to occur +(e.g. fixes that create or delete atoms, such as :doc:`fix deposit +` or :doc:`fix evaporate `). This setting +should only be made if you are certain atoms will not move far enough +that the neighbor list should be rebuilt, e.g. running a simulation of a +cold crystal. Note that it is not that expensive to check if neighbor +lists should be rebuilt. When the rRESPA integrator is used (see the :doc:`run_style ` command), the *every* and *delay* parameters refer to the longest @@ -234,11 +257,11 @@ depend on their atom type. Restrictions """""""""""" -If the "delay" setting is non-zero, then it must be a multiple of the -"every" setting. +If the *delay* setting is non-zero, then it must be a multiple of the +*every* setting. -The molecule/intra and molecule/inter exclude options can only be used -with atom styles that define molecule IDs. +The *molecule/intra* and *molecule/inter* exclusion options can only +be used with atom styles that define molecule IDs. The value of the *page* setting must be at least 10x larger than the *one* setting. This insures neighbor pages are not mostly empty @@ -252,6 +275,6 @@ Related commands Default """"""" -The option defaults are delay = 10, every = 1, check = yes, once = no, +The option defaults are delay = 0, every = 1, check = yes, once = no, cluster = no, include = all (same as no include option defined), exclude = none, page = 100000, one = 2000, and binsize = 0.0. diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst index 44a14f0f45..f5c0ea14df 100644 --- a/doc/src/pair_amoeba.rst +++ b/doc/src/pair_amoeba.rst @@ -156,7 +156,7 @@ settings. ---------- -.. versionadded:: TBD +.. versionadded:: 3Nov2022 The *amoeba* and *hippo* pair styles support extraction of two per-atom quantities by the :doc:`fix pair ` command. This allows the diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index 50e1a1b023..eb6b2c4859 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -58,22 +58,26 @@ Examples .. code-block:: LAMMPS - pair_style lj/cut/dipole/cut 10.0 + pair_style lj/cut/dipole/cut 2.5 5.0 pair_coeff * * 1.0 1.0 - pair_coeff 2 3 1.0 1.0 2.5 4.0 + pair_coeff 2 3 0.8 1.0 2.5 4.0 pair_style lj/sf/dipole/sf 9.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 - pair_coeff 2 3 1.0 1.0 2.5 4.0 + pair_coeff 2 3 0.8 1.0 2.5 4.0 - pair_style lj/cut/dipole/long 10.0 + pair_style lj/cut/dipole/long 2.5 3.5 pair_coeff * * 1.0 1.0 - pair_coeff 2 3 1.0 1.0 2.5 4.0 + pair_coeff 2 3 0.8 1.0 3.0 - pair_style lj/long/dipole/long long long 3.5 10.0 + pair_style lj/long/dipole/long long long 3.5 pair_coeff * * 1.0 1.0 - pair_coeff 2 3 1.0 1.0 2.5 4.0 + pair_coeff 2 3 0.8 1.0 + + pair_style lj/long/dipole/long cut long 2.5 3.5 + pair_coeff * * 1.0 1.0 + pair_coeff 2 3 0.8 1.0 3.0 Description """"""""""" @@ -254,23 +258,28 @@ long-range LJ interactions, the :doc:`kspace_style ewald/disp ---------- -The following coefficients must be defined for each pair of atoms -types via the :doc:`pair_coeff ` command as in the examples -above, or in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands, or by mixing as described below: +The following coefficients must be defined for each pair of atoms types +via the :doc:`pair_coeff ` command as in the examples above, +or in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands, or by +mixing as described below: * :math:`\epsilon` (energy units) * :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) -The latter 2 coefficients are optional. If not specified, the global -LJ and Coulombic cutoffs specified in the pair_style command are used. -If only one cutoff is specified, it is used as the cutoff for both LJ -and Coulombic interactions for this type pair. If both coefficients -are specified, they are used as the LJ and Coulombic cutoffs for this -type pair. +The latter 2 coefficients are optional. If not specified, the global LJ +and Coulombic cutoffs specified in the pair_style command are used. If +only one cutoff is specified, it is used as the cutoff for both LJ and +Coulombic interactions for this type pair. If both coefficients are +specified, they are used as the LJ and Coulombic cutoffs for this type +pair. When using a long-rang Coulomb solver, only a global Coulomb +cutoff may be used and only the LJ cutoff may be changed with the +:doc:`pair_coeff ` command. When using the +*lj/long/dipole/long* pair style with *long* *long* setting, only a +single global cutoff may be provided and no cutoff for the +:doc:`pair_coeff ` command. ---------- diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index a7141c3849..27347b77f0 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -440,7 +440,7 @@ identical to the FS EAM files (see above). ---------- -.. versionadded:: TBD +.. versionadded:: 3Nov2022 The *eam*, *eam/alloy*, *eam/fs*, and *eam/he* pair styles support extraction of two per-atom quantities by the :doc:`fix pair ` diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 6f84b0d9c7..0b8f3e11ae 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -97,7 +97,7 @@ on particle *i* due to contact with particle *j* is given by: Where :math:`\delta_{ij} = R_i + R_j - \|\mathbf{r}_{ij}\|` is the particle overlap, :math:`R_i, R_j` are the particle radii, :math:`\mathbf{r}_{ij} = \mathbf{r}_i - \mathbf{r}_j` is the vector separating the two -particle centers (note the i-j ordering so that :math:`F_{ne}` is +particle centers (note the i-j ordering so that :math:`\mathbf{F}_{ne}` is positive for repulsion), and :math:`\mathbf{n} = \frac{\mathbf{r}_{ij}}{\|\mathbf{r}_{ij}\|}`. Therefore, for *hooke*, the units of the spring constant :math:`k_n` are *force*\ /\ *distance*, or equivalently *mass*\ /*time\^2*. diff --git a/doc/src/pair_list.rst b/doc/src/pair_list.rst index 762afb888c..fd08f9d6f0 100644 --- a/doc/src/pair_list.rst +++ b/doc/src/pair_list.rst @@ -57,7 +57,7 @@ The format of the list file is as follows: ID2 = atom ID of second atom style = style of interaction coeffs = list of coeffs - cutoff = cutoff for interaction (optional, except for style *quartic*) + cutoff = cutoff for interaction (optional) The cutoff parameter is optional for all but the *quartic* interactions. If it is not specified, the global cutoff is used. @@ -71,7 +71,7 @@ Here is an example file: 15 259 lj126 1.0 1.0 50.0 15 603 morse 10.0 1.2 2.0 10.0 # and another comment 18 470 harmonic 50.0 1.2 5.0 - 19 332 quartic 5.0 -1.2 1.2 5.0 + 19 332 quartic 10.0 5.0 -1.2 1.2 The style *lj126* computes pairwise interactions with the formula @@ -100,7 +100,7 @@ The style *harmonic* computes pairwise interactions with the formula .. math:: - E = K (r - r_0)^2 + E = K (r - r_0)^2 \qquad r < r_c and the coefficients: @@ -113,16 +113,14 @@ The style *quartic* computes pairwise interactions with the formula .. math:: - E = K (r - r_c)^2 (r - r_c -b_1) (r - r_c - b_2) \qquad r < r_c + E = K (r - r_0)^2 (r - r_0 -b_1) (r - r_0 - b_2) \qquad r < r_c and the coefficients: * :math:`K` (energy units) +* :math:`r_0` (distance units) * :math:`b_1` (distance units) * :math:`b_2` (distance units) -* :math:`r_c` (distance units) - -Note that the per list entry cutoff :math:`r_c` is **required** for *quartic* interactions. ---------- diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index 3993a4701e..fcb9c7881e 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -1,8 +1,11 @@ .. index:: pair_style mliap +.. index:: pair_style mliap/kk pair_style mliap command ======================== +Accelerator Variants: *mliap/kk* + Syntax """""" @@ -177,7 +180,7 @@ to specify the path for these *model* and *descriptor* files. larger systems since their size depends on the total number of neighbors per MPI process. -.. versionadded:: TBD +.. versionadded:: 3Nov2022 The *unified* keyword is followed by an argument specifying the filename containing the serialized unified Python object and the "ghostneigh" toggle @@ -207,6 +210,12 @@ cutoff manually, such as in the following example. on the active LAMMPS object before the pair style is defined. This call locates and loads the mliap-specific python module that is built into LAMMPS. +---------- + +.. include:: accel_styles.rst + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/pair_pace.rst b/doc/src/pair_pace.rst index b54e585f69..697a9965b6 100644 --- a/doc/src/pair_pace.rst +++ b/doc/src/pair_pace.rst @@ -104,7 +104,7 @@ requests to compute `gamma`, as shown in example below: .. code-block:: LAMMPS - pair_style pace/extrapolation + pair_style pace/extrapolation pair_coeff * * Cu.yaml Cu.asi Cu fix pace_gamma all pair 10 pace/extrapolation gamma 1 @@ -112,8 +112,7 @@ requests to compute `gamma`, as shown in example below: compute max_pace_gamma all reduce max f_pace_gamma variable dump_skip equal "c_max_pace_gamma < 5" - - dump pace_dump all custom 20 extrapolative_structures.dump id x y z f_pace_gamma + dump pace_dump all custom 20 extrapolative_structures.dump id type x y z f_pace_gamma dump_modify pace_dump skip v_dump_skip variable max_pace_gamma equal c_max_pace_gamma diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index a9b97b05c0..2249eb3c58 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -374,6 +374,7 @@ accelerated styles exist. * :doc:`vashishta ` - Vashishta 2-body and 3-body potential * :doc:`vashishta/table ` - * :doc:`wf/cut ` - Wang-Frenkel Potential for short-ranged interactions +* :doc:`ylz ` - Yuan-Li-Zhang Potential for anisotropic interactions * :doc:`yukawa ` - Yukawa potential * :doc:`yukawa/colloid ` - screened Yukawa potential for finite-size particles * :doc:`zbl ` - Ziegler-Biersack-Littmark potential diff --git a/doc/src/pair_ylz.rst b/doc/src/pair_ylz.rst new file mode 100644 index 0000000000..5c3738f509 --- /dev/null +++ b/doc/src/pair_ylz.rst @@ -0,0 +1,177 @@ +.. index:: pair_style ylz + +pair_style ylz command +=========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style ylz cutoff + + +* cutoff = global cutoff for interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style ylz 2.6 + pair_coeff * * 1.0 1.0 4 3 0.0 2.6 + + +Description +""""""""""" + +.. versionadded:: 3Nov2022 + +The *ylz* (Yuan-Li-Zhang) style computes an anisotropic interaction +between pairs of coarse-grained particles considering the relative +particle orientations. This potential was originally developed as a +particle-based solvent-free model for biological membranes +:ref:`(Yuan2010a) `. Unlike :doc:`pair_style gayberne +`, whose orientation dependence is strictly derived from +the closest distance between two ellipsoidal rigid bodies, the +orientation-dependence of this pair style is mathematically defined such +that the particles can self-assemble into one-particle-thick fluid +membranes. The potential of this pair style is described by: + +.. math:: + + U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} {u}_R(r)+\left [ 1-\phi (\mathbf{\hat{r}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<{r}_{min} \\ {u}_A(r)\phi (\mathbf{\hat{r}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ {r}_{min}`, nanoparticle +endocytosis :ref:`(Huang) `, modeling of red blood cell membranes +:ref:`(Fu) `, :ref:`(Appshaw) `, and modeling of cell +elasticity :ref:`(Becton) `. + +Use of this pair style requires the NVE, NVT, or NPT fixes with the +*asphere* extension (e.g. :doc:`fix nve/asphere `) in +order to integrate particle rotation. Additionally, :doc:`atom_style +ellipsoid ` should be used since it defines the rotational +state of each particle. + +The following coefficients must be defined for each pair of atoms types +via the :doc:`pair_coeff ` command as in the examples above, +or in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands, or by +mixing as described below: + +* :math:`\epsilon` = well depth (energy units) +* :math:`\sigma` = minimum effective particle radii (distance units) +* :math:`\zeta` = tune parameter for the slope of the attractive branch +* :math:`\mu` = parameter related to bending rigidity +* :math:`\beta` = parameter related to the spontaneous curvature +* cutoff (distance units) + +The last coefficient is optional. If not specified, the global +cutoff specified in the pair_style command is used. + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +The :doc:`pair_modify ` table option is not relevant for +this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +The *ylz* style is part of the ASPHERE package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +This pair style requires that atoms store torque and a quaternion to +represent their orientation, as defined by the :doc:`atom_style +`. It also requires they store a per-atom :doc:`shape +`. The particles cannot store a per-particle diameter. To avoid +being mistakenly considered as point particles, the shape parameters ought +to be non-spherical, like [1 0.99 0.99]. Unlike the :doc:`resquared +` pair style for which the shape directly determines the +mathematical expressions of the potential, the shape parameters for this +pair style is only involved in the computation of the moment of inertia +and thus only influences the rotational dynamics of individual +particles. + +This pair style requires that **all** atoms are ellipsoids as defined by +the :doc:`atom_style ellipsoid ` command. + + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`fix nve/asphere +:doc:`, `compute temp/asphere `, +:doc::doc:`pair_style resquared `, :doc:`pair_style +:doc:gayberne ` + +Default +""""""" + +none + +---------- + +.. _Yuan: + +**(Yuan2010a)** Yuan, Huang, Li, Lykotrafitis, Zhang, Phys. Rev. E, 82, 011905(2010). + +**(Yuan2010b)** Yuan, Huang, Zhang, Soft. Matter, 6, 4571(2010). + +.. _Huang: + +**(Huang)** Huang, Zhang, Yuan, Gao, Zhang, Nano Lett. 13, 4546(2013). + +.. _Fu: + +**(Fu)** Fu, Peng, Yuan, Kfoury, Young, Comput. Phys. Commun, 210, 193-203(2017). + +.. _Appshaw: + +**(Appshaw)** Appshaw, Seddon, Hanna, Soft. Matter,18, 1747(2022). + +.. _Becton: + +**(Becton)** Becton, Averett, Wang, Biomech. Model. Mechanobiology, 18, 425-433(2019). diff --git a/doc/src/prd.rst b/doc/src/prd.rst index 758aa4f570..0f6e9e481f 100644 --- a/doc/src/prd.rst +++ b/doc/src/prd.rst @@ -18,7 +18,7 @@ Syntax * compute-ID = ID of the compute used for event detection * random_seed = random # seed (positive integer) * zero or more keyword/value pairs may be appended -* keyword = *min* or *temp* or *vel* +* keyword = *min* or *temp* or *vel* or *time* .. parsed-literal:: diff --git a/doc/src/processors.rst b/doc/src/processors.rst index d717fa9b73..e4279c00ea 100644 --- a/doc/src/processors.rst +++ b/doc/src/processors.rst @@ -18,18 +18,17 @@ Syntax *grid* arg = gstyle params ... gstyle = *onelevel* or *twolevel* or *numa* or *custom* - onelevel params = none - twolevel params = Nc Cx Cy Cz + *onelevel* params = none + *twolevel* params = Nc Cx Cy Cz Nc = number of cores per node Cx,Cy,Cz = # of cores in each dimension of 3d sub-grid assigned to each node - numa params = none - custom params = infile + *numa* params = none + *custom* params = infile infile = file containing grid layout *map* arg = *cart* or *cart/reorder* or *xyz* or *xzy* or *yxz* or *yzx* or *zxy* or *zyx* cart = use MPI_Cart() methods to map processors to 3d grid with reorder = 0 cart/reorder = use MPI_Cart() methods to map processors to 3d grid with reorder = 1 xyz,xzy,yxz,yzx,zxy,zyx = map processors to 3d grid in IJK ordering - *numa* arg = none *part* args = Psend Precv cstyle Psend = partition # (1 to Np) which will send its processor layout Precv = partition # (1 to Np) which will recv the processor layout diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 858029caae..961b92c83e 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -71,8 +71,14 @@ Also see the explanation of the :doc:`-restart command-line switch This command can be used multiple times to add new atoms and their properties to an existing system by using the *add*, *offset*, and -*shift* keywords. See more details below, which includes the use case -for the *extra* keywords. +*shift* keywords. However, it is important to understand that several +system parameters, like the number of types of different kinds and per +atom settings are **locked in** after the first *read_data* command, +which means that no type ID (including its offset) may have a larger +value when processing additional data files than what is set by the +first data file and the corresponding *read_data* command options. See +more details on this situation below, which includes the use case for +the *extra* keywords. The *group* keyword adds all the atoms in the data file to the specified group-ID. The group will be created if it does not already diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index e1dda78374..fdbdcd228c 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -101,7 +101,7 @@ Py2 by Pz2, then Px1 must be an integer multiple of Px2, and similarly for Py1 a multiple of Py2, and Pz1 a multiple of Pz2. Typically the best way to do this is to let the first partition choose -its onn optimal layout, then require the second partition's layout to +its own optimal layout, then require the second partition's layout to match the integer multiple constraint. See the :doc:`processors ` command with its *part* keyword for a way to control this, e.g. diff --git a/doc/src/tad.rst b/doc/src/tad.rst index b36ad2e431..cc6d52d415 100644 --- a/doc/src/tad.rst +++ b/doc/src/tad.rst @@ -18,7 +18,7 @@ Syntax * tmax = reciprocal of lowest expected pre-exponential factor (time units) * compute-ID = ID of the compute used for event detection * zero or more keyword/value pairs may be appended -* keyword = *min* or *neb* or *min_style* or *neb_style* or *neb_log* +* keyword = *min* or *neb* or *neb_style* or *neb_step* or *neb_log* .. parsed-literal:: diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst index 2600b337bc..1bee26c289 100644 --- a/doc/src/thermo_modify.rst +++ b/doc/src/thermo_modify.rst @@ -28,6 +28,7 @@ Syntax *format* values = *line* string, *int* string, *float* string, ID string, or *none* string = C-style format string ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output + *or* an integer range such as 2*6 (negative values are not allowed) *or* a thermo keyword or reference to compute, fix, property or variable. *temp* value = compute ID that calculates a temperature *press* value = compute ID that calculates a pressure @@ -65,10 +66,10 @@ atom can be "lost" if it moves across a non-periodic simulation box :doc:`boundary ` or if it moves more than a box length outside the simulation domain (or more than a processor sub-domain length) before reneighboring occurs. The latter case is typically due to bad -dynamics, e.g. too large a timestep or huge forces and velocities. If +dynamics (e.g., too large a time step and/or huge forces and velocities). If the value is *ignore*, LAMMPS does not check for lost atoms. If the value is *error* or *warn*, LAMMPS checks and either issues an error or -warning. The code will exit with an error and continue with a warning. +warning. The simulation will exit with an error and continue with a warning. A warning will only be issued once, the first time an atom is lost. This can be a useful debugging option. @@ -89,10 +90,10 @@ that should be investigated, but LAMMPS cannot determine for certain whether they are an indication of an error. Some warning messages are printed during a run (or immediately before) -each time a specific MPI rank encounters the issue, e.g. bonds that are -stretched too far or dihedrals in extreme configurations. These number +each time a specific MPI rank encounters the issue (e.g., bonds that are +stretched too far or dihedrals in extreme configurations). These number of these can quickly blow up the size of the log file and screen output. -Thus a limit of 100 warning messages is applied by default. The warning +Thus, a limit of 100 warning messages is applied by default. The warning count is applied to the entire input unless reset with a ``thermo_modify warn reset`` command. If there are more warnings than the limit, LAMMPS will print one final warning that it will not print any additional @@ -160,8 +161,8 @@ for a column or field of thermodynamic output. The setting for *ID string* replaces the default text with the provided string. *ID* can be a positive integer when it represents the column number counting from the left, a negative integer when it represents the column number from -the right (i.e. -1 is the last column/keyword), or a thermo keyword (or -compute, fix, property, or variable reference) and then it replaces the +the right (i.e., :math:`-1` is the last column/keyword), or a thermo keyword +(or compute, fix, property, or variable reference) and then it replaces the string for that specific thermo keyword. The *colname* keyword can be used multiple times. If multiple *colname* @@ -171,19 +172,22 @@ to their default values. The *format* keyword can be used to change the default numeric format of any of quantities the :doc:`thermo_style ` command -outputs. All the specified format strings are C-style formats, e.g. as -used by the C/C++ printf() command. The *line* keyword takes a single +outputs. All the specified format strings are C-style formats (i.e., as +used by the C/C++ printf() command). The *line* keyword takes a single argument which is the format string for the entire line of thermo -output, with N fields, which you must enclose in quotes if it is more +output, with :math:`N` fields, which you must enclose in quotes if it is more than one field. The *int* and *float* keywords take a single format argument and are applied to all integer or floating-point quantities output. The setting for *ID string* also takes a single format argument -which is used for the indexed value in each line. The interpretation is -the same as for *colname*, i.e. a positive integer is the n-th value +that is used for the indexed value in each line. The interpretation is +the same as for *colname* (i.e., a positive integer is the n-th value corresponding to the n-th thermo keyword, a negative integer is counting -backwards, and a string matches the entry with the thermo keyword., -e.g. the fifth column is output in high precision for "format 5 %20.15g" -and the pair energy for "format epair %20.15g". +backwards, and a string matches the entry with the thermo keyword). +For example, the fifth column is output in high precision for +"format 5 %20.15g", and the pair energy for "format epair %20.15g". +The *ID* field can be a range, such as "3\*6", "*", "2*", or "\*3"; +in such cases, all fields in the range (inclusive) are set to the specified +format string. Ranges containing negative numbers are not supported. The *format* keyword can be used multiple times. The precedence is that for each value in a line of output, the *ID* format (if specified) @@ -201,8 +205,8 @@ settings, reverting all values to their default format. to the corresponding 8-byte form when it is applied to those keywords. However, when specifying the *line* option or *format ID string* option for *step* and *natoms*, you should specify a format - string appropriate for an 8-byte signed integer, e.g. one with "%ld" - or "%lld" depending on the platform. + string appropriate for an 8-byte signed integer (i.e., one with "%ld" + or "%lld", depending on the platform). The *temp* keyword is used to determine how thermodynamic temperature is calculated, which is used by all thermo quantities that require a diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 46d38975bb..fce5a62a55 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -213,6 +213,9 @@ from the list of active variables, and is thus available to be re-defined in a subsequent variable command. The *delete* style does the same thing. +Variables are **not** deleted by the :doc:`clear ` command with +the exception of atomfile-style variables. + ---------- The :doc:`Commands parse ` page explains how @@ -265,7 +268,7 @@ the first string is assigned to the variable. Each time a string is assigned. All processors assign the same string to the variable. -*Index* style variables with a single string value can also be set by +Index-style variables with a single string value can also be set by using the :doc:`command-line switch -var `. The *loop* style is identical to the *index* style except that the @@ -285,7 +288,7 @@ be one string for each processor partition or "world". LAMMPS can be run with multiple partitions via the :doc:`-partition command-line switch `. This variable command assigns one string to each world. All processors in the world are assigned the same string. -The next command cannot be used with *equal* style variables, since +The next command cannot be used with equal-style variables, since there is only one value per world. This style of variable is useful when you wish to run different simulations on different partitions, or when performing a parallel tempering simulation (see the :doc:`temper @@ -303,7 +306,7 @@ string. This continues until all the variable strings are consumed. Thus, this command can be used to run 50 simulations on 8 processor partitions. The simulations will be run one after the other on whatever partition becomes available, until they are all finished. -*Universe* style variables are incremented using the files +Universe-style variables are incremented using the files "tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will see in your directory during such a LAMMPS run. @@ -341,7 +344,9 @@ variable can be used to adapt the behavior of LAMMPS input scripts via environment variable settings, or to retrieve information that has been previously stored with the :doc:`shell putenv ` command. Note that because environment variable settings are stored by the -operating systems, they persist beyond a :doc:`clear ` command. +operating systems, they persist even if the corresponding *getenv* +style variable is deleted, and also are set for sub-shells executed +by the :doc:`shell ` command. For the *file* style, a filename is provided which contains a list of strings to assign to the variable, one per line. The strings can be @@ -373,7 +378,9 @@ This means the variable can then be evaluated as many times as desired and will return those values. There are two ways to cause the next set of per-atom values from the file to be read: use the :doc:`next ` command or the next() function in an atom-style -variable, as discussed below. +variable, as discussed below. Unlike most variable styles +atomfile-style variables are **deleted** during a :doc:`clear ` +command. The rules for formatting the file are as follows. Each time a set of per-atom values is read, a non-blank line is searched for in the file. diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst index 0c1a231e92..4749283bb8 100644 --- a/doc/src/velocity.rst +++ b/doc/src/velocity.rst @@ -33,7 +33,7 @@ Syntax *angular* = zero the angular momentum * zero or more keyword/value pairs may be appended -* keyword = *dist* or *sum* or *mom* or *rot* or *temp* or *bias* or *loop* or *units* +* keyword = *dist* or *sum* or *mom* or *rot* or *temp* or *bias* or *loop* or *rigid* or *units* .. parsed-literal:: diff --git a/doc/utils/converters/lammpsdoc/txt2html.py b/doc/utils/converters/lammpsdoc/txt2html.py index ed9f47a4e4..93f1b257a5 100755 --- a/doc/utils/converters/lammpsdoc/txt2html.py +++ b/doc/utils/converters/lammpsdoc/txt2html.py @@ -3,7 +3,7 @@ # # Python rewrite of txt2html # The original txt2html was written in C by Steve Plimpton -# (http://www.cs.sandia.gov/cgi-bin/sjplimp/) +# (https://sjplimp.github.io/) # # Copyright (C) 2015 Richard Berger # diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index 116cdb7388..524d7bf1fa 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -9,8 +9,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", "displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else", "fix_modify", "group2ndx", "hyper", "if", "improper_coeff", "improper_style", "include", "info", "jump", "kim", -"kspace_modify", "kspace_style", "label", "lattice", -"log", "mass", "message", "minimize", "min_modify", "min_style", "molecule", +"kspace_modify", "kspace_style", "label", "labelmap", "lattice", "log", +"mass", "mdi", "message", "minimize", "min_modify", "min_style", "molecule", "ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next", "package", "pair_coeff", "pair_modify", "pair_style", "pair_write", "partition", "prd", "print", "processors", "python", "quit", "read_data", diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css index 0d9ae7e1a4..5f393d1f32 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css +++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css @@ -1,4 +1,4 @@ html{box-sizing:border-box}*,:after,:before{box-sizing:inherit}article,aside,details,figcaption,figure,footer,header,hgroup,nav,section{display:block}audio,canvas,video{display:inline-block;*display:inline;*zoom:1}[hidden],audio:not([controls]){display:none}*{-webkit-box-sizing:border-box;-moz-box-sizing:border-box;box-sizing:border-box}html{font-size:100%;-webkit-text-size-adjust:100%;-ms-text-size-adjust:100%}body{margin:0}a:active,a:hover{outline:0}abbr[title]{border-bottom:1px 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a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -38,7 +38,7 @@ sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'src', '_ext')) # -- General configuration ------------------------------------------------ # If your documentation needs a minimal Sphinx version, state it here. -#needs_sphinx = '1.0' +needs_sphinx = '5.2.0' # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom @@ -53,10 +53,6 @@ extensions = [ 'tab_or_note', 'breathe', ] -# 2017-12-07: commented out, since this package is broken with Sphinx 16.x -# yet we can no longer use Sphinx 15.x, since that breaks with -# newer version of the multiprocessor module. -# 'sphinxcontrib.images', images_config = { 'default_image_width' : '25%', @@ -287,7 +283,48 @@ latex_elements = { # Additional stuff for the LaTeX preamble. 'preamble': r''' \setcounter{tocdepth}{2} +\renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm +\renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf +% Set up math fonts to match text fonts +\DeclareSymbolFont{operators} {OT1}{ptm}{m}{n} +\DeclareSymbolFont{bold} {OT1}{ptm}{bx}{n} +\DeclareSymbolFont{italic} {OT1}{ptm}{m}{it} +\DeclareSymbolFont{extraops} {OT1}{ztmcm}{m}{n} +\DeclareSymbolFont{letters} {OML}{ztmcm}{m}{it} +\DeclareSymbolFont{largesymbols}{OMX}{ztmcm}{m}{n} +% symbols (and \mathcal) are taken from computer modern. +% setup mappings +\DeclareSymbolFontAlphabet{\mathrm} {operators} +\DeclareSymbolFontAlphabet{\mathnormal}{letters} +\DeclareMathAlphabet{\mathnormal}{OT1}{ptm}{m}{n} +\DeclareMathAlphabet{\mathrm}{OT1}{ptm}{m}{n} +\DeclareMathAlphabet{\mathbf}{OT1}{ptm}{bx}{n} +\DeclareMathAlphabet{\mathit}{OT1}{ptm}{m}{it} +\DeclareMathAlphabet{\mathtt}{OT1}{pcr}{m}{n} +\SetMathAlphabet\mathit{bold}{OT1}{ptm}{bx}{it} +% declare missing operators +\DeclareMathSymbol{\omicron}{0}{operators}{`\o} +\DeclareMathSymbol{\Gamma}{\mathalpha}{extraops}{"00} +\DeclareMathSymbol{\Delta}{\mathalpha}{extraops}{"01} +\DeclareMathSymbol{\Theta}{\mathalpha}{extraops}{"02} +\DeclareMathSymbol{\Lambda}{\mathalpha}{extraops}{"03} +\DeclareMathSymbol{\Xi}{\mathalpha}{extraops}{"04} +\DeclareMathSymbol{\Pi}{\mathalpha}{extraops}{"05} +\DeclareMathSymbol{\Sigma}{\mathalpha}{extraops}{"06} +\DeclareMathSymbol{\Upsilon}{\mathalpha}{extraops}{"07} +\DeclareMathSymbol{\Phi}{\mathalpha}{extraops}{"08} +\DeclareMathSymbol{\Psi}{\mathalpha}{extraops}{"09} +\DeclareMathSymbol{\Omega}{\mathalpha}{extraops}{"0A} + \renewcommand{\AA}{\mbox{\textrm{\r{A}}}} +% Make ToC number fields wider to accommodate sections with >= 100 subsections +% or >= 10 subsections with >= 10 subsubsections +\makeatletter +\renewcommand*{\sphinxtableofcontentshook}{% + \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}} + \renewcommand*\l@subsection{\@dottedtocline{2}{4.6em}{4.5em}} +} +\makeatother ''' } @@ -372,9 +409,9 @@ at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). -The primary author of the code is Steve Plimpton, who can be emailed -at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has -more information about the code and its uses. +The LAMMPS developers can be contacted at developers@lammps.org. +The LAMMPS WWW Site at www.lammps.org has more information about +the code and its uses. """ epub_author = 'The LAMMPS Developers' diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index fc96e08d35..e9f3a4089b 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -123,6 +123,7 @@ Antonelli api Apoorva Appl +Appshaw apptainer Apu arallel @@ -181,6 +182,7 @@ Avalos avalue aveforce Avendano +Averett avi AVX awpmd @@ -237,6 +239,7 @@ bcolor bdiam bdw Beckman +Becton Belak Bellott bem @@ -270,6 +273,7 @@ bilayers binsize binstyle binutils +Biomech biomolecular biomolecule Biomolecules @@ -925,6 +929,7 @@ Emmrich emol eN endian +endocytosis energetics energyCorr eng @@ -1156,6 +1161,7 @@ ftm ftol fuer fugacity +Fu Fumi func funcs @@ -1308,6 +1314,7 @@ Hamaker Hamel Hammerschmidt Hanley +Hanna haptic Haque Hara @@ -1659,6 +1666,7 @@ kepler keV Keyes keyfile +Kfoury Khersonskii Khrapak Khvostov @@ -1914,6 +1922,7 @@ lwsock lx ly Lybrand +Lykotrafitis lyon Lysogorskiy Lyulin @@ -2024,6 +2033,7 @@ MEAM meamf meanDist mech +Mechanobiology Mecke mediumaquamarine mediumblue @@ -2542,7 +2552,6 @@ oneAPI onelevel oneway onlysalt -onn ons OO Oord @@ -2740,6 +2749,7 @@ Polym polymorph polymorphism Ponder +Ponte popen Popoola Popov @@ -3145,6 +3155,7 @@ seagreen Secor sectoring sed +Seddon segmental Seifert Seleson @@ -3694,6 +3705,7 @@ vdw vdW vdwl vec +Vecchio vectorial vectorization Vectorization @@ -3903,6 +3915,7 @@ yhi yi ylat ylo +ylz ymax ymin yml diff --git a/examples/ASPHERE/README b/examples/ASPHERE/README index 1aa9552bec..c44f7b0934 100644 --- a/examples/ASPHERE/README +++ b/examples/ASPHERE/README @@ -29,8 +29,10 @@ stochastic rotation dynamics solvent, using the fix srd command. box = 2d rigid box particles in SRDs, self-diffusion and viscosity dimer = 2d rigid dimers in SRDs, self-diffusion and viscosity ellipsoid = 2d ellipsoids in SRDs, self-diffusion and viscosity +flat_membrane = 2d flat membrane in NVE, self-diffusion and viscosity line = 2d line-faceted rigid particles, NEMD shearing for viscosity, implicit and in SRDs poly = 2d poly-disperse spheroids in SRDs, self-diffusion and viscosity star = 2d rigid star particles in SRDs, self-diffusion and viscosity tri = 3d triangle-faceted rigid particles in SRDs, NEMD shearing for viscosity +vesicle = 3d vesicle in NVE, self-diffusionand viscosity diff --git a/examples/ASPHERE/flat_membrane/in.flat_membrane b/examples/ASPHERE/flat_membrane/in.flat_membrane new file mode 100644 index 0000000000..c49961eac3 --- /dev/null +++ b/examples/ASPHERE/flat_membrane/in.flat_membrane @@ -0,0 +1,55 @@ +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d2 equal sqrt(3.0)*${r0} +variable d3 equal 3.0*${r0} +variable ro equal 2./${d1}/${d2}/${d3} + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 & + a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane + +group membrane region membrane + +set type 1 mass 1.0 + +set type 1 shape 1 0.99 0.99 + +set group all quat 0 -1 0 90 + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 + + +fix 2 all nve/asphere +run 3000 + + diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 new file mode 100644 index 0000000000..750aa5328c --- /dev/null +++ b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 @@ -0,0 +1,159 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d1 equal 0.97 +variable d2 equal sqrt(3.0)*${r0} +variable d2 equal sqrt(3.0)*0.97 +variable d3 equal 3.0*${r0} +variable d3 equal 3.0*0.97 +variable ro equal 2./${d1}/${d2}/${d3} +variable ro equal 2./0.97/${d2}/${d3} +variable ro equal 2./0.97/1.68008928334181/${d3} +variable ro equal 2./0.97/1.68008928334181/2.91 + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 2.91 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +Lattice spacing in x,y,z = 0.97 1.6800893 2.91 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +Created orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + 1 by 1 by 1 MPI processor grid +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane +Created 1920 atoms + using lattice units in orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + create_atoms CPU = 0.001 seconds + +group membrane region membrane +1920 atoms in group membrane + +set type 1 mass 1.0 +Setting atom values ... + 1920 settings made for mass + +set type 1 shape 1 1 1 +Setting atom values ... + 1920 settings made for shape + +set group all quat 0 -1 0 90 +Setting atom values ... + 1920 settings made for quat + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom +velocity all create 0.23 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.23 ${T} ${LD} 48279 +fix 1 all langevin 0.23 0.23 ${LD} 48279 +fix 1 all langevin 0.23 0.23 1 48279 + + +fix 2 all nve/asphere +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 22 23 65 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes + Step Temp Press Pxx Pyy + 0 0.23 -0.0073508785 -0.012283389 -0.012234574 + 200 0.20903886 -0.0010605951 -0.0011885957 -0.00198842 + 400 0.21898026 -0.00069250685 -0.0013217981 -0.00073225707 + 600 0.22689361 -0.00057919328 -0.00076880503 -0.0010242283 + 800 0.22983221 -0.00032145682 -0.00051928834 -0.00059337525 + 1000 0.23819392 -0.00027969126 -0.00088082301 -5.2666567e-05 + 1200 0.22053795 -0.00029571329 -0.0004446455 -0.00035529929 + 1400 0.22285021 -0.0002690371 -0.00068896571 -3.6258442e-05 + 1600 0.22687044 2.8599875e-05 -0.00032651798 0.0004056081 + 1800 0.23356905 -2.28742e-05 -0.00027073251 0.00025081131 + 2000 0.22499821 8.8230586e-06 -7.5750159e-05 0.0001988705 + 2200 0.23162995 -9.026855e-05 -0.00025832535 5.4904927e-05 + 2400 0.22920223 0.00016700455 3.5283125e-05 0.00034955857 + 2600 0.2260299 5.3095557e-05 0.00025691786 0.00013353467 + 2800 0.2296401 0.00043234854 0.00058344966 0.00063645193 + 3000 0.22564577 2.6423111e-05 8.9918406e-05 0.00022146229 +Loop time of 6.76659 on 1 procs for 3000 steps with 1920 atoms + +Performance: 383058.431 tau/day, 443.355 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.7968 | 5.7968 | 5.7968 | 0.0 | 85.67 +Neigh | 0.086077 | 0.086077 | 0.086077 | 0.0 | 1.27 +Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.51 +Output | 0.00038014 | 0.00038014 | 0.00038014 | 0.0 | 0.01 +Modify | 0.8268 | 0.8268 | 0.8268 | 0.0 | 12.22 +Other | | 0.02181 | | | 0.32 + +Nlocal: 1920 ave 1920 max 1920 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 772 ave 772 max 772 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 46804 ave 46804 max 46804 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 46804 +Ave neighs/atom = 24.377083 +Neighbor list builds = 99 +Dangerous builds = 0 + + +Total wall time: 0:00:06 diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 new file mode 100644 index 0000000000..7bbe99b58b --- /dev/null +++ b/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 @@ -0,0 +1,159 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# flat membrane demo +variable r0 equal 0.97 +variable d1 equal ${r0} +variable d1 equal 0.97 +variable d2 equal sqrt(3.0)*${r0} +variable d2 equal sqrt(3.0)*0.97 +variable d3 equal 3.0*${r0} +variable d3 equal 3.0*0.97 +variable ro equal 2./${d1}/${d2}/${d3} +variable ro equal 2./0.97/${d2}/${d3} +variable ro equal 2./0.97/1.68008928334181/${d3} +variable ro equal 2./0.97/1.68008928334181/2.91 + +variable T equal 0.23 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 ${d2} 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +lattice custom 0.421728460751825 a1 0.97 0.0 0.0 a2 0.0 1.68008928334181 0.0 a3 0.0 0.0 2.91 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 +Lattice spacing in x,y,z = 0.97 1.6800893 2.91 + + +region box block 0 40 0 24 -20 20 +create_box 1 box +Created orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + 1 by 1 by 4 MPI processor grid +region membrane block 0 40 0 24 -0.5 0.5 +create_atoms 1 region membrane +Created 1920 atoms + using lattice units in orthogonal box = (0 0 -58.2) to (38.8 40.322143 58.2) + create_atoms CPU = 0.001 seconds + +group membrane region membrane +1920 atoms in group membrane + +set type 1 mass 1.0 +Setting atom values ... + 1920 settings made for mass + +set type 1 shape 1 1 1 +Setting atom values ... + 1920 settings made for shape + +set group all quat 0 -1 0 90 +Setting atom values ... + 1920 settings made for quat + +#compute memb all temp/com +#compute rot all temp/asphere bias memb +velocity all create ${T} 87287 loop geom +velocity all create 0.23 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.01 + +#dump 1 all atom 10 dump_onlymembrane.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.23 ${T} ${LD} 48279 +fix 1 all langevin 0.23 0.23 ${LD} 48279 +fix 1 all langevin 0.23 0.23 1 48279 + + +fix 2 all nve/asphere +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 22 23 65 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.794 | 5.472 Mbytes + Step Temp Press Pxx Pyy + 0 0.23 -0.0073508785 -0.012283389 -0.012234574 + 200 0.20647718 -0.0012368074 -0.0021167303 -0.0015343502 + 400 0.21648371 -0.00085695085 -0.0015627331 -0.0011177093 + 600 0.22929515 -0.00050218657 -0.0008332 -0.00062622609 + 800 0.22062664 -0.00049172378 -0.000611884 -0.00075089294 + 1000 0.22422425 -0.00039405068 -0.00037600355 -0.00070786572 + 1200 0.2298767 -0.00025939082 -0.00021616578 -0.00053125505 + 1400 0.2335927 5.8028332e-05 0.00017530192 -3.1675138e-05 + 1600 0.22884878 -0.0001733902 -0.0008056431 0.00014276754 + 1800 0.22813498 0.00019873459 0.00051040124 5.8860949e-05 + 2000 0.2273166 -3.3595127e-05 0.0001705632 -0.00026498213 + 2200 0.2251643 -2.4517311e-05 -4.0618888e-05 1.066658e-05 + 2400 0.22460629 -4.5661259e-05 -0.00019144039 -1.6649099e-05 + 2600 0.23085675 0.00014029405 0.00017983536 0.00017895001 + 2800 0.22364591 4.2999164e-05 -0.00011000466 0.00024363243 + 3000 0.23421357 0.00023505702 0.00020752013 0.00053567111 +Loop time of 4.68577 on 4 procs for 3000 steps with 1920 atoms + +Performance: 553164.568 tau/day, 640.237 timesteps/s +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00015072 | 1.6029 | 3.8573 | 131.7 | 34.21 +Neigh | 0.00055747 | 0.025423 | 0.065858 | 17.0 | 0.54 +Comm | 0.0052259 | 0.48173 | 1.624 | 96.5 | 10.28 +Output | 0.0003894 | 0.023428 | 0.047223 | 15.0 | 0.50 +Modify | 0.00037337 | 0.2141 | 0.44595 | 46.3 | 4.57 +Other | | 2.338 | | | 49.90 + +Nlocal: 480 ave 1011 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 860 ave 1771 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 11697.8 ave 30095 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 46791 +Ave neighs/atom = 24.370313 +Neighbor list builds = 99 +Dangerous builds = 0 + + +Total wall time: 0:00:04 diff --git a/examples/ASPHERE/vesicle/in.vesicle b/examples/ASPHERE/vesicle/in.vesicle new file mode 100644 index 0000000000..ae8e2e3d75 --- /dev/null +++ b/examples/ASPHERE/vesicle/in.vesicle @@ -0,0 +1,33 @@ +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 2 all nve/asphere + +run 3000 + diff --git a/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 new file mode 100644 index 0000000000..f974a524e6 --- /dev/null +++ b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 +Reading data file ... + orthogonal box = (-35 -35 -35) to (35 35 35) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2938 atoms + 2938 ellipsoids + read_data CPU = 0.010 seconds + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom +velocity all create 0.2 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.2 ${T} ${LD} 48279 +fix 1 all langevin 0.2 0.2 ${LD} 48279 +fix 1 all langevin 0.2 0.2 1 48279 +fix 2 all nve/asphere + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 39 39 39 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.091 | 5.091 | 5.091 Mbytes + Step Temp Press Pxx Pyy + 0 0.2 -0.0054891414 -0.0052713616 -0.0053641136 + 200 0.12816247 -0.0051288861 -0.0048542514 -0.0049847561 + 400 0.1377632 -0.0048071582 -0.0045651263 -0.0048444087 + 600 0.14983781 -0.0045305725 -0.0043305994 -0.0046127777 + 800 0.16205271 -0.0041176346 -0.0040534483 -0.0041351779 + 1000 0.17462122 -0.0037000069 -0.0034938539 -0.0037915494 + 1200 0.18335448 -0.0032674318 -0.0032790248 -0.0031967931 + 1400 0.19195613 -0.0029332101 -0.0030823703 -0.0028287799 + 1600 0.19261762 -0.0025263447 -0.0025152249 -0.0026205398 + 1800 0.19758674 -0.0021087725 -0.001981333 -0.002309048 + 2000 0.19748896 -0.0017662369 -0.0019316344 -0.0016696035 + 2200 0.20196986 -0.0013363214 -0.0015581191 -0.0013384961 + 2400 0.20109248 -0.0009190831 -0.0010331417 -0.0010664316 + 2600 0.20228664 -0.00053590675 -0.00071808747 -0.00050218533 + 2800 0.20512955 -0.00030845899 -0.00016244901 -0.00047877516 + 3000 0.19855941 -7.9520073e-05 -0.00014969215 -5.4724226e-06 +Loop time of 9.6866 on 1 procs for 3000 steps with 2938 atoms + +Performance: 26758.610 tau/day, 309.706 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 | 8.3097 | 8.3097 | 8.3097 | 0.0 | 85.79 +Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 0.40 +Comm | 0.0021766 | 0.0021766 | 0.0021766 | 0.0 | 0.02 +Output | 0.00048628 | 0.00048628 | 0.00048628 | 0.0 | 0.01 +Modify | 1.3043 | 1.3043 | 1.3043 | 0.0 | 13.47 +Other | | 0.0309 | | | 0.32 + +Nlocal: 2938 ave 2938 max 2938 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 73242 ave 73242 max 73242 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 73242 +Ave neighs/atom = 24.929204 +Neighbor list builds = 26 +Dangerous builds = 0 + +Total wall time: 0:00:09 diff --git a/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 new file mode 100644 index 0000000000..0340219494 --- /dev/null +++ b/examples/ASPHERE/vesicle/log.18Oct22.vesicle.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (15 Sep 2022) + using 1 OpenMP thread(s) per MPI task +# Vesicle demo + +variable T equal 0.2 +variable LD equal 1.0 + +units lj +atom_style ellipsoid + +boundary p p p + +read_data read_data.vesicle1026 +Reading data file ... + orthogonal box = (-35 -35 -35) to (35 35 35) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2938 atoms + 2938 ellipsoids + read_data CPU = 0.137 seconds + +compute ali all temp/com +compute rott all temp/asphere bias ali + +velocity all create ${T} 87287 loop geom +velocity all create 0.2 87287 loop geom + +pair_style ylz 2.6 +pair_coeff * * 1.0 1.0 4 3 0.0 2.6 +neighbor 1.0 bin + +thermo_style custom step temp press pxx pyy +thermo 200 + +timestep 0.001 + +#dump 1 all atom 10 onlymembrane2.lammpstrj + +fix 1 all langevin ${T} ${T} ${LD} 48279 +fix 1 all langevin 0.2 ${T} ${LD} 48279 +fix 1 all langevin 0.2 0.2 ${LD} 48279 +fix 1 all langevin 0.2 0.2 1 48279 +fix 2 all nve/asphere + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair ylz command: + +@Article{Yuan10, + author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang}, + title = {One-particle-thick, solvent-free, coarse-grained model for biological and biomimetic fluid membranes}, + journal = {Phys. Rev. E}, + year = 2010, + volume = 82, + pages = {011905} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 39 39 39 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair ylz, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.9 | 4.902 Mbytes + Step Temp Press Pxx Pyy + 0 0.2 -0.0054891414 -0.0052713616 -0.0053641136 + 200 0.12893798 -0.0051492794 -0.0048734875 -0.0049624005 + 400 0.13798694 -0.004875313 -0.0047071897 -0.0049305051 + 600 0.14725193 -0.0046349542 -0.004719983 -0.0045791451 + 800 0.16146954 -0.0042232199 -0.0040789193 -0.0043672895 + 1000 0.17268468 -0.0037146703 -0.0036270393 -0.0039169034 + 1200 0.18266242 -0.0032749755 -0.0032971704 -0.0033323855 + 1400 0.18500165 -0.0028179031 -0.0030659821 -0.0027519633 + 1600 0.19513132 -0.0023407512 -0.0025109801 -0.0023416835 + 1800 0.19645259 -0.0019995412 -0.0019064341 -0.0021757747 + 2000 0.19658104 -0.0015897919 -0.0015850523 -0.0016828478 + 2200 0.1989936 -0.0011794062 -0.0011779716 -0.0012070706 + 2400 0.20011525 -0.0009147432 -0.00094040885 -0.001073922 + 2600 0.2013975 -0.00059253676 -0.00051920304 -0.00075138934 + 2800 0.19715513 -0.00020995605 -0.00024386426 -0.0005475745 + 3000 0.1976782 -0.0001308553 5.693004e-05 -0.00034478469 +Loop time of 8.46954 on 4 procs for 3000 steps with 2938 atoms + +Performance: 30603.800 tau/day, 354.211 timesteps/s +77.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1751 | 2.4162 | 2.6707 | 13.2 | 28.53 +Neigh | 0.0090503 | 0.0098389 | 0.010503 | 0.6 | 0.12 +Comm | 3.5807 | 4.1526 | 4.9283 | 24.3 | 49.03 +Output | 0.00032165 | 0.0029648 | 0.010842 | 8.4 | 0.04 +Modify | 0.34554 | 0.37442 | 0.39198 | 2.8 | 4.42 +Other | | 1.514 | | | 17.87 + +Nlocal: 734.5 ave 739 max 730 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 420.25 ave 424 max 415 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 18304.5 ave 19839 max 16636 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 73218 +Ave neighs/atom = 24.921035 +Neighbor list builds = 25 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/ASPHERE/vesicle/read_data.vesicle1026 b/examples/ASPHERE/vesicle/read_data.vesicle1026 new file mode 100644 index 0000000000..fd19a28dc9 --- /dev/null +++ b/examples/ASPHERE/vesicle/read_data.vesicle1026 @@ -0,0 +1,5894 @@ +vesicle with diameter = 30.000000 + 2938 atoms + 2938 ellipsoids + +2 atom types + + -35.000000 35.000000 xlo xhi + -35.000000 35.000000 ylo yhi + -35.000000 35.000000 zlo zhi + + +Atoms + + 1 1 1 0.236369 0.008147 0.007400 15.002449 + 2 1 1 0.236369 0.009058 0.008176 -14.997137 + 3 1 1 0.236369 0.982317 0.006003 14.977515 + 4 1 1 0.236369 0.499657 0.850462 14.970191 + 5 1 1 0.236369 -0.484200 0.858835 14.973257 + 6 1 1 0.236369 -0.980072 0.000536 14.969934 + 7 1 1 0.236369 -0.487738 -0.844341 14.972224 + 8 1 1 0.236369 0.495992 -0.848423 14.969306 + 9 1 1 0.236369 1.967468 0.003801 14.875429 + 10 1 1 0.236369 1.743277 0.918007 14.879609 + 11 1 1 0.236369 1.113786 1.613755 14.879801 + 12 1 1 0.236369 0.245704 1.952462 14.880711 + 13 1 1 0.236369 -0.684707 1.837788 14.877077 + 14 1 1 0.236369 -1.460650 1.302105 14.879852 + 15 1 1 0.236369 -1.892997 0.471044 14.878757 + 16 1 1 0.236369 -1.899581 -0.466026 14.872105 + 17 1 1 0.236369 -1.461286 -1.290651 14.873132 + 18 1 1 0.236369 -0.685121 -1.830163 14.874006 + 19 1 1 0.236369 0.243920 -1.936765 14.874140 + 20 1 1 0.236369 1.121805 -1.605111 14.873376 + 21 1 1 0.236369 1.740185 -0.902411 14.874023 + 22 1 1 0.236369 2.926712 0.009773 14.714534 + 23 1 1 0.236369 2.776288 0.954025 14.721295 + 24 1 1 0.236369 2.318645 1.800006 14.715246 + 25 1 1 0.236369 1.607352 2.458621 14.714752 + 26 1 1 0.236369 0.725955 2.844870 14.715823 + 27 1 1 0.236369 -0.234225 2.920971 14.714802 + 28 1 1 0.236369 -1.171581 2.680787 14.719352 + 29 1 1 0.236369 -1.975411 2.158632 14.715377 + 30 1 1 0.236369 -2.571940 1.394665 14.713028 + 31 1 1 0.236369 -2.879383 0.486979 14.717951 + 32 1 1 0.236369 -2.886125 -0.478112 14.715334 + 33 1 1 0.236369 -2.570883 -1.389643 14.715409 + 34 1 1 0.236369 -1.981504 -2.145722 14.712464 + 35 1 1 0.236369 -1.174532 -2.674720 14.720451 + 36 1 1 0.236369 -0.233422 -2.908453 14.716358 + 37 1 1 0.236369 0.725326 -2.834764 14.712555 + 38 1 1 0.236369 1.603735 -2.443065 14.720828 + 39 1 1 0.236369 2.318807 -1.796879 14.714596 + 40 1 1 0.236369 2.768141 -0.942174 14.717918 + 41 1 1 0.236369 3.886673 0.006786 14.495506 + 42 1 1 0.236369 3.764132 0.974945 14.490888 + 43 1 1 0.236369 3.409728 1.871221 14.498487 + 44 1 1 0.236369 2.838016 2.666692 14.495538 + 45 1 1 0.236369 2.082101 3.283022 14.494300 + 46 1 1 0.236369 1.204590 3.698422 14.497577 + 47 1 1 0.236369 0.248227 3.877786 14.494458 + 48 1 1 0.236369 -0.721005 3.814295 14.489101 + 49 1 1 0.236369 -1.645903 3.521303 14.493714 + 50 1 1 0.236369 -2.467115 2.992798 14.496967 + 51 1 1 0.236369 -3.138075 2.285655 14.496247 + 52 1 1 0.236369 -3.602861 1.435389 14.494610 + 53 1 1 0.236369 -3.845122 0.496555 14.488977 + 54 1 1 0.236369 -3.850047 -0.481406 14.496070 + 55 1 1 0.236369 -3.608468 -1.419260 14.493382 + 56 1 1 0.236369 -3.135851 -2.279685 14.495484 + 57 1 1 0.236369 -2.465065 -2.987372 14.496419 + 58 1 1 0.236369 -1.649593 -3.505831 14.496935 + 59 1 1 0.236369 -0.721615 -3.812873 14.489179 + 60 1 1 0.236369 0.246009 -3.867148 14.496686 + 61 1 1 0.236369 1.207205 -3.688069 14.494561 + 62 1 1 0.236369 2.082784 -3.269809 14.489649 + 63 1 1 0.236369 2.835124 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b/examples/COUPLE/fortran/libfwrapper.c @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index eb6f421606..4774cb6b49 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.h b/examples/COUPLE/fortran2/LAMMPS-wrapper.h index 479af91738..02e1a651a9 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.h +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.h @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index eb6f421606..4774cb6b49 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h index 553466d138..e1eec9fc72 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp index 44d7b5bca4..83d594df60 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h index d3705179ed..45c41b569a 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.h @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/multiple/multiple.cpp b/examples/COUPLE/multiple/multiple.cpp index 1b6bb66485..43dc90323b 100644 --- a/examples/COUPLE/multiple/multiple.cpp +++ b/examples/COUPLE/multiple/multiple.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/plugin/.gitignore b/examples/COUPLE/plugin/.gitignore new file mode 100644 index 0000000000..796b96d1c4 --- /dev/null +++ b/examples/COUPLE/plugin/.gitignore @@ -0,0 +1 @@ +/build diff --git a/examples/COUPLE/plugin/CMakeLists.txt b/examples/COUPLE/plugin/CMakeLists.txt new file mode 100644 index 0000000000..f4064d3f65 --- /dev/null +++ b/examples/COUPLE/plugin/CMakeLists.txt @@ -0,0 +1,47 @@ +########################################## +# CMake build system for coupling to the LAMMPS library +# where the library is loaded dynamically at runtime. +########################################## + +cmake_minimum_required(VERSION 3.10) + +# enforce out-of-source build +if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) + message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. " + "Please remove CMakeCache.txt and CMakeFiles first.") +endif() + +project(liblammpsplugin VERSION 1.0 LANGUAGES C) + +# by default, install into $HOME/.local (not /usr/local), +# so that no root access (and sudo) is needed +if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro +# and prints lots of pointless warnings about "unsafe" functions +if(MSVC) + if(CMAKE_C_COMPILER_ID STREQUAL "MSVC") + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() + endif() + add_compile_definitions(_CRT_SECURE_NO_WARNINGS) +endif() + +find_package(MPI REQUIRED) +# do not include the (obsolete) MPI C++ bindings which makes +# for leaner object files and avoids namespace conflicts +set(MPI_CXX_SKIP_MPICXX TRUE) + +########################## + +add_executable(simple-plugin simple.c liblammpsplugin.c) +target_link_libraries(simple-plugin PRIVATE MPI::MPI_C) +target_compile_definitions(simple-plugin PRIVATE LAMMPS_LIB_MPI) + +# link with -ldl or equivalent for plugin loading; except on Windows +if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + target_link_libraries(simple-plugin PRIVATE ${CMAKE_DL_LIBS}) +endif() diff --git a/examples/COUPLE/plugin/README b/examples/COUPLE/plugin/README index bced08b6d7..beed549d3f 100644 --- a/examples/COUPLE/plugin/README +++ b/examples/COUPLE/plugin/README @@ -11,32 +11,39 @@ liblammpsplugin.c is the LAMMPS library plugin loader You can then build the driver executable codes with a compile line like below. -mpicc -c -O -Wall -g -I$HOME/lammps/src liblammpsplugin.c -mpicc -c -O -Wall -g simple.c -mpicc simple.o liblammpsplugin.o -ldl -o simpleC +mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g liblammpsplugin.c +mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g simple.c +mpicc simple.o liblammpsplugin.o -ldl -o simple-plugin + +or using the provided CMake file with: + +mkdir build +cd build +cmake ../ +cmake --build . You also need to build LAMMPS as a shared library -(see examples/COUPLE/README), e.g. +(see examples/COUPLE/README), e.g. cd $HOME/lammps/src make mode=shlib mpi -or +or cd $HOME/lammps mkdir build-shared cd build-shared -cmake -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on ../cmake +cmake -D BUILD_MPI=on -D BUILD_SHARED_LIBS=on ../cmake make -You then run simpleC on a parallel machine +You then run simple-plugin on a parallel machine on some number of processors Q with 3 arguments: -% mpirun -np Q simpleC P in.lj $HOME/lammps/src/liblammps.so +% mpirun -np Q simple-plugin P in.lj $HOME/lammps/src/liblammps.so or -% mpirun -np Q simpleC P in.lj $HOME/lammps/build-shared/liblammps.so +% mpirun -np Q simple-plugin P in.lj $HOME/lammps/build-shared/liblammps.so P is the number of procs you want LAMMPS to run on (must be <= Q) and in.lj is a LAMMPS input script and the last argument is the path to diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index ea2e2ab536..996a27524f 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -18,10 +18,29 @@ a LAMMPS plugin to some other software. */ -#include "library.h" #include "liblammpsplugin.h" -#include + +#if defined(_WIN32) + +#ifndef WIN32_LEAN_AND_MEAN +#define WIN32_LEAN_AND_MEAN +#endif + +#if defined(_WIN32_WINNT) +#undef _WIN32_WINNT +#endif + +// target Windows version is windows 7 and later +#define _WIN32_WINNT _WIN32_WINNT_WIN7 +#define PSAPI_VERSION 2 + +#include +#else #include +#endif + +#include + liblammpsplugin_t *liblammpsplugin_load(const char *lib) { @@ -29,14 +48,29 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) void *handle; if (lib == NULL) return NULL; + +#ifdef _WIN32 + handle = (void *) LoadLibrary(lib); +#else handle = dlopen(lib,RTLD_NOW|RTLD_GLOBAL); +#endif if (handle == NULL) return NULL; lmp = (liblammpsplugin_t *) malloc(sizeof(liblammpsplugin_t)); lmp->handle = handle; -#define ADDSYM(symbol) lmp->symbol = dlsym(handle,"lammps_" #symbol) +#ifdef _WIN32 +#define ADDSYM(symbol) *(void **) (&lmp->symbol) = (void *) GetProcAddress((HINSTANCE) handle, "lammps_" #symbol) +#else +#define ADDSYM(symbol) *(void **) (&lmp->symbol) = dlsym(handle,"lammps_" #symbol) +#endif + +#if defined(LAMMPS_LIB_MPI) ADDSYM(open); +#else + lmp->open = NULL; +#endif + ADDSYM(open_no_mpi); ADDSYM(open_fortran); ADDSYM(close); @@ -46,6 +80,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(kokkos_finalize); ADDSYM(python_finalize); + ADDSYM(error); + ADDSYM(file); ADDSYM(command); ADDSYM(commands_list); @@ -70,6 +106,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(extract_compute); ADDSYM(extract_fix); ADDSYM(extract_variable); + ADDSYM(extract_variable_datatype); ADDSYM(set_variable); ADDSYM(gather_atoms); @@ -77,8 +114,15 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(gather_atoms_subset); ADDSYM(scatter_atoms); ADDSYM(scatter_atoms_subset); + ADDSYM(gather_bonds); + ADDSYM(gather); + ADDSYM(gather_concat); + ADDSYM(gather_subset); + ADDSYM(scatter); + ADDSYM(scatter_subset); + ADDSYM(create_atoms); ADDSYM(find_pair_neighlist); @@ -116,6 +160,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(plugin_count); ADDSYM(plugin_name); + ADDSYM(encode_image_flags); + ADDSYM(decode_image_flags); + ADDSYM(set_fix_external_callback); ADDSYM(fix_external_get_force); ADDSYM(fix_external_set_energy_global); @@ -125,6 +172,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(fix_external_set_vector_length); ADDSYM(fix_external_set_vector); + ADDSYM(flush_buffers); + ADDSYM(free); ADDSYM(is_running); @@ -139,6 +188,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) lmp->has_error = NULL; lmp->get_last_error_message = NULL; #endif + + ADDSYM(python_api_version); return lmp; } @@ -147,7 +198,11 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp) if (lmp == NULL) return 1; if (lmp->handle == NULL) return 2; +#ifdef _WIN32 + FreeLibrary((HINSTANCE) handle); +#else dlclose(lmp->handle); +#endif free((void *)lmp); return 0; } diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 219ddb2574..eb63ca6807 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -28,11 +28,71 @@ #define LAMMPS_SMALLBIG #endif +#if defined(LAMMPS_LIB_MPI) #include -#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG) -#include /* for int64_t */ #endif +#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG) +#include /* for int64_t */ +#endif + +/* The following enums must be kept in sync with the equivalent enums + * or constants in python/lammps/constants.py, fortran/lammps.f90, + * tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */ + +/* Data type constants for extracting data from atoms, computes and fixes */ + +enum _LMP_DATATYPE_CONST { + LAMMPS_INT = 0, /*!< 32-bit integer (array) */ + LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */ + LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */ + LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */ + LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */ + LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */ + LAMMPS_STRING = 6 /*!< C-String */ +}; + +/* Style constants for extracting data from computes and fixes. */ + +enum _LMP_STYLE_CONST { + LMP_STYLE_GLOBAL = 0, /*!< return global data */ + LMP_STYLE_ATOM = 1, /*!< return per-atom data */ + LMP_STYLE_LOCAL = 2 /*!< return local data */ +}; + +/* Type and size constants for extracting data from computes and fixes. */ + +enum _LMP_TYPE_CONST { + LMP_TYPE_SCALAR = 0, /*!< return scalar */ + LMP_TYPE_VECTOR = 1, /*!< return vector */ + LMP_TYPE_ARRAY = 2, /*!< return array */ + LMP_SIZE_VECTOR = 3, /*!< return length of vector */ + LMP_SIZE_ROWS = 4, /*!< return number of rows */ + LMP_SIZE_COLS = 5 /*!< return number of columns */ +}; + +/* Error codes to select the suitable function in the Error class */ + +enum _LMP_ERROR_CONST { + LMP_ERROR_WARNING = 0, /*!< call Error::warning() */ + LMP_ERROR_ONE = 1, /*!< called from one MPI rank */ + LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */ + LMP_ERROR_WORLD = 4, /*!< error on Comm::world */ + LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */ +}; + +/** Variable style constants for extracting data from variables. + * + * Must be kept in sync with the equivalent constants in python/lammps/constants.py, + * fortran/lammps.f90, and tools/swig/lammps.i */ + +enum _LMP_VAR_CONST { + LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */ + LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */ + LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */ + LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */ +}; + #ifdef __cplusplus extern "C" { #endif @@ -49,7 +109,11 @@ struct _liblammpsplugin { int abiversion; int has_exceptions; void *handle; +#if defined(LAMMPS_LIB_MPI) void *(*open)(int, char **, MPI_Comm, void **); +#else + void *open; +#endif void *(*open_no_mpi)(int, char **, void **); void *(*open_fortran)(int, char **, void **, int); void (*close)(void *); @@ -59,13 +123,15 @@ struct _liblammpsplugin { void (*kokkos_finalize)(); void (*python_finalize)(); + void (*error)(void *, int, const char *); + void (*file)(void *, char *); char *(*command)(void *, const char *); void (*commands_list)(void *, int, const char **); void (*commands_string)(void *, const char *); double (*get_natoms)(void *); - double (*get_thermo)(void *, char *); + double (*get_thermo)(void *, const char *); void (*extract_box)(void *, double *, double *, double *, double *, double *, int *, int *); @@ -78,12 +144,13 @@ struct _liblammpsplugin { int *(*extract_global_datatype)(void *, const char *); void *(*extract_global)(void *, const char *); - void *(*extract_atom_datatype)(void *, const char *); + int *(*extract_atom_datatype)(void *, const char *); void *(*extract_atom)(void *, const char *); void *(*extract_compute)(void *, const char *, int, int); void *(*extract_fix)(void *, const char *, int, int, int, int); void *(*extract_variable)(void *, const char *, char *); + int (*extract_variable_datatype)(void *, const char *); int (*set_variable)(void *, char *, char *); void (*gather_atoms)(void *, char *, int, int, void *); @@ -93,22 +160,26 @@ struct _liblammpsplugin { void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *); void (*gather_bonds)(void *, void *); - -// lammps_create_atoms() takes tagint and imageint as args -// ifdef insures they are compatible with rest of LAMMPS -// caller must match to how LAMMPS library is built + + void (*gather)(void *, char *, int, int, void *); + void (*gather_concat)(void *, char *, int, int, void *); + void (*gather_subset)(void *, char *, int, int, int, int *,void *); + void (*scatter)(void *, char *, int, int, void *); + void (*scatter_subset)(void *, char *, int, int, int, int *, void *); + +/* lammps_create_atoms() takes tagint and imageint as args + * the ifdef insures they are compatible with rest of LAMMPS + * caller must match to how LAMMPS library is built */ #ifndef LAMMPS_BIGBIG - void (*create_atoms)(void *, int, int *, int *, double *, - double *, int *, int); + void (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int); #else - void (*create_atoms)(void *, int, int64_t *, int *, double *, - double *, int64_t *, int); + void (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int); #endif int (*find_pair_neighlist)(void *, const char *, int, int, int); int (*find_fix_neighlist)(void *, const char *, int); - int (*find_compute_neighlist)(void *, char *, int); + int (*find_compute_neighlist)(void *, const char *, int); int (*neighlist_num_elements)(void *, int); void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **); @@ -141,8 +212,16 @@ struct _liblammpsplugin { int (*plugin_count)(); int (*plugin_name)(int, char *, char *, int); - void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void*); - void (*fix_external_get_force)(void *, const char *); +#if !defined(LAMMPS_BIGBIG) + int (*encode_image_flags)(int, int, int); + void (*decode_image_flags)(int, int *); +#else + int64_t (*encode_image_flags)(int, int, int); + void (*decode_image_flags)(int64_t, int *); +#endif + + void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void *); + double **(*fix_external_get_force)(void *, const char *); void (*fix_external_set_energy_global)(void *, const char *, double); void (*fix_external_set_energy_peratom)(void *, const char *, double *); void (*fix_external_set_virial_global)(void *, const char *, double *); @@ -150,6 +229,8 @@ struct _liblammpsplugin { void (*fix_external_set_vector_length)(void *, const char *, int); void (*fix_external_set_vector)(void *, const char *, int, double); + void (*flush_buffers)(void *); + void (*free)(void *); void (*is_running)(void *); @@ -157,6 +238,8 @@ struct _liblammpsplugin { int (*has_error)(void *); int (*get_last_error_message)(void *, char *, int); + + int (*python_api_version)(); }; typedef struct _liblammpsplugin liblammpsplugin_t; diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c index dc3934b40c..8383584a38 100644 --- a/examples/COUPLE/plugin/simple.c +++ b/examples/COUPLE/plugin/simple.c @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -19,10 +19,16 @@ in.lammps = LAMMPS input script See README for compilation instructions */ +#include + #include #include #include -#include + +/* define so interface to lammps_open() is available, + since we will run on split communicator */ +#define LAMMPS_LIB_MPI 1 + #include "liblammpsplugin.h" /* this is the include for the plugin loader */ int main(int narg, char **arg) @@ -87,7 +93,13 @@ int main(int narg, char **arg) MPI_Abort(MPI_COMM_WORLD,1); } } - if (lammps == 1) lmp = plugin->open(0,NULL,comm_lammps,NULL); + if (lammps == 1) { + if (plugin->open == NULL) { + printf("ERROR: liblammpsmpi.c must be compiled with -DLAMMPS_LIB_MPI=1 for this program\n"); + MPI_Abort(MPI_COMM_WORLD,2); + } + lmp = plugin->open(0,NULL,comm_lammps,NULL); + } while (1) { if (me == 0) { @@ -112,23 +124,23 @@ int main(int narg, char **arg) int natoms = plugin->get_natoms(lmp); x = (double *) malloc(3*natoms*sizeof(double)); - plugin->gather_atoms(lmp,"x",1,3,x); + plugin->gather_atoms(lmp,(char *)"x",1,3,x); v = (double *) malloc(3*natoms*sizeof(double)); - plugin->gather_atoms(lmp,"v",1,3,v); + plugin->gather_atoms(lmp,(char *)"v",1,3,v); double epsilon = 0.1; x[0] += epsilon; - plugin->scatter_atoms(lmp,"x",1,3,x); + plugin->scatter_atoms(lmp,(char *)"x",1,3,x); plugin->command(lmp,"run 1"); } - // extract force on single atom two different ways + /* extract force on single atom two different ways */ if (lammps == 1) { double **f = (double **) plugin->extract_atom(lmp,"f"); printf("Force on 1 atom via extract_atom: %g\n",f[0][0]); - double *fx = (double *) plugin->extract_variable(lmp,"fx","all"); + double *fx = (double *) plugin->extract_variable(lmp,"fx",(char *)"all"); printf("Force on 1 atom via extract_variable: %g\n",fx[0]); } @@ -160,7 +172,7 @@ int main(int narg, char **arg) if (v) free(v); if (type) free(type); - // close down LAMMPS + /* close down LAMMPS */ if (lammps == 1) { plugin->close(lmp); diff --git a/examples/COUPLE/simple/CMakeLists.txt b/examples/COUPLE/simple/CMakeLists.txt index 4112eaa4e7..d9b877ec76 100644 --- a/examples/COUPLE/simple/CMakeLists.txt +++ b/examples/COUPLE/simple/CMakeLists.txt @@ -1,17 +1,44 @@ cmake_minimum_required(VERSION 3.10) -project(simple CXX) -set(LAMMPS_SRC_DIRECTORY "" CACHE PATH "Path for lammps source") -if(NOT LAMMPS_SRC_DIRECTORY STREQUAL "" AND EXISTS ${LAMMPS_SRC_DIRECTORY}/cmake/CMakeLists.txt) - option(BUILD_LIB "Build LAMMPS library" ON) - add_subdirectory(${LAMMPS_SRC_DIRECTORY}/cmake lammps) -else() +# enforce out-of-source build +if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) + message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. " + "Please remove CMakeCache.txt and CMakeFiles first.") +endif() + +project(couple-simple VERSION 1.0 LANGUAGES C CXX) + +# by default, install into $HOME/.local (not /usr/local), +# so that no root access (and sudo) is needed +if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro +# and prints lots of pointless warnings about "unsafe" functions +if(MSVC) + if(CMAKE_C_COMPILER_ID STREQUAL "MSVC") + if(LAMMPS_EXCEPTIONS) + add_compile_options(/EHsc) + endif() + endif() + add_compile_definitions(_CRT_SECURE_NO_WARNINGS) +endif() + +find_package(MPI QUIET) +# do not include the (obsolete) MPI C++ bindings which makes +# for leaner object files and avoids namespace conflicts +set(MPI_CXX_SKIP_MPICXX TRUE) + +########################## + +# build within LAMMPS build system +if(NOT LAMMPS_SOURCE_DIR) find_package(LAMMPS REQUIRED) endif() add_executable(simpleCC simple.cpp) target_link_libraries(simpleCC LAMMPS::lammps) -enable_language(C) add_executable(simpleC simple.c) target_link_libraries(simpleC LAMMPS::lammps) diff --git a/examples/COUPLE/simple/simple.c b/examples/COUPLE/simple/simple.c index 603ff270b7..fe2864f41e 100644 --- a/examples/COUPLE/simple/simple.c +++ b/examples/COUPLE/simple/simple.c @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index c05266975e..bf1174267e 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90 index 56b1534c40..8902104e47 100644 --- a/examples/COUPLE/simple/simple.f90 +++ b/examples/COUPLE/simple/simple.f90 @@ -1,6 +1,6 @@ ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! www.cs.sandia.gov/~sjplimp/lammps.html -! Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +! https://www.lammps.org/, Sandia National Laboratories +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/COUPLE/simple/simple_f77.f90 b/examples/COUPLE/simple/simple_f77.f90 index 374a0748ee..ac1c03f061 100644 --- a/examples/COUPLE/simple/simple_f77.f90 +++ b/examples/COUPLE/simple/simple_f77.f90 @@ -1,6 +1,6 @@ ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! www.cs.sandia.gov/~sjplimp/lammps.html -! Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +! https://www.lammps.org/, Sandia National Laboratories +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py index 2cd6f46aec..330215bd80 100644 --- a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py +++ b/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py index d2ba3ba980..cd7465acdb 100644 --- a/examples/PACKAGES/cgdna/util/generate.py +++ b/examples/PACKAGES/cgdna/util/generate.py @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp index bc2f6869dc..2db7645245 100644 --- a/examples/plugins/angle_zero2.cpp +++ b/examples/plugins/angle_zero2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/angle_zero2.h b/examples/plugins/angle_zero2.h index e9a5df3ae4..1bdda7472d 100644 --- a/examples/plugins/angle_zero2.h +++ b/examples/plugins/angle_zero2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp index 768f176c63..7ca904b31d 100644 --- a/examples/plugins/bond_zero2.cpp +++ b/examples/plugins/bond_zero2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/bond_zero2.h b/examples/plugins/bond_zero2.h index e01ec8c1fc..52b919567a 100644 --- a/examples/plugins/bond_zero2.h +++ b/examples/plugins/bond_zero2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp index a597d7a48e..df4e873993 100644 --- a/examples/plugins/dihedral_zero2.cpp +++ b/examples/plugins/dihedral_zero2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/dihedral_zero2.h b/examples/plugins/dihedral_zero2.h index ca0e49b21a..2e28d6e943 100644 --- a/examples/plugins/dihedral_zero2.h +++ b/examples/plugins/dihedral_zero2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp index 498cb40d21..321dd802b6 100644 --- a/examples/plugins/fix_nve2.cpp +++ b/examples/plugins/fix_nve2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/fix_nve2.h b/examples/plugins/fix_nve2.h index 3be0131d28..83c334c658 100644 --- a/examples/plugins/fix_nve2.h +++ b/examples/plugins/fix_nve2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp index 9b0335df8b..c2b9203832 100644 --- a/examples/plugins/improper_zero2.cpp +++ b/examples/plugins/improper_zero2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/improper_zero2.h b/examples/plugins/improper_zero2.h index f561a4ae19..8ce2f2d001 100644 --- a/examples/plugins/improper_zero2.h +++ b/examples/plugins/improper_zero2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp index 738fd53e87..f09be36585 100644 --- a/examples/plugins/pair_morse2.cpp +++ b/examples/plugins/pair_morse2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/pair_morse2.h b/examples/plugins/pair_morse2.h index c796cd1164..149a518908 100644 --- a/examples/plugins/pair_morse2.h +++ b/examples/plugins/pair_morse2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp index 9c81bad970..71313bd5f3 100644 --- a/examples/plugins/pair_morse2_omp.cpp +++ b/examples/plugins/pair_morse2_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/examples/plugins/pair_morse2_omp.h b/examples/plugins/pair_morse2_omp.h index ec8f28e074..79f729efde 100644 --- a/examples/plugins/pair_morse2_omp.h +++ b/examples/plugins/pair_morse2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp index c5197a67a6..ed264aa00b 100644 --- a/examples/plugins/pair_zero2.cpp +++ b/examples/plugins/pair_zero2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/plugins/pair_zero2.h b/examples/plugins/pair_zero2.h index 8c8ed6f59e..6be0c5b0f1 100644 --- a/examples/plugins/pair_zero2.h +++ b/examples/plugins/pair_zero2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 3355db5209..3ab7a26d25 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -1,7 +1,7 @@ ! ------------------------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS Development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -19,8 +19,12 @@ ! Karl D. Hammond ! University of Missouri, 2012-2020 ! +! Contributing authors: +! - Axel Kohlmeyer , Temple University, 2020-2022 +! - Karl D. Hammond , University of Missouri, 2022 +! ! The Fortran module tries to follow the API of the C library interface -! closely, but like the Python wrapper it employs an object-oriented +! closely, but like the Python wrapper, it employs an object-oriented ! approach. To accommodate the object-oriented approach, all exported ! subroutines and functions have to be implemented in Fortran and ! call the interfaced C-style functions with adapted calling conventions @@ -40,15 +44,16 @@ MODULE LIBLAMMPS ! Data type constants for extracting data from global, atom, compute, and fix ! ! Must be kept in sync with the equivalent declarations in - ! src/library.h and python/lammps/constants.py + ! src/library.h, python/lammps/constants.py, tools/swig/lammps.i, + ! and examples/COUPLE/plugin/liblammpsplugin.h ! ! These are NOT part of the API (the part the user sees) INTEGER(c_int), PARAMETER :: & - LAMMPS_INT = 0, & ! 32-bit integer (array) + LAMMPS_INT = 0, & ! 32-bit integer (or array) LAMMPS_INT_2D = 1, & ! two-dimensional 32-bit integer array - LAMMPS_DOUBLE = 2, & ! 64-bit double (array) + LAMMPS_DOUBLE = 2, & ! 64-bit double (or array) LAMMPS_DOUBLE_2D = 3, & ! two-dimensional 64-bit double array - LAMMPS_INT64 = 4, & ! 64-bit integer (array) + LAMMPS_INT64 = 4, & ! 64-bit integer (or array) LAMMPS_INT64_2D = 5, & ! two-dimensional 64-bit integer array LAMMPS_STRING = 6, & ! C-String LMP_STYLE_GLOBAL = 0, & ! request global compute/fix/etc. data @@ -119,24 +124,53 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_scatter_atoms_double GENERIC :: scatter_atoms => lmp_scatter_atoms_int, & lmp_scatter_atoms_double -! PROCEDURE, PRIVATE :: lmp_scatter_atoms_subset_int PROCEDURE, PRIVATE :: lmp_scatter_atoms_subset_double GENERIC :: scatter_atoms_subset => lmp_scatter_atoms_subset_int, & lmp_scatter_atoms_subset_double + PROCEDURE, PRIVATE :: lmp_gather_bonds_small + PROCEDURE, PRIVATE :: lmp_gather_bonds_big + GENERIC :: gather_bonds => lmp_gather_bonds_small, & + lmp_gather_bonds_big +! + PROCEDURE, PRIVATE :: lmp_create_atoms_int + PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig + GENERIC :: create_atoms => lmp_create_atoms_int, & + lmp_create_atoms_bigbig + PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist + PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist + PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist + PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements + PROCEDURE :: neighlist_element_neighbors => lmp_neighlist_element_neighbors PROCEDURE :: version => lmp_version - PROCEDURE,NOPASS :: get_os_info => lmp_get_os_info - PROCEDURE,NOPASS :: config_has_mpi_support => lmp_config_has_mpi_support - PROCEDURE,NOPASS :: config_has_gzip_support => lmp_config_has_gzip_support - PROCEDURE,NOPASS :: config_has_png_support => lmp_config_has_png_support - PROCEDURE,NOPASS :: config_has_jpeg_support => lmp_config_has_jpeg_support - PROCEDURE,NOPASS :: config_has_ffmpeg_support & - => lmp_config_has_ffmpeg_support - PROCEDURE,NOPASS :: config_has_exceptions => lmp_config_has_exceptions - PROCEDURE,NOPASS :: config_has_package => lmp_config_has_package - PROCEDURE,NOPASS :: config_package_count => lammps_config_package_count - PROCEDURE,NOPASS :: config_package_name => lmp_config_package_name - PROCEDURE,NOPASS :: installed_packages => lmp_installed_packages + PROCEDURE, NOPASS :: get_os_info => lmp_get_os_info + PROCEDURE, NOPASS :: config_has_mpi_support => lmp_config_has_mpi_support + PROCEDURE, NOPASS :: config_has_gzip_support => lmp_config_has_gzip_support + PROCEDURE, NOPASS :: config_has_png_support => lmp_config_has_png_support + PROCEDURE, NOPASS :: config_has_jpeg_support => lmp_config_has_jpeg_support + PROCEDURE, NOPASS :: config_has_ffmpeg_support & + => lmp_config_has_ffmpeg_support + PROCEDURE, NOPASS :: config_has_exceptions => lmp_config_has_exceptions + PROCEDURE, NOPASS :: config_has_package => lmp_config_has_package + PROCEDURE, NOPASS :: config_package_count => lammps_config_package_count + PROCEDURE :: config_package_name => lmp_config_package_name + PROCEDURE :: installed_packages => lmp_installed_packages + PROCEDURE, NOPASS :: config_accelerator => lmp_config_accelerator + PROCEDURE, NOPASS :: has_gpu_device => lmp_has_gpu_device + PROCEDURE, NOPASS :: get_gpu_device_info => lmp_get_gpu_device_info + PROCEDURE :: has_style => lmp_has_style + PROCEDURE :: style_count => lmp_style_count + PROCEDURE :: style_name => lmp_style_name + PROCEDURE :: has_id => lmp_has_id + PROCEDURE :: id_count => lmp_id_count + PROCEDURE :: id_name => lmp_id_name + PROCEDURE, NOPASS :: plugin_count => lammps_plugin_count + PROCEDURE :: plugin_name => lmp_plugin_name + PROCEDURE :: encode_image_flags => lmp_encode_image_flags + PROCEDURE, PRIVATE :: lmp_decode_image_flags + PROCEDURE, PRIVATE :: lmp_decode_image_flags_bigbig + GENERIC :: decode_image_flags => lmp_decode_image_flags, & + lmp_decode_image_flags_bigbig ! PROCEDURE :: flush_buffers => lmp_flush_buffers PROCEDURE :: is_running => lmp_is_running @@ -197,6 +231,11 @@ MODULE LIBLAMMPS CHARACTER(LEN=:), ALLOCATABLE :: str END TYPE lammps_variable_data + TYPE, EXTENDS(lammps_data_baseclass) :: lammps_image_data + INTEGER(c_int) :: i32 + INTEGER(c_int64_t) :: i64 + END TYPE lammps_image_data + ! This overloads the assignment operator (=) so that assignments of the ! form ! nlocal = extract_global('nlocal') @@ -217,6 +256,9 @@ MODULE LIBLAMMPS MODULE PROCEDURE assign_double_to_lammps_variable_data, & assign_doublevec_to_lammps_variable_data, & assign_string_to_lammps_variable_data + ! Image data, too + MODULE PROCEDURE assign_int_to_lammps_image_data, & + assign_int64_to_lammps_image_data END INTERFACE ! interface definitions for calling functions in library.cpp @@ -349,13 +391,6 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_extract_global_datatype END FUNCTION lammps_extract_global_datatype - FUNCTION c_strlen(str) BIND(C,name='strlen') - IMPORT :: c_ptr, c_size_t - IMPLICIT NONE - TYPE(c_ptr), INTENT(IN), VALUE :: str - INTEGER(c_size_t) :: c_strlen - END FUNCTION c_strlen - FUNCTION lammps_extract_global(handle, name) BIND(C) IMPORT :: c_ptr IMPLICIT NONE @@ -452,7 +487,11 @@ MODULE LIBLAMMPS INTEGER(c_int), VALUE :: count, ndata, type END SUBROUTINE lammps_scatter_atoms_subset - !SUBROUTINE lammps_gather_bonds + SUBROUTINE lammps_gather_bonds(handle, data) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, data + END SUBROUTINE lammps_gather_bonds !SUBROUTINE lammps_gather @@ -462,18 +501,55 @@ MODULE LIBLAMMPS !SUBROUTINE lammps_scatter_subset - !(generic / id, type, and image are special) / requires LAMMPS_BIGBIG - !INTEGER(c_int) FUNCTION lammps_create_atoms + FUNCTION lammps_create_atoms(handle, n, id, type, x, v, image, bexpand) & + BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id, type, x, v, image + INTEGER(c_int), VALUE :: n, bexpand + INTEGER(c_int) :: lammps_create_atoms + END FUNCTION lammps_create_atoms - !INTEGER(c_int) FUNCTION lammps_find_pair_neighlist + FUNCTION lammps_find_pair_neighlist(handle, style, exact, nsub, reqid) & + BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, style + INTEGER(c_int), VALUE :: exact, nsub, reqid + INTEGER(c_int) :: lammps_find_pair_neighlist + END FUNCTION lammps_find_pair_neighlist - !INTEGER(c_int) FUNCTION lammps_find_fix_neighlist + FUNCTION lammps_find_fix_neighlist(handle, id, reqid) BIND(C) + IMPORT :: c_int, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: reqid + INTEGER(c_int) :: lammps_find_fix_neighlist + END FUNCTION lammps_find_fix_neighlist - !INTEGER(c_int) FUNCTION lammps_find_compute_neighlist + FUNCTION lammps_find_compute_neighlist(handle, id, reqid) BIND(C) + IMPORT :: c_int, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: reqid + INTEGER(c_int) :: lammps_find_compute_neighlist + END FUNCTION lammps_find_compute_neighlist - !INTEGER(c_int) FUNCTION lammps_neighlist_num_elements + FUNCTION lammps_neighlist_num_elements(handle, idx) BIND(C) + IMPORT :: c_ptr, c_int + TYPE(c_ptr), VALUE :: handle + INTEGER(c_int), VALUE :: idx + INTEGER(c_int) :: lammps_neighlist_num_elements + END FUNCTION lammps_neighlist_num_elements - !SUBROUTINE lammps_neighlist_element_neighbors + SUBROUTINE lammps_neighlist_element_neighbors(handle, idx, element, & + iatom, numneigh, neighbors) BIND(C) + IMPORT :: c_ptr, c_int + TYPE(c_ptr), VALUE :: handle + INTEGER(c_int), VALUE :: idx, element + INTEGER(c_int) :: iatom, numneigh + TYPE(c_ptr) :: neighbors + END SUBROUTINE lammps_neighlist_element_neighbors FUNCTION lammps_version(handle) BIND(C) IMPORT :: c_ptr, c_int @@ -546,20 +622,88 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: buffer END FUNCTION lammps_config_package_name - !LOGICAL FUNCTION lammps_config_accelerator - !LOGICAL FUNCTION lammps_has_gpu_device - !SUBROUTINE lammps_get_gpu_device + FUNCTION lammps_config_accelerator(package, category, setting) BIND(C) + IMPORT :: c_int, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: package, category, setting + INTEGER(c_int) :: lammps_config_accelerator + END FUNCTION lammps_config_accelerator - !LOGICAL FUNCTION lammps_has_id - !INTEGER(c_int) FUNCTION lammps_id_count - !SUBROUTINE lammps_id_name + FUNCTION lammps_has_gpu_device() BIND(C) + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int) :: lammps_has_gpu_device + END FUNCTION lammps_has_gpu_device - !INTEGER(c_int) FUNCTION lammps_plugin_count - !SUBROUTINE lammps_plugin_name + SUBROUTINE lammps_get_gpu_device_info(buffer, buf_size) BIND(C) + IMPORT :: c_int, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: buffer + INTEGER(c_int), VALUE :: buf_size + END SUBROUTINE lammps_get_gpu_device_info - !Both of these use LAMMPS_BIGBIG - !INTEGER(LAMMPS_imageint) FUNCTION lammps_encode_image_flags - !SUBROUTINE lammps_decode_image_flags + FUNCTION lammps_has_style(handle, category, name) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category, name + INTEGER(c_int) :: lammps_has_style + END FUNCTION lammps_has_style + + FUNCTION lammps_style_count(handle, category) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category + INTEGER(c_int) :: lammps_style_count + END FUNCTION lammps_style_count + + FUNCTION lammps_style_name(handle, category, idx, buffer, buf_size) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category, buffer + INTEGER(c_int), VALUE :: idx, buf_size + INTEGER(c_int) :: lammps_style_name + END FUNCTION lammps_style_name + + FUNCTION lammps_has_id(handle, category, name) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category, name + INTEGER(c_int) :: lammps_has_id + END FUNCTION lammps_has_id + + FUNCTION lammps_id_count(handle, category) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category + INTEGER(c_int) :: lammps_id_count + END FUNCTION lammps_id_count + + FUNCTION lammps_id_name(handle, category, idx, buffer, buf_size) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, category, buffer + INTEGER(c_int), VALUE :: idx, buf_size + INTEGER(c_int) :: lammps_id_name + END FUNCTION lammps_id_name + + FUNCTION lammps_plugin_count() BIND(C) + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int) :: lammps_plugin_count + END FUNCTION lammps_plugin_count + + FUNCTION lammps_plugin_name(idx, stylebuf, namebuf, buf_size) BIND(C) + IMPORT :: c_int, c_ptr + IMPLICIT NONE + INTEGER(c_int), VALUE :: idx, buf_size + TYPE(c_ptr), VALUE :: stylebuf, namebuf + INTEGER(c_int) :: lammps_plugin_name + END FUNCTION lammps_plugin_name + + ! We don't call lammps_encode_image_flags because its interface is + ! ambiguous: we don't know sizeof(imageint) prior to compile time. + ! It is re-written in Fortran below. It was easier to do the same for + ! lammps_decode_image_flags's equivalent. !SUBROUTINE lammps_set_fix_external_callback ! may have trouble.... !FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:) @@ -577,13 +721,6 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_flush_buffers - FUNCTION lammps_malloc(size) BIND(C, name='malloc') - IMPORT :: c_ptr, c_size_t - IMPLICIT NONE - INTEGER(c_size_t), VALUE :: size - TYPE(c_ptr) :: lammps_malloc - END FUNCTION lammps_malloc - SUBROUTINE lammps_free(ptr) BIND(C) IMPORT :: c_ptr IMPLICIT NONE @@ -616,6 +753,23 @@ MODULE LIBLAMMPS INTEGER(c_int), VALUE :: buf_size END FUNCTION lammps_get_last_error_message + !--------------------------------------------------------------------- + ! Utility functions imported for convenience (not in library.h) + !--------------------------------------------------------------------- + FUNCTION lammps_malloc(size) BIND(C, name='malloc') + IMPORT :: c_ptr, c_size_t + IMPLICIT NONE + INTEGER(c_size_t), VALUE :: size + TYPE(c_ptr) :: lammps_malloc + END FUNCTION lammps_malloc + + FUNCTION c_strlen(str) BIND(C, name='strlen') + IMPORT :: c_ptr, c_size_t + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: str + INTEGER(c_size_t) :: c_strlen + END FUNCTION c_strlen + END INTERFACE CONTAINS @@ -682,7 +836,7 @@ CONTAINS ! equivalent function to lammps_error() SUBROUTINE lmp_error(self, error_type, error_text) CLASS(lammps) :: self - INTEGER :: error_type + INTEGER(c_int) :: error_type CHARACTER(len=*) :: error_text TYPE(c_ptr) :: str @@ -830,11 +984,9 @@ CONTAINS CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: name TYPE(lammps_data) :: global_data - INTEGER(c_int) :: datatype TYPE(c_ptr) :: Cname, Cptr - INTEGER(c_size_t) :: length, i - CHARACTER(KIND=c_char, LEN=1), DIMENSION(:), POINTER :: Fptr + INTEGER(c_size_t) :: length ! Determine vector length ! FIXME Is there a way to get the length of the vector from C rather @@ -845,7 +997,7 @@ CONTAINS length = 3 CASE DEFAULT length = 1 - ! string cases are overridden later + ! string cases doesn't use "length" END SELECT Cname = f2c_string(name) @@ -882,12 +1034,7 @@ CONTAINS END IF CASE (LAMMPS_STRING) global_data%datatype = DATA_STRING - length = c_strlen(Cptr) - CALL C_F_POINTER(Cptr, Fptr, [length]) - ALLOCATE(CHARACTER(LEN=length) :: global_data%str) - DO i = 1, length - global_data%str(i:i) = Fptr(i) - END DO + global_data%str = c2f_string(Cptr) CASE DEFAULT CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'Unknown pointer type in extract_global') @@ -955,6 +1102,7 @@ CONTAINS CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'per-atom property ' // name // 'not found in extract_setting') CASE DEFAULT + error_msg = '' WRITE(error_msg,'(A,I0,A)') 'return value ', datatype, & ' from lammps_extract_atom_datatype not known [Fortran/extract_atom]' CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg) @@ -1134,8 +1282,7 @@ CONTAINS TYPE(lammps_variable_data) :: variable_data TYPE(c_ptr) :: Cptr, Cname, Cgroup, Cveclength - INTEGER(c_size_t) :: length, i - CHARACTER(KIND=c_char, LEN=1), DIMENSION(:), POINTER :: Cstring + INTEGER(c_size_t) :: length INTEGER(c_int) :: datatype REAL(c_double), POINTER :: double => NULL() REAL(c_double), DIMENSION(:), POINTER :: double_vec => NULL() @@ -1186,11 +1333,8 @@ CONTAINS CASE (LMP_VAR_STRING) variable_data%datatype = DATA_STRING length = c_strlen(Cptr) - CALL C_F_POINTER(Cptr, Cstring, [length]) ALLOCATE(CHARACTER(LEN=length) :: variable_data%str) - DO i = 1, length - variable_data%str(i:i) = Cstring(i) - END DO + variable_data%str = c2f_string(Cptr) ! DO NOT deallocate the C pointer CASE (-1) CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & @@ -1484,6 +1628,7 @@ CONTAINS CALL lammps_free(Cname) END SUBROUTINE lmp_scatter_atoms_double + ! equivalent function to lammps_scatter_atoms_subset (for integers) SUBROUTINE lmp_scatter_atoms_subset_int(self, name, ids, data) CLASS(lammps), INTENT(IN) :: self CHARACTER(LEN=*), INTENT(IN) :: name @@ -1508,6 +1653,7 @@ CONTAINS CALL lammps_free(Cname) END SUBROUTINE lmp_scatter_atoms_subset_int + ! equivalent function to lammps_scatter_atoms_subset (for doubles) SUBROUTINE lmp_scatter_atoms_subset_double(self, name, ids, data) CLASS(lammps), INTENT(IN) :: self CHARACTER(LEN=*), INTENT(IN) :: name @@ -1532,6 +1678,282 @@ CONTAINS CALL lammps_free(Cname) END SUBROUTINE lmp_scatter_atoms_subset_double + ! equivalent function to lammps_gather_bonds (LAMMPS_SMALLSMALL or SMALLBIG) + SUBROUTINE lmp_gather_bonds_small(self, data) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: size_tagint, size_bigint + INTEGER(c_int), POINTER :: nbonds_small + INTEGER(c_int64_t), POINTER :: nbonds_big + TYPE(c_ptr) :: Cdata + + size_tagint = lmp_extract_setting(self, 'tagint') + IF (size_tagint /= 4_c_int) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Incompatible integer kind in gather_bonds [Fortran API]') + END IF + IF (ALLOCATED(data)) DEALLOCATE(data) + size_bigint = lmp_extract_setting(self, 'bigint') + IF (size_bigint == 4_c_int) THEN + nbonds_small = lmp_extract_global(self, 'nbonds') + ALLOCATE(data(3*nbonds_small)) + ELSE + nbonds_big = lmp_extract_global(self, 'nbonds') + ALLOCATE(data(3*nbonds_big)) + END IF + Cdata = C_LOC(data(1)) + CALL lammps_gather_bonds(self%handle, Cdata) + END SUBROUTINE lmp_gather_bonds_small + + ! equivalent function to lammps_gather_bonds (LAMMPS_BIGBIG) + SUBROUTINE lmp_gather_bonds_big(self, data) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data + INTEGER(c_int) :: size_tagint + INTEGER(c_int64_t), POINTER :: nbonds + TYPE(c_ptr) :: Cdata + + size_tagint = lmp_extract_setting(self, 'tagint') + IF (size_tagint /= 8_c_int) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Incompatible integer kind in gather_bonds [Fortran API]') + END IF + nbonds = lmp_extract_global(self, 'nbonds') + IF (ALLOCATED(data)) DEALLOCATE(data) + ALLOCATE(data(3*nbonds)) + Cdata = C_LOC(data(1)) + CALL lammps_gather_bonds(self%handle, Cdata) + END SUBROUTINE lmp_gather_bonds_big + + ! equivalent function to lammps_create_atoms (int ids or id absent) + SUBROUTINE lmp_create_atoms_int(self, id, type, x, v, image, bexpand) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), DIMENSION(:), TARGET, OPTIONAL :: id, image + INTEGER(c_int), DIMENSION(:), TARGET, OPTIONAL :: type + REAL(c_double), DIMENSION(:), TARGET, OPTIONAL :: x, v + LOGICAL, OPTIONAL :: bexpand + INTEGER(c_int) :: n, Cbexpand + TYPE(c_ptr) :: Cid, Ctype, Cx, Cv, Cimage + INTEGER(c_int) :: tagint_size, atoms_created + + ! type is actually NOT optional, but we can't make id optional without it, + ! so we check at run-time + IF (.NOT. PRESENT(type)) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'the "type" argument to create_atoms is required& + & [Fortran/create_atoms]') + END IF + + tagint_size = lmp_extract_setting(self, 'tagint') + IF (tagint_size /= 4_c_int .AND. (PRESENT(id) .OR. PRESENT(image))) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Unable to create_atoms; your id/image array types are incompatible& + & with LAMMPS_SMALLBIG and LAMMPS_SMALLSMALL [Fortran/create_atoms]') + END IF + n = SIZE(type, KIND=c_int) + IF (PRESENT(bexpand)) THEN + IF (bexpand) THEN + Cbexpand = 1_c_int + ELSE + Cbexpand = 0_c_int + END IF + ELSE + Cbexpand = 0_c_int + END IF + IF (PRESENT(id)) THEN + Cid = C_LOC(id(1)) + ELSE + Cid = c_null_ptr + END IF + IF (PRESENT(type)) THEN + Ctype = C_LOC(type(1)) + END IF + IF (PRESENT(image)) THEN + Cimage = C_LOC(image(1)) + ELSE + Cimage = c_null_ptr + END IF + IF (PRESENT(x)) THEN + Cx = C_LOC(x(1)) + ELSE + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'the argument "x" to create_atoms is required') + END IF + IF (PRESENT(v)) THEN + Cv = C_LOC(v(1)) + ELSE + Cv = c_null_ptr + END IF + atoms_created = lammps_create_atoms(self%handle, n, Cid, Ctype, Cx, Cv, & + Cimage, Cbexpand) + IF ( atoms_created < 0_c_int ) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'error when trying to create atoms [Fortran/create_atoms]') + ELSE IF ( atoms_created /= n ) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'atoms created /= atoms asked to create [Fortran/create_atoms]') + END IF + END SUBROUTINE lmp_create_atoms_int + + ! equivalent function to lammps_create_atoms (long int ids and images) + SUBROUTINE lmp_create_atoms_bigbig(self, id, type, x, v, image, bexpand) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int64_t), DIMENSION(:), TARGET :: id + INTEGER(c_int), DIMENSION(:), TARGET :: type + REAL(c_double), DIMENSION(:), TARGET :: x + REAL(c_double), DIMENSION(:), OPTIONAL, TARGET :: v + INTEGER(c_int64_t), DIMENSION(:), OPTIONAL, TARGET :: image + LOGICAL, OPTIONAL :: bexpand + INTEGER(c_int) :: n, Cbexpand + TYPE(c_ptr) :: Cid, Ctype, Cx, Cv, Cimage + INTEGER(c_int) :: tagint_size, atoms_created + + tagint_size = lmp_extract_setting(self, 'tagint') + IF ( tagint_size /= 8_c_int ) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'Unable to create_atoms; your id/image array types are incompatible& + & with LAMMPS_BIGBIG') + END IF + n = SIZE(type, KIND=c_int) + IF (PRESENT(bexpand)) THEN + IF (bexpand) THEN + Cbexpand = 1_c_int + ELSE + Cbexpand = 0_c_int + END IF + ELSE + Cbexpand = 0_c_int + END IF + Cid = C_LOC(id(1)) + Ctype = C_LOC(type(1)) + IF (PRESENT(image)) THEN + Cimage = C_LOC(image(1)) + ELSE + Cimage = c_null_ptr + END IF + Cx = C_LOC(x(1)) + IF (PRESENT(v)) THEN + Cv = C_LOC(v(1)) + ELSE + Cv = c_null_ptr + END IF + atoms_created = lammps_create_atoms(self%handle, n, Cid, Ctype, Cx, Cv, & + Cimage, Cbexpand) + IF ( atoms_created < 0_c_int ) THEN + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & + 'error when trying to create atoms [Fortran/create_atoms]') + ELSE IF ( atoms_created /= n ) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'atoms created /= atoms asked to create [Fortran/create_atoms]') + END IF + END SUBROUTINE lmp_create_atoms_bigbig + + ! equivalent function to lammps_find_pair_neighlist + INTEGER(c_int) FUNCTION lmp_find_pair_neighlist(self, style, exact, nsub, & + reqid) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: style + LOGICAL, INTENT(IN), OPTIONAL :: exact + INTEGER(c_int), INTENT(IN), OPTIONAL :: nsub, reqid + TYPE(c_ptr) :: Cstyle + INTEGER(c_int) :: Cexact, Cnsub, Creqid + + Cexact = 0_c_int + IF (PRESENT(exact)) THEN + IF (exact) THEN + Cexact = 1_c_int + END IF + END IF + IF (PRESENT(nsub)) THEN + Cnsub = nsub + ELSE + Cnsub = 0_c_int + END IF + IF (PRESENT(reqid)) THEN + Creqid = reqid + ELSE + Creqid = 0_c_int + END IF + Cstyle = f2c_string(style) + lmp_find_pair_neighlist = lammps_find_pair_neighlist(self%handle, Cstyle, & + Cexact, Cnsub, Creqid) + IF (lmp_find_pair_neighlist < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'unable to find pair neighbor list [Fortran/find_pair_neighlist]') + END IF + CALL lammps_free(Cstyle) + END FUNCTION lmp_find_pair_neighlist + + ! equivalent function to lammps_find_fix_neighlist + INTEGER(c_int) FUNCTION lmp_find_fix_neighlist(self, id, reqid) RESULT(idx) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN), OPTIONAL :: reqid + TYPE(c_ptr) :: Cid + INTEGER(c_int) :: Creqid + + IF (PRESENT(reqid)) THEN + Creqid = reqid + ELSE + Creqid = 0_c_int + END IF + Cid = f2c_string(id) + idx = lammps_find_fix_neighlist(self%handle, Cid, Creqid) + IF (idx < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'neighbor list not found [Fortran/find_fix_neighlist]') + END IF + CALL lammps_free(Cid) + END FUNCTION lmp_find_fix_neighlist + + ! equivalent function to lammps_find_compute_neighlist + INTEGER(c_int) FUNCTION lmp_find_compute_neighlist(self, id, reqid) & + RESULT(idx) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN), OPTIONAL :: reqid + TYPE(c_ptr) :: Cid + INTEGER(c_int) :: Creqid + + IF (PRESENT(reqid)) THEN + Creqid = reqid + ELSE + Creqid = 0_c_int + END IF + Cid = f2c_string(id) + idx = lammps_find_compute_neighlist(self%handle, Cid, Creqid) + IF (idx < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'neighbor list not found [Fortran/find_compute_neighlist]') + END IF + CALL lammps_free(Cid) + END FUNCTION lmp_find_compute_neighlist + + INTEGER(c_int) FUNCTION lmp_neighlist_num_elements(self, idx) RESULT(inum) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), INTENT(IN) :: idx + + inum = lammps_neighlist_num_elements(self%handle, idx) + IF (inum < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'neighbor list not found [Fortran/neighlist_num_elements]') + END IF + END FUNCTION lmp_neighlist_num_elements + + SUBROUTINE lmp_neighlist_element_neighbors(self, idx, element, iatom, & + neighbors) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), INTENT(IN) :: idx, element + INTEGER(c_int), INTENT(OUT) :: iatom + INTEGER(c_int), DIMENSION(:), POINTER, INTENT(OUT) :: neighbors + INTEGER(c_int) :: numneigh + TYPE(c_ptr) :: Cneighbors + + CALL lammps_neighlist_element_neighbors(self%handle, idx, element, iatom, & + numneigh, Cneighbors) + CALL C_F_POINTER(Cneighbors, neighbors, [numneigh]) + END SUBROUTINE lmp_neighlist_element_neighbors + ! equivalent function to lammps_version INTEGER FUNCTION lmp_version(self) CLASS(lammps), INTENT(IN) :: self @@ -1543,18 +1965,14 @@ CONTAINS SUBROUTINE lmp_get_os_info(buffer) CHARACTER(LEN=*) :: buffer INTEGER(c_int) :: buf_size - CHARACTER(LEN=1,KIND=c_char), DIMENSION(LEN(buffer)), TARGET :: Cbuffer + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: ptr - INTEGER :: i - buffer = ' ' + buffer = '' + buf_size = LEN(buffer, KIND=c_int) + 1_c_int ptr = C_LOC(Cbuffer(1)) - buf_size = LEN(buffer) - CALL lammps_get_os_info(ptr, buf_size) - DO i=1,buf_size - IF (Cbuffer(i) == c_null_char) EXIT - buffer(i:i) = Cbuffer(i) - END DO + CALL lammps_get_os_info(ptr, INT(buf_size, KIND=c_int)) + buffer = array2string(Cbuffer) END SUBROUTINE lmp_get_os_info ! equivalent function to lammps_config_has_mpi_support @@ -1618,28 +2036,29 @@ CONTAINS END FUNCTION lmp_config_has_package ! equivalent subroutine to lammps_config_package_name - SUBROUTINE lmp_config_package_name(idx, buffer) + SUBROUTINE lmp_config_package_name(self, idx, buffer) + CLASS(lammps), INTENT(IN) :: self INTEGER, INTENT(IN) :: idx CHARACTER(LEN=*), INTENT(OUT) :: buffer + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer INTEGER(c_int) :: Cidx, Csuccess TYPE(c_ptr) :: Cptr - CHARACTER(LEN=1,KIND=c_char), TARGET :: Cbuffer(LEN(buffer)+1) - INTEGER(c_size_t) :: i, strlen Cidx = idx - 1 Cptr = C_LOC(Cbuffer(1)) Csuccess = lammps_config_package_name(Cidx, Cptr, LEN(buffer)+1) - buffer = ' ' + buffer = '' IF (Csuccess /= 0_c_int) THEN - strlen = c_strlen(Cptr) - DO i = 1, strlen - buffer(i:i) = Cbuffer(i) - END DO + buffer = array2string(Cbuffer) + ELSE + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'failure of lammps_config_package_name [Fortran/config_package_name]') END IF END SUBROUTINE lmp_config_package_name - ! equivalent function to Python routine .installed_packages() - SUBROUTINE lmp_installed_packages(package, length) + ! equivalent function to Python routine lammps.installed_packages() + SUBROUTINE lmp_installed_packages(self, package, length) + CLASS(lammps), INTENT(IN) :: self CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: package INTEGER, INTENT(IN), OPTIONAL :: length INTEGER, PARAMETER :: MAX_BUFFER_LENGTH = 31 @@ -1655,10 +2074,258 @@ CONTAINS npackage = lammps_config_package_count() ALLOCATE(CHARACTER(LEN=MAX_BUFFER_LENGTH) :: package(npackage)) DO i=1, npackage - CALL lmp_config_package_name(i, package(i)) + CALL lmp_config_package_name(self, i, package(i)) END DO END SUBROUTINE lmp_installed_packages + ! equivalent function to lammps_config_accelerator + LOGICAL FUNCTION lmp_config_accelerator(package, category, setting) + CHARACTER(LEN=*), INTENT(IN) :: package, category, setting + TYPE(c_ptr) :: Cpackage, Ccategory, Csetting + INTEGER(c_int) :: is_configured + + Cpackage = f2c_string(package) + Ccategory = f2c_string(category) + Csetting = f2c_string(setting) + is_configured = lammps_config_accelerator(Cpackage, Ccategory, Csetting) + CALL lammps_free(Cpackage) + CALL lammps_free(Ccategory) + CALL lammps_free(Csetting) + lmp_config_accelerator = (is_configured /= 0_c_int) + END FUNCTION lmp_config_accelerator + + ! equivalent function to lammps_has_gpu_device + LOGICAL FUNCTION lmp_has_gpu_device() + lmp_has_gpu_device = (lammps_has_gpu_device() /= 0_c_int) + END FUNCTION lmp_has_gpu_device + + ! equivalent subroutine to lammps_get_gpu_device_info + SUBROUTINE lmp_get_gpu_device_info(buffer) + CHARACTER(LEN=*), INTENT(OUT) :: buffer + INTEGER(c_int) :: buf_size + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer + TYPE(c_ptr) :: Cptr + + buffer = '' + buf_size = LEN(buffer) + 1 + Cptr = C_LOC(Cbuffer) + CALL lammps_get_gpu_device_info(Cptr, buf_size) + buffer = array2string(Cbuffer) + END SUBROUTINE lmp_get_gpu_device_info + + ! equivalent function to lammps_has_style + LOGICAL FUNCTION lmp_has_style(self, category, name) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category, name + TYPE(c_ptr) :: Ccategory, Cname + INTEGER(c_int) :: has_style + + Ccategory = f2c_string(category) + Cname = f2c_string(name) + has_style = lammps_has_style(self%handle, Ccategory, Cname) + CALL lammps_free(Ccategory) + CALL lammps_free(Cname) + lmp_has_style = (has_style /= 0_c_int) + END FUNCTION + + ! equivalent function to lammps_style_count + INTEGER(c_int) FUNCTION lmp_style_count(self, category) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category + TYPE(c_ptr) :: Ccategory + + Ccategory = f2c_string(category) + lmp_style_count = lammps_style_count(self%handle, Ccategory) + CALL lammps_free(Ccategory) + END FUNCTION lmp_style_count + + ! equivalent function to lammps_style_name + SUBROUTINE lmp_style_name(self, category, idx, buffer) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category + INTEGER(c_int), INTENT(IN) :: idx + CHARACTER(LEN=*), INTENT(OUT) :: buffer + INTEGER(c_int) :: buf_size, success + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer + TYPE(c_ptr) :: Ccategory, Cptr + + buffer = '' + buf_size = LEN(buffer, KIND=c_int) + 1_c_int + Ccategory = f2c_string(category) + Cptr = C_LOC(Cbuffer) + success = lammps_style_name(self%handle, Ccategory, idx - 1, Cptr, buf_size) + IF (success == 1_c_int) THEN + buffer = array2string(Cbuffer) + ELSE + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'idx value not in range [Fortran/style_name]') + END IF + CALL lammps_free(Ccategory) + END SUBROUTINE lmp_style_name + + ! equivalent function to lammps_has_id + LOGICAL FUNCTION lmp_has_id(self, category, name) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category, name + TYPE(c_ptr) :: Ccategory, Cname + INTEGER(c_int) :: has_id + + Ccategory = f2c_string(category) + Cname = f2c_string(name) + has_id = lammps_has_id(self%handle, Ccategory, Cname) + CALL lammps_free(Ccategory) + CALL lammps_free(Cname) + lmp_has_id = (has_id /= 0_c_int) + END FUNCTION lmp_has_id + + ! equivalent function to lammps_id_count + INTEGER(c_int) FUNCTION lmp_id_count(self, category) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category + TYPE(c_ptr) :: Ccategory + + Ccategory = f2c_string(category) + lmp_id_count = lammps_id_count(self%handle, Ccategory) + CALL lammps_free(Ccategory) + END FUNCTION lmp_id_count + + ! equivalent function to lammps_id_name + SUBROUTINE lmp_id_name(self, category, idx, buffer) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: category + INTEGER(c_int), INTENT(IN) :: idx + CHARACTER(LEN=*), INTENT(OUT) :: buffer + INTEGER(c_int) :: success + INTEGER(c_int) :: buf_size + TYPE(c_ptr) :: Ccategory, Cptr + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer + + buffer = '' + Ccategory = f2c_string(category) + buf_size = LEN(buffer, KIND=c_int) + Cptr = C_LOC(Cbuffer(1)) + success = lammps_id_name(self%handle, Ccategory, idx - 1, Cptr, buf_size) + IF (success /= 0) THEN + buffer = array2string(Cbuffer) + ELSE + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'lammps_id_name failed [Fortran/id_name]') + END IF + CALL lammps_free(Ccategory) + END SUBROUTINE lmp_id_name + + ! equivalent function to lammps_plugin_name + SUBROUTINE lmp_plugin_name(self, idx, stylebuf, namebuf) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), INTENT(IN) :: idx + CHARACTER(LEN=*), INTENT(OUT) :: stylebuf, namebuf + INTEGER(c_int) :: buf_size, success + TYPE(c_ptr) :: Cstylebuf, Cnamebuf + + buf_size = MIN(LEN(stylebuf, KIND=c_int), LEN(namebuf, KIND=c_int)) + Cstylebuf = lammps_malloc(INT(buf_size, KIND=c_size_t)) + Cnamebuf = lammps_malloc(INT(buf_size, KIND=c_size_t)) + success = lammps_plugin_name(idx - 1, Cstylebuf, Cnamebuf, buf_size) + IF (success /= 0_c_int) THEN + stylebuf = c2f_string(Cstylebuf) + namebuf = c2f_string(Cnamebuf) + ELSE + stylebuf = '' + namebuf = '' + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'call to lammps_plugin_name failed [Fortran/plugin_name]') + END IF + CALL lammps_free(Cstylebuf) + CALL lammps_free(Cnamebuf) + END SUBROUTINE lmp_plugin_name + + ! equivalent function to lammps_encode_image_flags + FUNCTION lmp_encode_image_flags(self, ix, iy, iz) RESULT (image) + CLASS(lammps), INTENT(IN), TARGET :: self + INTEGER(c_int), INTENT(IN) :: ix, iy, iz + TYPE(lammps_image_data) :: image + INTEGER(c_int) :: imageint_size + INTEGER(c_int) :: IMGMAX, IMGMASK, IMGBITS, IMG2BITS + INTEGER(c_int64_t) :: ibx, iby, ibz, BIMGMAX, BIMGMASK, BIMGBITS, BIMG2BITS + + image%lammps_instance => self + IMGMASK = lmp_extract_setting(self, 'IMGMASK') + IMGMAX = lmp_extract_setting(self, 'IMGMAX') + IMGBITS = lmp_extract_setting(self, 'IMGBITS') + IMG2BITS = lmp_extract_setting(self, 'IMG2BITS') + imageint_size = lmp_extract_setting(self, 'imageint') + IF (imageint_size == 4_c_int) THEN + image%datatype = DATA_INT + image%i32 = IOR( IOR(IAND(ix + IMGMAX, IMGMASK), & + ISHFT(IAND(iy + IMGMAX, IMGMASK), IMGBITS)), & + ISHFT(IAND(iz + IMGMAX, IMGMASK), IMG2BITS) ) + ELSE + image%datatype = DATA_INT64 + ibx = ix + iby = iy + ibz = iz + BIMGMAX = IMGMAX + BIMGMASK = IMGMASK + BIMGBITS = IMGBITS + BIMG2BITS = IMG2BITS + image%i64 = IOR( IOR(IAND(ibx + BIMGMAX, BIMGMASK), & + ISHFT(IAND(iby + BIMGMAX, BIMGMASK), BIMGBITS)), & + ISHFT(IAND(ibz + BIMGMAX, BIMGMASK), BIMG2BITS) ) + END IF + END FUNCTION lmp_encode_image_flags + + ! equivalent function to lammps_decode_image_flags + SUBROUTINE lmp_decode_image_flags(self, image, flags) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int), INTENT(IN) :: image + INTEGER(c_int), DIMENSION(3), TARGET, INTENT(OUT) :: flags + INTEGER(c_int) :: size_imageint + INTEGER(c_int) :: IMGMASK, IMGMAX, IMGBITS, IMG2BITS + + size_imageint = lmp_extract_setting(self, 'imageint') + IF (size_imageint == 4_c_int) THEN + IMGMASK = lmp_extract_setting(self, 'IMGMASK') + IMGMAX = lmp_extract_setting(self, 'IMGMAX') + IMGBITS = lmp_extract_setting(self, 'IMGBITS') + IMG2BITS = lmp_extract_setting(self, 'IMG2BITS') + flags(1) = IAND(image, IMGMASK) - IMGMAX + flags(2) = IAND(ISHFT(image, -IMGBITS), IMGMASK) - IMGMAX + flags(3) = ISHFT(image, -IMG2BITS) - IMGMAX + ELSE + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, 'Incorrect& + & integer kind passed as "image" [Fortran/decode_image_flags]') + END IF + END SUBROUTINE lmp_decode_image_flags + + ! equivalent function to lammps_decode_image_flags if -DLAMMPS_BIGBIG is used + SUBROUTINE lmp_decode_image_flags_bigbig(self, image, flags) + CLASS(lammps), INTENT(IN) :: self + INTEGER(c_int64_t), INTENT(IN) :: image + INTEGER(c_int), DIMENSION(3), TARGET, INTENT(OUT) :: flags + INTEGER(c_int) :: size_imageint + INTEGER(c_int) :: IMGMASK, IMGMAX, IMGBITS, IMG2BITS + INTEGER(c_int64_t) :: BIMGMASK, BIMGMAX, BIMGBITS, BIMG2BITS + + size_imageint = lmp_extract_setting(self, 'imageint') + IF (size_imageint == 8_c_int) THEN + IMGMASK = lmp_extract_setting(self, 'IMGMASK') + IMGMAX = lmp_extract_setting(self, 'IMGMAX') + IMGBITS = lmp_extract_setting(self, 'IMGBITS') + IMG2BITS = lmp_extract_setting(self, 'IMG2BITS') + BIMGMASK = IMGMASK + BIMGMAX = IMGMAX + BIMGBITS = IMGBITS + BIMG2BITS = IMG2BITS + flags(1) = INT(IAND(image, BIMGMASK) - BIMGMAX, KIND=c_int) + flags(2) = INT(IAND(ISHFT(image, -BIMGBITS), BIMGMASK) - BIMGMAX, & + KIND=c_int) + flags(3) = INT(ISHFT(image, -BIMG2BITS) - BIMGMAX, KIND=c_int) + ELSE + CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, 'Incorrect& + & integer kind passed as "image" [Fortran/decode_image_flags]') + END IF + END SUBROUTINE lmp_decode_image_flags_bigbig + ! equivalent function to lammps_flush_buffers SUBROUTINE lmp_flush_buffers(self) CLASS(lammps), INTENT(IN) :: self @@ -1695,27 +2362,20 @@ CONTAINS CHARACTER(LEN=*), INTENT(OUT) :: buffer INTEGER, INTENT(OUT), OPTIONAL :: status INTEGER(c_int) :: buflen, Cstatus - INTEGER(c_size_t) :: i, length + CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer TYPE(c_ptr) :: Cptr - CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:) - buffer = ' ' + buffer = '' IF (lmp_has_error(self)) THEN - buflen = LEN(buffer) - length = buflen - Cptr = lammps_malloc(length) + buflen = LEN(buffer, KIND=c_int) + 1_c_int + Cptr = C_LOC(Cbuffer(1)) Cstatus = lammps_get_last_error_message(self%handle, Cptr, buflen) - CALL C_F_POINTER(Cptr, c_string, [1]) - DO i=1, length - buffer(i:i) = c_string(i) - IF (c_string(i) == c_null_char) EXIT - END DO + buffer = array2string(Cbuffer) IF (PRESENT(status)) THEN status = Cstatus END IF - CALL lammps_free(Cptr) ELSE - buffer = ' ' + buffer = '' IF (PRESENT(status)) THEN status = 0 END IF @@ -1895,6 +2555,28 @@ CONTAINS END IF END SUBROUTINE assign_string_to_lammps_variable_data + SUBROUTINE assign_int_to_lammps_image_data(lhs, rhs) + INTEGER(c_int), INTENT(OUT) :: lhs + CLASS(lammps_image_data), INTENT(IN) :: rhs + + IF (rhs%datatype == DATA_INT) THEN + lhs = rhs%i32 + ELSE + CALL assignment_error(rhs, 'scalar int') + END IF + END SUBROUTINE assign_int_to_lammps_image_data + + SUBROUTINE assign_int64_to_lammps_image_data(lhs, rhs) + INTEGER(c_int64_t), INTENT(OUT) :: lhs + CLASS(lammps_image_data), INTENT(IN) :: rhs + + IF (rhs%datatype == DATA_INT64) THEN + lhs = rhs%i64 + ELSE + CALL assignment_error(rhs, 'scalar long int') + END IF + END SUBROUTINE assign_int64_to_lammps_image_data + ! ---------------------------------------------------------------------- ! Generic function to catch all errors in assignments of LAMMPS data to ! user-space variables/pointers @@ -1950,6 +2632,46 @@ CONTAINS END DO c_string(n+1) = c_null_char END FUNCTION f2c_string + + ! copy null-terminated C string to fortran string + FUNCTION c2f_string(ptr) RESULT(f_string) + TYPE(c_ptr), INTENT(IN) :: ptr + CHARACTER(LEN=:), ALLOCATABLE :: f_string + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: c_string + INTEGER :: n + + IF (.NOT. C_ASSOCIATED(ptr)) THEN + f_string = '' + ELSE + n = INT(c_strlen(ptr), KIND=KIND(n)) + CALL C_F_POINTER(ptr, c_string, [n+1]) + f_string = array2string(c_string, n) + END IF + END FUNCTION c2f_string + + ! Copy a known-length or null-terminated array of C characters into a string + FUNCTION array2string(array, length) RESULT(string) + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:) :: array +! NOTE: giving "length" the VALUE attribute reveals a bug in gfortran 12.2.1 +! https://gcc.gnu.org/bugzilla/show_bug.cgi?id=107441 + INTEGER, INTENT(IN), OPTIONAL :: length + CHARACTER(LEN=:), ALLOCATABLE :: string + INTEGER :: n, i + + IF (PRESENT(length)) THEN + n = length + ELSE + n = 1 + DO WHILE (n < SIZE(array) .AND. array(n+1) /= c_null_char) + n = n + 1 + END DO + END IF + ALLOCATE(CHARACTER(LEN=n) :: string) + DO i = 1, n + string(i:i) = array(i) + END DO + END FUNCTION array2string + END MODULE LIBLAMMPS ! vim: ts=2 sts=2 sw=2 et diff --git a/lib/electrode/Makefile.serial b/lib/electrode/Makefile.serial index 8bdd02bae3..0bcc22a58a 100644 --- a/lib/electrode/Makefile.serial +++ b/lib/electrode/Makefile.serial @@ -11,7 +11,7 @@ OBJ = $(SRC:.cpp=.o) # ------ SETTINGS ------ -# include any MPI settings needed for the ATC library to build with +# include any MPI settings needed for the electrode library to build with # the same MPI library that LAMMPS is built with CC = g++ diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h index 095c1395f2..4163d40881 100644 --- a/lib/gpu/geryon/ocl_device.h +++ b/lib/gpu/geryon/ocl_device.h @@ -184,7 +184,7 @@ class UCL_Device { _cq.back()=clCreateCommandQueueWithProperties(_context, _cl_device, props, &errorv); } else { - cl_queue_properties props[] = {CL_QUEUE_PROPERTIES, 0}; + cl_queue_properties props[] = {0}; _cq.back()=clCreateCommandQueueWithProperties(_context, _cl_device, props, &errorv); } @@ -536,9 +536,9 @@ int UCL_Device::create_context() { cl_int errorv; cl_context_properties props[3]; props[0]=CL_CONTEXT_PLATFORM; - props[1]=_platform; + props[1]=(cl_context_properties)_cl_platform; props[2]=0; - _context=clCreateContext(0,1,&_cl_device,nullptr,nullptr,&errorv); + _context=clCreateContext(props,1,&_cl_device,nullptr,nullptr,&errorv); if (errorv!=CL_SUCCESS) { #ifndef UCL_NO_EXIT std::cerr << "UCL Error: Could not access accelerator number " << _device diff --git a/lib/gpu/geryon/ocl_texture.h b/lib/gpu/geryon/ocl_texture.h index 43de4b258c..8ddde5b2a3 100644 --- a/lib/gpu/geryon/ocl_texture.h +++ b/lib/gpu/geryon/ocl_texture.h @@ -76,7 +76,7 @@ class UCL_Const { /// Copy from array on host to const memory template inline void update_device(UCL_H_Vec &src, const int numel) { - const int bytes=numel*sizeof(numtyp); + const size_t bytes=numel*sizeof(numtyp); if (_global_bytes < bytes) { if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global)); cl_int e; @@ -84,7 +84,7 @@ class UCL_Const { CL_SAFE_CALL(e); } CL_SAFE_CALL(clEnqueueWriteBuffer(_cq, _global, CL_FALSE, 0, bytes, - (void *)src.begin(), 0, NULL, NULL)); + (void *)src.begin(), 0, NULL, NULL)); } /// Get device ptr associated with object inline const cl_mem * begin() const { return &_global; } diff --git a/lib/gpu/geryon/ucl_d_vec.h b/lib/gpu/geryon/ucl_d_vec.h index 6c10568f86..9158e145b3 100644 --- a/lib/gpu/geryon/ucl_d_vec.h +++ b/lib/gpu/geryon/ucl_d_vec.h @@ -375,7 +375,7 @@ class UCL_D_Vec : public UCL_BaseMat { /// Resize (only if bigger) the allocation to contain cols elements /** \note Cannot be used on views **/ inline int resize_ib(const int cols) - { if (cols>_cols) return resize(cols); else return UCL_SUCCESS; } + { if (cols > (int)_cols) return resize(cols); else return UCL_SUCCESS; } /// Set each element to zero asynchronously in the default command_queue inline void zero() { zero(_cq); } diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index b668399a48..bb0e815b3f 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -340,8 +340,7 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index 84fbddd4e9..4a59f70d83 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -359,8 +359,7 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 439637cbde..66e03de651 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -361,8 +361,7 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index d3c3353415..44b86abeeb 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -361,8 +361,7 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, #if defined(LAL_OCL_EV_JIT) mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index ca7dc645bc..0bc20615a1 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -569,8 +569,7 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, if (e_s) mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 8ba6147582..3457955b3e 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -471,8 +471,7 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center_noev.max_subgroup_size(_block_size)); mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_noev.max_subgroup_size(_block_size)); #endif - if (_threads_per_atom > mx_subgroup_sz) - _threads_per_atom = mx_subgroup_sz; + if (_threads_per_atom > (int)mx_subgroup_sz) _threads_per_atom = mx_subgroup_sz; device->set_simd_size(mx_subgroup_sz); } #endif diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index c28404ab78..0d9578b491 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -86,7 +86,7 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, #ifdef LAL_OCL_EXTRA_ARGS extra_args+=":" LAL_PRE_STRINGIFY(LAL_OCL_EXTRA_ARGS); #endif - for (int i=0; iplatform_name(); - for (int i=0; i='a') pname[i]=toupper(pname[i]); if (pname.find("NVIDIA")!=std::string::npos) @@ -741,6 +741,7 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls, } gpu_overhead/=10.0; gpu_driver_overhead/=10.0; + gpu->sync(); if (_data_in_estimate>0) { delete [] host_data_in; @@ -793,6 +794,7 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, #ifdef USE_OPENCL // Workaround for timing issue on Intel OpenCL if (times[0] > 80e6) times[0]=0.0; + if (times[1] > 80e6) times[1]=0.0; if (times[3] > 80e6) times[3]=0.0; if (times[5] > 80e6) times[5]=0.0; #endif @@ -806,9 +808,8 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer &ans, fprintf(screen,"--------------------------------\n"); if (time_device() && (times[3] > 0.0)) { - if (times[0] > 0.0) - fprintf(screen,"Data Transfer: %.4f s.\n",times[0]/_replica_size); - fprintf(screen,"Neighbor copy: %.4f s.\n",times[1]/_replica_size); + if (times[0] > 0.0) fprintf(screen,"Data Transfer: %.4f s.\n",times[0]/_replica_size); + if (times[1] > 0.0) fprintf(screen,"Neighbor copy: %.4f s.\n",times[1]/_replica_size); if (nbor.gpu_nbor() > 0.0) fprintf(screen,"Neighbor build: %.4f s.\n",times[2]/_replica_size); else @@ -862,32 +863,34 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in, double max_mb=mpi_max_bytes/(1024.0*1024.0); #ifdef USE_OPENCL // Workaround for timing issue on Intel OpenCL + if (times[0] > 80e6) times[0]=0.0; + if (times[1] > 80e6) times[1]=0.0; if (times[3] > 80e6) times[3]=0.0; + if (times[5] > 80e6) times[5]=0.0; #endif if (replica_me()==0) - if (screen && times[6]>0.0) { + if (screen && (times[6] > 0.0)) { fprintf(screen,"\n\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); fprintf(screen," Device Time Info (average) for kspace: "); fprintf(screen,"\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); - if (time_device() && times[3]>0) { - fprintf(screen,"Data Out: %.4f s.\n",times[0]/_replica_size); - fprintf(screen,"Data In: %.4f s.\n",times[1]/_replica_size); + if (time_device() && (times[3] > 0.0)) { + if (times[0] > 0.0) fprintf(screen,"Data Out: %.4f s.\n",times[0]/_replica_size); + if (times[1] > 0.0) fprintf(screen,"Data In: %.4f s.\n",times[1]/_replica_size); fprintf(screen,"Kernel (map): %.4f s.\n",times[2]/_replica_size); fprintf(screen,"Kernel (rho): %.4f s.\n",times[3]/_replica_size); fprintf(screen,"Force interp: %.4f s.\n",times[4]/_replica_size); - fprintf(screen,"Total rho: %.4f s.\n", - (times[0]+times[2]+times[3])/_replica_size); - fprintf(screen,"Total interp: %.4f s.\n", - (times[1]+times[4])/_replica_size); - fprintf(screen,"Force copy: %.4f s.\n",times[5]/_replica_size); + if (times[0] > 0.0) + fprintf(screen,"Total rho: %.4f s.\n", (times[0]+times[2]+times[3])/_replica_size); + if (times[1] > 0.0) + fprintf(screen,"Total interp: %.4f s.\n", (times[1]+times[4])/_replica_size); + if (times[5] > 0.0) fprintf(screen,"Force copy: %.4f s.\n",times[5]/_replica_size); fprintf(screen,"Total: %.4f s.\n", - (times[0]+times[1]+times[2]+times[3]+times[4]+times[5])/ - _replica_size); + (times[0]+times[1]+times[2]+times[3]+times[4]+times[5])/_replica_size); } fprintf(screen,"CPU Poisson: %.4f s.\n",times[6]/_replica_size); fprintf(screen,"CPU Data Cast: %.4f s.\n",times[8]/_replica_size); diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 07a7ae7913..063daf7256 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -257,7 +257,7 @@ __kernel void k_lj_tip4p_reneigh( } if (i subgroup2cell.numel()) { + if (subgroup_count > (int)subgroup2cell.numel()) { subgroup2cell.clear(); success = success && (subgroup2cell.alloc(1.1*subgroup_count,*dev, UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS); @@ -702,7 +702,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, _old_ncellz = ncellz; const int bin_stencil_stride = cells_in_cutoff * 2 + 1; const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride; - if (bin_stencil_size > _host_bin_stencil.numel()) + if (bin_stencil_size > (int)_host_bin_stencil.numel()) _host_bin_stencil.alloc(bin_stencil_size,*dev); for (int s = 0; s_nall; - if (nall*this->nbor->max_nbors() > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > (int)_zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); _zetaij.clear(); _zetaij_eng.clear(); diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 7f050c8eee..4c5e60f737 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -252,7 +252,7 @@ int TersoffMT::loop(const int eflag, const int vflag, const int evatom, // re-allocate zetaij if necessary int nall = this->_nall; - if (nall*this->nbor->max_nbors() > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > (int)_zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); _zetaij.clear(); success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax, diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index b3d7df9a3e..1499416b66 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -276,7 +276,7 @@ int TersoffZT::loop(const int eflag, const int vflag, const int evatom, // re-allocate zetaij if necessary int nall = this->_nall; - if (nall*this->nbor->max_nbors() > _zetaij.cols()) { + if (nall*this->nbor->max_nbors() > (int)_zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); _zetaij.clear(); success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax, diff --git a/lib/mesont/CNTPot.f90 b/lib/mesont/CNTPot.f90 index 5c83ce63e5..296c436049 100644 --- a/lib/mesont/CNTPot.f90 +++ b/lib/mesont/CNTPot.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/ExportCNT.f90 b/lib/mesont/ExportCNT.f90 index 039503d51e..e86ada0c7c 100644 --- a/lib/mesont/ExportCNT.f90 +++ b/lib/mesont/ExportCNT.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/LinFun2.f90 b/lib/mesont/LinFun2.f90 index d0c10088e9..2bf1d2872a 100644 --- a/lib/mesont/LinFun2.f90 +++ b/lib/mesont/LinFun2.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/Spline1.f90 b/lib/mesont/Spline1.f90 index 95d7317049..77731383b6 100644 --- a/lib/mesont/Spline1.f90 +++ b/lib/mesont/Spline1.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/Spline2.f90 b/lib/mesont/Spline2.f90 index 2dd7fb131b..12ed56ab1e 100644 --- a/lib/mesont/Spline2.f90 +++ b/lib/mesont/Spline2.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TPMForceField.f90 b/lib/mesont/TPMForceField.f90 index 5fa0514eea..cc797b3440 100644 --- a/lib/mesont/TPMForceField.f90 +++ b/lib/mesont/TPMForceField.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TPMGeom.f90 b/lib/mesont/TPMGeom.f90 index 638f2cd27e..5e8ab73645 100644 --- a/lib/mesont/TPMGeom.f90 +++ b/lib/mesont/TPMGeom.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TPMLib.f90 b/lib/mesont/TPMLib.f90 index c3c9f5eb4d..c8abaa40b4 100644 --- a/lib/mesont/TPMLib.f90 +++ b/lib/mesont/TPMLib.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TPMM0.f90 b/lib/mesont/TPMM0.f90 index d2b38fe558..175e1c4cce 100644 --- a/lib/mesont/TPMM0.f90 +++ b/lib/mesont/TPMM0.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TPMM1.f90 b/lib/mesont/TPMM1.f90 index d8186683ca..c27c239d8b 100644 --- a/lib/mesont/TPMM1.f90 +++ b/lib/mesont/TPMM1.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TubePotBase.f90 b/lib/mesont/TubePotBase.f90 index d278a2390f..3c65d19d4e 100644 --- a/lib/mesont/TubePotBase.f90 +++ b/lib/mesont/TubePotBase.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TubePotMono.f90 b/lib/mesont/TubePotMono.f90 index f59c810e4f..049b5bcb26 100644 --- a/lib/mesont/TubePotMono.f90 +++ b/lib/mesont/TubePotMono.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/mesont/TubePotTrue.f90 b/lib/mesont/TubePotTrue.f90 index 98e7450a99..4631cc1a1c 100644 --- a/lib/mesont/TubePotTrue.f90 +++ b/lib/mesont/TubePotTrue.f90 @@ -1,7 +1,7 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! https://www.lammps.org/ Sandia National Laboratories -! Steve Plimpton, sjplimp@sandia.gov +! LAMMPS development team: developers@lammps.org ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/lib/pace/Install.py b/lib/pace/Install.py index c48888f159..9f132a9580 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -18,15 +18,14 @@ from install_helpers import fullpath, geturl, checkmd5sum # settings thisdir = fullpath('.') -version ='v.2022.09.27.fix10Oct' +version ='v.2022.10.15' # known checksums for different PACE versions. used to validate the download. checksums = { \ - 'v.2022.09.27.fix10Oct': '766cebcc0e5c4b8430c2f3cd202d9905' + 'v.2022.10.15': '848ad6a6cc79fa82745927001fb1c9b5' } -parser = ArgumentParser(prog='Install.py', - description="LAMMPS library build wrapper script") +parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # help message diff --git a/lib/pace/Makefile b/lib/pace/Makefile index 43e5287ecc..5a1588ef93 100644 --- a/lib/pace/Makefile +++ b/lib/pace/Makefile @@ -5,10 +5,10 @@ SHELL = /bin/sh YAML_CPP_PATH = src/yaml-cpp YAML_CPP_INC = $(YAML_CPP_PATH)/include -WIGNER_CPP_INC = src/wigner-cpp/include/wigner +WIGNER_CPP_INC = src/wigner-cpp/include CNPY_CPP_PATH = src/cnpy -CNPY_CPP_INC = $(CNPY_CPP_PATH) +CNPY_CPP_INC = src CNPY_SRC_FILES = $(CNPY_CPP_PATH)/cnpy.cpp SRC_FILES = $(wildcard src/ML-PACE/ace/*.cpp) $(wildcard src/ML-PACE/ace-evaluator/*.cpp) @@ -21,7 +21,7 @@ OBJ = $(SRC:.cpp=.o) # ------ SETTINGS ------ -CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE/ace -Isrc/ML-PACE/ace-evaluator -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS +CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS ARCHIVE = ar ARCHFLAG = -rc diff --git a/lib/pace/Makefile.lammps b/lib/pace/Makefile.lammps index e925f86089..6411e49a07 100644 --- a/lib/pace/Makefile.lammps +++ b/lib/pace/Makefile.lammps @@ -1,3 +1,3 @@ -pace_SYSINC =-I../../lib/pace/src/ML-PACE/ace -I../../lib/pace/src/ML-PACE/ace-evaluator -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include/wigner -DEXTRA_C_PROJECTIONS +pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include -DEXTRA_C_PROJECTIONS pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp pace_SYSPATH = diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 772f09ca51..bb3a158bd4 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.7.4" +version = "2.8.1" mode = "static" # help message @@ -58,7 +58,9 @@ checksums = { \ '2.7.2' : 'cfa0b4dd90a81c25d3302e8d97bfeaea', \ '2.7.3' : 'f00cc82edfefe6bb3df934911dbe32fb', \ '2.7.4' : 'f858e0b6aed173748fc85b6bc8a9dcb3', \ + '2.7.5' : '2aca1986d6c1ca3ba7e9eb51b1102792', \ '2.8.0' : '489b23daba70da78cf0506cbc31689c6', \ + '2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \ } # parse and process arguments diff --git a/python/examples/pizza/gl.py b/python/examples/pizza/gl.py index c567c0805f..2eaa2a61af 100644 --- a/python/examples/pizza/gl.py +++ b/python/examples/pizza/gl.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/examples/pizza/vizinfo.py b/python/examples/pizza/vizinfo.py index e3a05d71ce..147dd6a1db 100644 --- a/python/examples/pizza/vizinfo.py +++ b/python/examples/pizza/vizinfo.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py index 5c8461f6ca..6a1abd246d 100644 --- a/python/examples/pizza/vmd.py +++ b/python/examples/pizza/vmd.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org, Sandia National Laboratories # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/constants.py b/python/lammps/constants.py index 6fe7750326..8fd6a9eaf5 100644 --- a/python/lammps/constants.py +++ b/python/lammps/constants.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -22,8 +22,8 @@ LAMMPS_INT64 = 4 LAMMPS_INT64_2D = 5 LAMMPS_STRING = 6 -# these must be kept in sync with the enums in src/library.h, tools/swig/lammps.i -# and the constants in fortran/lammps.f90 +# these must be kept in sync with the enums in src/library.h, tools/swig/lammps.i, +# examples/COUPLE/plugin/liblammpsplugin.h, and the constants in fortran/lammps.f90 LMP_STYLE_GLOBAL = 0 LMP_STYLE_ATOM = 1 LMP_STYLE_LOCAL = 2 diff --git a/python/lammps/core.py b/python/lammps/core.py index 074e579d13..dba7dda4dc 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -265,6 +265,7 @@ class lammps(object): self.lib.lammps_encode_image_flags.restype = self.c_imageint + self.lib.lammps_config_has_package.argtypes = [c_char_p] self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int] self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p] @@ -1627,6 +1628,23 @@ class lammps(object): # ------------------------------------------------------------------------- + def has_package(self, name): + """ Report if the named package has been enabled in the LAMMPS shared library. + + This is a wrapper around the :cpp:func:`lammps_config_has_package` + function of the library interface. + + .. versionadded:: TBD + + :param name: name of the package + :type name: string + + :return: state of package availability + :rtype: bool + """ + return self.lib.lammps_config_has_package(name.encode()) != 0 + # ------------------------------------------------------------------------- + @property def accelerator_config(self): """ Return table with available accelerator configuration settings. diff --git a/python/lammps/data.py b/python/lammps/data.py index 731a8c514a..9d217d3c39 100644 --- a/python/lammps/data.py +++ b/python/lammps/data.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/formats.py b/python/lammps/formats.py index b7c267466f..3641a89558 100644 --- a/python/lammps/formats.py +++ b/python/lammps/formats.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py index b888eb55ce..3e50f43098 100644 --- a/python/lammps/mliap/__init__.py +++ b/python/lammps/mliap/__init__.py @@ -10,15 +10,15 @@ import warnings py_ver = sysconfig.get_config_vars('VERSION')[0] OS_name = platform.system() -if OS_name == "Linux": - SHLIB_SUFFIX = '.so' - library = 'libpython' + py_ver + SHLIB_SUFFIX -elif OS_name == "Darwin": +if OS_name == "Darwin": SHLIB_SUFFIX = '.dylib' library = 'libpython' + py_ver + SHLIB_SUFFIX elif OS_name == "Windows": SHLIB_SUFFIX = '.dll' library = 'python' + py_ver + SHLIB_SUFFIX +else: + SHLIB_SUFFIX = '.so' + library = 'libpython' + py_ver + SHLIB_SUFFIX try: pylib = ctypes.CDLL(library) diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py index e1e60c4f50..0d44413371 100644 --- a/python/lammps/mliap/loader.py +++ b/python/lammps/mliap/loader.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py index 51b953fd61..b02d5ee3dd 100644 --- a/python/lammps/mliap/pytorch.py +++ b/python/lammps/mliap/pytorch.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index ce0cb35e47..b16c359d7e 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 1fe1f2452b..d0ff7ab1aa 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -1,7 +1,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator # https://www.lammps.org/ Sandia National Laboratories -# Steve Plimpton, sjplimp@sandia.gov +# LAMMPS Development team: developers@lammps.org # # Copyright (2003) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/python/setup.py b/python/setup.py index 7794119930..722230d477 100644 --- a/python/setup.py +++ b/python/setup.py @@ -46,8 +46,8 @@ else: setup( name = "lammps", version = get_lammps_version(), - author = "Steve Plimpton", - author_email = "sjplimp@sandia.gov", + author = "The LAMMPS Developers", + author_email = "developers@lammps.org", url = "https://www.lammps.org", project_urls = { "Bug Tracker": "https://github.com/lammps/lammps/issues", diff --git a/src/.gitignore b/src/.gitignore index 0d3cb2ff4a..ba1acae20e 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1336,6 +1336,8 @@ /pair_yukawa_colloid.h /pair_wf_cut.cpp /pair_wf_cut.h +/pair_ylz.cpp +/pair_ylz.h /pair_momb.cpp /pair_momb.h /pppm.cpp diff --git a/src/ADIOS/adios_common.h b/src/ADIOS/adios_common.h index 9b0fb357ea..3345b1e071 100644 --- a/src/ADIOS/adios_common.h +++ b/src/ADIOS/adios_common.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/dump_atom_adios.cpp b/src/ADIOS/dump_atom_adios.cpp index 1be03a7b2d..a31f3f4f25 100644 --- a/src/ADIOS/dump_atom_adios.cpp +++ b/src/ADIOS/dump_atom_adios.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/dump_atom_adios.h b/src/ADIOS/dump_atom_adios.h index 294a0d1519..727bfd5937 100644 --- a/src/ADIOS/dump_atom_adios.h +++ b/src/ADIOS/dump_atom_adios.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp index 305f3d3032..194141c15a 100644 --- a/src/ADIOS/dump_custom_adios.cpp +++ b/src/ADIOS/dump_custom_adios.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/dump_custom_adios.h b/src/ADIOS/dump_custom_adios.h index b0232defed..7f6c9b7dca 100644 --- a/src/ADIOS/dump_custom_adios.h +++ b/src/ADIOS/dump_custom_adios.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/reader_adios.cpp b/src/ADIOS/reader_adios.cpp index 09a3ffd2b0..dd389be702 100644 --- a/src/ADIOS/reader_adios.cpp +++ b/src/ADIOS/reader_adios.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ADIOS/reader_adios.h b/src/ADIOS/reader_adios.h index 18748a8584..07d5333ca2 100644 --- a/src/ADIOS/reader_adios.h +++ b/src/ADIOS/reader_adios.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp index 1528ea348f..3072d90970 100644 --- a/src/AMOEBA/amoeba_charge_transfer.cpp +++ b/src/AMOEBA/amoeba_charge_transfer.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index ac6a8d161b..65c93a4754 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h index 5b82142a4d..99ad11ade4 100644 --- a/src/AMOEBA/amoeba_convolution.h +++ b/src/AMOEBA/amoeba_convolution.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp index 4005c3b1bd..b8d2c48022 100644 --- a/src/AMOEBA/amoeba_dispersion.cpp +++ b/src/AMOEBA/amoeba_dispersion.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp index 2089ab3a27..af47f04fb5 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp index 896595945e..a3cfeceb06 100644 --- a/src/AMOEBA/amoeba_hal.cpp +++ b/src/AMOEBA/amoeba_hal.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index ae801e5a62..3fb3e7c705 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp index c4fb5136b0..da6483ef40 100644 --- a/src/AMOEBA/amoeba_kspace.cpp +++ b/src/AMOEBA/amoeba_kspace.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index 8466a8fe1d..e40d368f0c 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp index ad6b585f25..a0f4fce301 100644 --- a/src/AMOEBA/amoeba_polar.cpp +++ b/src/AMOEBA/amoeba_polar.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp index 041d74e54d..30e9a8635e 100644 --- a/src/AMOEBA/amoeba_repulsion.cpp +++ b/src/AMOEBA/amoeba_repulsion.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp index dedeaffb09..6f15150040 100644 --- a/src/AMOEBA/amoeba_utils.cpp +++ b/src/AMOEBA/amoeba_utils.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp index c77cf99518..e6ee7b579e 100644 --- a/src/AMOEBA/angle_amoeba.cpp +++ b/src/AMOEBA/angle_amoeba.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h index de9bd42ca5..24cf12c50e 100644 --- a/src/AMOEBA/angle_amoeba.h +++ b/src/AMOEBA/angle_amoeba.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp index 71f614dc40..0907718102 100644 --- a/src/AMOEBA/atom_vec_amoeba.cpp +++ b/src/AMOEBA/atom_vec_amoeba.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h index a80d4c4b61..b0e145f781 100644 --- a/src/AMOEBA/atom_vec_amoeba.h +++ b/src/AMOEBA/atom_vec_amoeba.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp index 711ac7e05d..aeba26fb4d 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h index f9d1da3b52..eac5eca260 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.h +++ b/src/AMOEBA/fix_amoeba_bitorsion.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp index d8d712cfcb..445845c075 100644 --- a/src/AMOEBA/fix_amoeba_pitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/fix_amoeba_pitorsion.h b/src/AMOEBA/fix_amoeba_pitorsion.h index 6f78cbe34c..631bac8604 100644 --- a/src/AMOEBA/fix_amoeba_pitorsion.h +++ b/src/AMOEBA/fix_amoeba_pitorsion.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp index 93e07f662f..44f42d9964 100644 --- a/src/AMOEBA/improper_amoeba.cpp +++ b/src/AMOEBA/improper_amoeba.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h index 36fdcf4da9..d5a783a82f 100644 --- a/src/AMOEBA/improper_amoeba.h +++ b/src/AMOEBA/improper_amoeba.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 892acfcb63..0a674b823c 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h index 86a3f1e2b3..847764244b 100644 --- a/src/AMOEBA/pair_amoeba.h +++ b/src/AMOEBA/pair_amoeba.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/pair_hippo.cpp b/src/AMOEBA/pair_hippo.cpp index d798ce2d4b..9a85a801e5 100644 --- a/src/AMOEBA/pair_hippo.cpp +++ b/src/AMOEBA/pair_hippo.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h index e8ad7a14ab..e7e6a87fea 100644 --- a/src/AMOEBA/pair_hippo.h +++ b/src/AMOEBA/pair_hippo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp index d98ef4efb2..82249a1db5 100644 --- a/src/ASPHERE/compute_erotate_asphere.cpp +++ b/src/ASPHERE/compute_erotate_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index c8ae5ca709..0cb8e9be65 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 36ef8af338..707938b2b9 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 8ac9cb1d00..c8c09b445b 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp index 07461ba365..45bf011e04 100644 --- a/src/ASPHERE/fix_nh_asphere.cpp +++ b/src/ASPHERE/fix_nh_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index 5cc49c4cc2..e4889d9d57 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp index 6ca263b8e6..6c25277d6a 100644 --- a/src/ASPHERE/fix_nph_asphere.cpp +++ b/src/ASPHERE/fix_nph_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index 52b2cdd879..e82c1f1987 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp index e7648bc32b..9d240a1b9a 100644 --- a/src/ASPHERE/fix_npt_asphere.cpp +++ b/src/ASPHERE/fix_npt_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index ccaa9c0313..2fdd891231 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp index d969796f89..f4080493c8 100644 --- a/src/ASPHERE/fix_nve_asphere.cpp +++ b/src/ASPHERE/fix_nve_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index 78c49fa2c7..b614f4083f 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp index 2be23a644c..aaa21d9550 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.cpp +++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index b46ed400f0..8f7548633c 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp index 5d9251d541..d7adf0a963 100644 --- a/src/ASPHERE/fix_nve_line.cpp +++ b/src/ASPHERE/fix_nve_line.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 40b18e5ab1..b31228f6cb 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp index d594f6a854..b8d5bf1b89 100644 --- a/src/ASPHERE/fix_nve_tri.cpp +++ b/src/ASPHERE/fix_nve_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index b1e91d712c..dc2bc1cefa 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp index dc98d97dcf..16b7c65b38 100644 --- a/src/ASPHERE/fix_nvt_asphere.cpp +++ b/src/ASPHERE/fix_nvt_asphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 78c9e0a156..7ee6caeda9 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 025de0975b..600889e0d1 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index d8975e6ad0..1549d14c17 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 6784f3341d..2d6dc557f3 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 064e2520c6..6f230eb871 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 473489632a..9322425a88 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index 4fd3312001..ec74eab36b 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index a62e4f253d..4fe999f039 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index aaf0d4e7ae..b31e73f609 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ASPHERE/pair_ylz.cpp b/src/ASPHERE/pair_ylz.cpp new file mode 100644 index 0000000000..2d035b6f5d --- /dev/null +++ b/src/ASPHERE/pair_ylz.cpp @@ -0,0 +1,509 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mehdi Baghaee (SUSTech) +------------------------------------------------------------------------- */ + +#include "pair_ylz.h" + +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "math_extra.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" + +#include + +using namespace LAMMPS_NS; +using MathConst::MY_4PI; +using MathConst::MY_PI2; +using MathConst::MY_TWOBYSIXTH; + +static const char cite_pair_ylz[] = + "pair ylz command:\n\n" + "@Article{Yuan10,\n" + " author = {H. Yuan, C. Huang, J. Li, G. Lykotrafitis, and S. Zhang},\n" + " title = {One-particle-thick, solvent-free, coarse-grained model for biological and " + "biomimetic fluid membranes},\n" + " journal = {Phys. Rev. E},\n" + " year = 2010,\n" + " volume = 82,\n" + " pages = {011905}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairYLZ::PairYLZ(LAMMPS *lmp) : + Pair(lmp), epsilon(nullptr), sigma(nullptr), cut(nullptr), zeta(nullptr), mu(nullptr), + beta(nullptr), avec(nullptr) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_ylz); + + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairYLZ::~PairYLZ() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(cut); + memory->destroy(zeta); + memory->destroy(mu); + memory->destroy(beta); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairYLZ::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + double evdwl, one_eng, rsq, factor_lj; + double fforce[3], ttor[3], rtor[3], r12[3]; + double a1[3][3], a2[3][3]; + int *ilist, *jlist, *numneigh, **firstneigh; + double *iquat, *jquat; + + evdwl = 0.0; + ev_init(eflag, vflag); + + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + int *ellipsoid = atom->ellipsoid; + double **x = atom->x; + double **f = atom->f; + double **tor = atom->torque; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + + iquat = bonus[ellipsoid[i]].quat; + MathExtra::quat_to_mat_trans(iquat, a1); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + // r12 = center to center vector + + r12[0] = x[j][0] - x[i][0]; + r12[1] = x[j][1] - x[i][1]; + r12[2] = x[j][2] - x[i][2]; + rsq = MathExtra::dot3(r12, r12); + jtype = type[j]; + + // compute if less than cutoff + + if (rsq < cutsq[itype][jtype]) { + + jquat = bonus[ellipsoid[j]].quat; + MathExtra::quat_to_mat_trans(jquat, a2); + one_eng = ylz_analytic(i, j, a1, a2, r12, rsq, fforce, ttor, rtor); + + fforce[0] *= factor_lj; + fforce[1] *= factor_lj; + fforce[2] *= factor_lj; + ttor[0] *= factor_lj; + ttor[1] *= factor_lj; + ttor[2] *= factor_lj; + + f[i][0] += fforce[0]; + f[i][1] += fforce[1]; + f[i][2] += fforce[2]; + tor[i][0] += ttor[0]; + tor[i][1] += ttor[1]; + tor[i][2] += ttor[2]; + + if (newton_pair || j < nlocal) { + rtor[0] *= factor_lj; + rtor[1] *= factor_lj; + rtor[2] *= factor_lj; + f[j][0] -= fforce[0]; + f[j][1] -= fforce[1]; + f[j][2] -= fforce[2]; + tor[j][0] += rtor[0]; + tor[j][1] += rtor[1]; + tor[j][2] += rtor[2]; + } + + if (eflag) evdwl = factor_lj * one_eng; + + if (evflag) + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fforce[0], fforce[1], fforce[2], + -r12[0], -r12[1], -r12[2]); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairYLZ::allocate() +{ + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; + + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(epsilon, np1, np1, "pair:epsilon"); + memory->create(sigma, np1, np1, "pair:sigma"); + memory->create(cut, np1, np1, "pair:cut"); + memory->create(zeta, np1, np1, "pair:zeta"); + memory->create(mu, np1, np1, "pair:mu"); + memory->create(beta, np1, np1, "pair:beta"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairYLZ::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairYLZ::coeff(int narg, char **arg) +{ + if (narg < 8 || narg > 8) error->all(FLERR, "Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + + double epsilon_one = utils::numeric(FLERR, arg[2], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[3], false, lmp); + double zeta_one = utils::numeric(FLERR, arg[4], false, lmp); + double mu_one = utils::numeric(FLERR, arg[5], false, lmp); + double beta_one = utils::numeric(FLERR, arg[6], false, lmp); + double cut_one = utils::numeric(FLERR, arg[7], false, lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + zeta[i][j] = zeta_one; + mu[i][j] = mu_one; + beta[i][j] = beta_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairYLZ::init_style() +{ + avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + if (!avec) error->all(FLERR, "Pair style ylz requires atom style ellipsoid"); + + neighbor->request(this, instance_me); + + // check that all atoms are ellipsoids + + int flag_all, flag = 0; + const int *ellipsoid = atom->ellipsoid; + const int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; ++i) + if (ellipsoid[i] < 0) flag = 1; + MPI_Allreduce(&flag, &flag_all, 1, MPI_INT, MPI_MAX, world); + if (flag_all) error->all(FLERR, "All atoms must be ellipsoids for pair style ylz"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairYLZ::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i], epsilon[j][j], sigma[i][i], sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i], sigma[j][j]); + cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + } + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + zeta[j][i] = zeta[i][j]; + mu[j][i] = mu[i][j]; + beta[j][i] = beta[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairYLZ::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&zeta[i][j], sizeof(double), 1, fp); + fwrite(&mu[i][j], sizeof(double), 1, fp); + fwrite(&beta[i][j], sizeof(double), 1, fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairYLZ::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (comm->me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); + if (setflag[i][j]) { + if (comm->me == 0) { + utils::sfread(FLERR, &epsilon[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &sigma[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &zeta[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &mu[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error); + } + + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&zeta[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&mu[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairYLZ::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairYLZ::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + } + + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairYLZ::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %g %g %g\n", i, epsilon[i][i], sigma[i][i], cut[i][i], zeta[i][i], + mu[i][i], beta[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairYLZ::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, epsilon[i][i], sigma[i][i], cut[i][j], + zeta[i][j], mu[i][j], beta[i][j]); +} + +/* ---------------------------------------------------------------------- + compute analytic energy, force (fforce), and torque (ttor & rtor) + based on rotation matrices a + if newton is off, rtor is not calculated for ghost atoms +------------------------------------------------------------------------- */ + +double PairYLZ::ylz_analytic(const int i, const int j, double a1[3][3], double a2[3][3], + double *r12, const double rsq, double *fforce, double *ttor, + double *rtor) + +{ + int *type = atom->type; + int newton_pair = force->newton_pair; + int nlocal = atom->nlocal; + + double r12hat[3]; + MathExtra::normalize3(r12, r12hat); + double r = sqrt(rsq); + + double ni1[3], nj1[3], dphi_drhat[3], dUdrhat[3], dUdni1[3], dUdnj1[3]; + double dphi_dni1[3], dphi_dnj1[3]; + double t, t1, t2, t4, cos_t, U, uR, uA, dUdr, dUdphi; + const double energy_well = epsilon[type[i]][type[j]]; + const double rmin = MY_TWOBYSIXTH * sigma[type[i]][type[j]]; + const double rcut = cut[type[i]][type[j]]; + const double zt = zeta[type[i]][type[j]]; + const double muu = mu[type[i]][type[j]]; + const double sint = beta[type[i]][type[j]]; + + ni1[0] = a1[0][0]; + ni1[1] = a1[0][1]; + ni1[2] = a1[0][2]; + + nj1[0] = a2[0][0]; + nj1[1] = a2[0][1]; + nj1[2] = a2[0][2]; + + const double ninj = MathExtra::dot3(ni1, nj1); + const double ni1rhat = MathExtra::dot3(ni1, r12hat); + const double nj1rhat = MathExtra::dot3(nj1, r12hat); + + const double a = ninj + (sint - ni1rhat) * (sint + nj1rhat) - 2.0 * sint * sint; + const double phi = 1.0 + (a - 1.0) * muu; + + dphi_drhat[0] = muu * ((sint - ni1rhat) * nj1[0] - ni1[0] * (sint + nj1rhat)); + dphi_drhat[1] = muu * ((sint - ni1rhat) * nj1[1] - ni1[1] * (sint + nj1rhat)); + dphi_drhat[2] = muu * ((sint - ni1rhat) * nj1[2] - ni1[2] * (sint + nj1rhat)); + + dphi_dni1[0] = muu * (nj1[0] - r12hat[0] * (sint + nj1rhat)); + dphi_dni1[1] = muu * (nj1[1] - r12hat[1] * (sint + nj1rhat)); + dphi_dni1[2] = muu * (nj1[2] - r12hat[2] * (sint + nj1rhat)); + + dphi_dnj1[0] = muu * (ni1[0] + r12hat[0] * (sint - ni1rhat)); + dphi_dnj1[1] = muu * (ni1[1] + r12hat[1] * (sint - ni1rhat)); + dphi_dnj1[2] = muu * (ni1[2] + r12hat[2] * (sint - ni1rhat)); + + if (r < rmin) { + t = rmin / r; + t2 = t * t; + t4 = t2 * t2; + uR = (t4 - 2.0 * t2) * energy_well; + U = uR + (1.0 - phi) * energy_well; + dUdr = 4.0 * (t2 - t4) / r * energy_well; + dUdphi = -energy_well; + } else { + t = MY_PI2 * (r - rmin) / (rcut - rmin); + cos_t = cos(t); + t1 = cos_t; + + for (int k = 1; k <= 2 * zt - 2; k++) t1 *= cos_t; // get cos()^(2zt-1) + + uA = -energy_well * t1 * cos_t; + U = uA * phi; + dUdr = MY_4PI / (rcut - rmin) * (t1) *sin(t) * phi * energy_well; + dUdphi = uA; + } + + dUdrhat[0] = dUdphi * dphi_drhat[0]; + dUdrhat[1] = dUdphi * dphi_drhat[1]; + dUdrhat[2] = dUdphi * dphi_drhat[2]; + + double dUdrhatrhat = MathExtra::dot3(dUdrhat, r12hat); + + fforce[0] = dUdr * r12hat[0] + (dUdrhat[0] - dUdrhatrhat * r12hat[0]) / r; + fforce[1] = dUdr * r12hat[1] + (dUdrhat[1] - dUdrhatrhat * r12hat[1]) / r; + fforce[2] = dUdr * r12hat[2] + (dUdrhat[2] - dUdrhatrhat * r12hat[2]) / r; + + // torque i + + dUdni1[0] = dUdphi * dphi_dni1[0]; + dUdni1[1] = dUdphi * dphi_dni1[1]; + dUdni1[2] = dUdphi * dphi_dni1[2]; + + MathExtra::cross3(dUdni1, ni1, ttor); //minus sign is replace by swapping ni1 and dUdni1 + + if (newton_pair || j < nlocal) { + + dUdnj1[0] = dUdphi * dphi_dnj1[0]; + dUdnj1[1] = dUdphi * dphi_dnj1[1]; + dUdnj1[2] = dUdphi * dphi_dnj1[2]; + + MathExtra::cross3(dUdnj1, nj1, rtor); //minus sign is replace by swapping ni1 and dUdni1 + } + return U; +} diff --git a/src/ASPHERE/pair_ylz.h b/src/ASPHERE/pair_ylz.h new file mode 100644 index 0000000000..976a4d2465 --- /dev/null +++ b/src/ASPHERE/pair_ylz.h @@ -0,0 +1,56 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(ylz,PairYLZ); +// clang-format on + +#else + +#ifndef LMP_PAIR_YLZ_H +#define LMP_PAIR_YLZ_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairYLZ : public Pair { + public: + PairYLZ(LAMMPS *lmp); + virtual ~PairYLZ(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + protected: + double cut_global; + double **epsilon, **sigma, **cut, **zeta, **mu, **beta; + + class AtomVecEllipsoid *avec; + + void allocate(); + double ylz_analytic(const int i, const int j, double a1[3][3], double a2[3][3], double *r12, + const double rsq, double *fforce, double *ttor, double *rtor); +}; +} // namespace LAMMPS_NS +#endif +#endif diff --git a/src/ATC/fix_atc.cpp b/src/ATC/fix_atc.cpp index 356aa2596c..436ffc9555 100644 --- a/src/ATC/fix_atc.cpp +++ b/src/ATC/fix_atc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ATC/fix_atc.h b/src/ATC/fix_atc.h index 6b7a5ff8d9..9df0a55aab 100644 --- a/src/ATC/fix_atc.h +++ b/src/ATC/fix_atc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp index b904410cd3..ff0d660fb6 100644 --- a/src/AWPMD/atom_vec_wavepacket.cpp +++ b/src/AWPMD/atom_vec_wavepacket.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/atom_vec_wavepacket.h b/src/AWPMD/atom_vec_wavepacket.h index 9ceaadbb5a..80f002ea1d 100644 --- a/src/AWPMD/atom_vec_wavepacket.h +++ b/src/AWPMD/atom_vec_wavepacket.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp index f9931d5302..739c983b83 100644 --- a/src/AWPMD/fix_nve_awpmd.cpp +++ b/src/AWPMD/fix_nve_awpmd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/fix_nve_awpmd.h b/src/AWPMD/fix_nve_awpmd.h index 182470a702..96f2bba512 100644 --- a/src/AWPMD/fix_nve_awpmd.h +++ b/src/AWPMD/fix_nve_awpmd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/pair_awpmd_cut.cpp b/src/AWPMD/pair_awpmd_cut.cpp index fcce6006fd..e0ce319ebd 100644 --- a/src/AWPMD/pair_awpmd_cut.cpp +++ b/src/AWPMD/pair_awpmd_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/AWPMD/pair_awpmd_cut.h b/src/AWPMD/pair_awpmd_cut.h index 203552dcab..17abbd74f1 100644 --- a/src/AWPMD/pair_awpmd_cut.h +++ b/src/AWPMD/pair_awpmd_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BOCS/compute_pressure_bocs.cpp b/src/BOCS/compute_pressure_bocs.cpp index 19b1ef7d99..db63b4597e 100644 --- a/src/BOCS/compute_pressure_bocs.cpp +++ b/src/BOCS/compute_pressure_bocs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BOCS/compute_pressure_bocs.h b/src/BOCS/compute_pressure_bocs.h index 820ca3bff6..00a2394c5a 100644 --- a/src/BOCS/compute_pressure_bocs.h +++ b/src/BOCS/compute_pressure_bocs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index de55019be0..d17884855a 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BOCS/fix_bocs.h b/src/BOCS/fix_bocs.h index 5419506fd3..fd47fda4d7 100644 --- a/src/BOCS/fix_bocs.h +++ b/src/BOCS/fix_bocs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index ccd0c55619..62e6ee802a 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index 3e814543c4..496c15a486 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index 88cf03e76b..2fb2a991f1 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index c6b1cd134f..499aebc90f 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index aa71b89529..1d11644618 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index f49bce9574..40e7cf53db 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index d3d28a7ea0..4fda71afaa 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index 7462d5cedd..95af881900 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index 084b715b25..319c2ff986 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index df64211174..7518951032 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp index 2b462f1f4c..5e56c29312 100644 --- a/src/BODY/fix_nh_body.cpp +++ b/src/BODY/fix_nh_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nh_body.h b/src/BODY/fix_nh_body.h index e442d47097..08661774d6 100644 --- a/src/BODY/fix_nh_body.h +++ b/src/BODY/fix_nh_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index 31964df496..14dea9d36b 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index 6bc734a43d..b5314b5c20 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index 97e06d6166..b6c774223f 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index 1e977fb688..6763eb542e 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp index a0c2430f18..6332993228 100644 --- a/src/BODY/fix_nve_body.cpp +++ b/src/BODY/fix_nve_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index c37f6218cd..6bff18634a 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index a0d269da8c..aec808d1ea 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index fbed640a6f..d5df628b89 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index be1d89468b..4d0517e527 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index 971fdcfe1b..0fa4ee743b 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index f739d9d682..212830eb81 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index 9125820fcd..2cd80e2947 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index d056dd2840..9e1e640015 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index 419028e49c..d1959af3c9 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index a7a83049a2..0e83b63f99 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index 06b5c6b3f2..314e3633f7 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index db8d6baf5d..2c23199e33 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index a137ebd4fa..a407e192df 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp index f2116aefa3..f0cac301f4 100644 --- a/src/BPM/atom_vec_bpm_sphere.cpp +++ b/src/BPM/atom_vec_bpm_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/atom_vec_bpm_sphere.h b/src/BPM/atom_vec_bpm_sphere.h index 5bd40cc5c0..5789c5763c 100644 --- a/src/BPM/atom_vec_bpm_sphere.h +++ b/src/BPM/atom_vec_bpm_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 5a20059860..7772e13fe5 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -319,8 +319,7 @@ void BondBPM::write_restart(FILE *fp) void BondBPM::read_restart(FILE *fp) { - if (comm->me == 0) - utils::sfread(FLERR, &overlay_flag, sizeof(int), 1, fp, nullptr, error); + if (comm->me == 0) utils::sfread(FLERR, &overlay_flag, sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&overlay_flag, 1, MPI_INT, 0, world); } diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h index 7a32ec2d0d..feebbdb2b2 100644 --- a/src/BPM/bond_bpm.h +++ b/src/BPM/bond_bpm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index d86caf0eb6..93ea2aafaf 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/bond_bpm_rotational.h b/src/BPM/bond_bpm_rotational.h index 8b9338d7db..0fb38e7343 100644 --- a/src/BPM/bond_bpm_rotational.h +++ b/src/BPM/bond_bpm_rotational.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -43,8 +43,8 @@ class BondBPMRotational : public BondBPM { double *Fcr, *Fcs, *Tct, *Tcb; int smooth_flag; - double elastic_forces(int, int, int, double, double, double, double *, double *, - double *, double *, double *, double *); + double elastic_forces(int, int, int, double, double, double, double *, double *, double *, + double *, double *, double *); void damping_forces(int, int, int, double *, double *, double *, double *, double *); void allocate(); diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp index e87419e178..9832aab0e2 100644 --- a/src/BPM/bond_bpm_spring.cpp +++ b/src/BPM/bond_bpm_spring.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -356,8 +356,7 @@ void BondBPMSpring::write_restart_settings(FILE *fp) void BondBPMSpring::read_restart_settings(FILE *fp) { - if (comm->me == 0) - utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error); + if (comm->me == 0) utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&smooth_flag, 1, MPI_INT, 0, world); } diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h index 4bea7266a5..409469bef3 100644 --- a/src/BPM/bond_bpm_spring.h +++ b/src/BPM/bond_bpm_spring.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index b0fbacf038..f63bbf69e5 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/compute_nbond_atom.h b/src/BPM/compute_nbond_atom.h index 32d4ca2462..e0c2d7ce01 100644 --- a/src/BPM/compute_nbond_atom.h +++ b/src/BPM/compute_nbond_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/fix_nve_bpm_sphere.cpp b/src/BPM/fix_nve_bpm_sphere.cpp index 77e2441618..cf57092ca5 100644 --- a/src/BPM/fix_nve_bpm_sphere.cpp +++ b/src/BPM/fix_nve_bpm_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/fix_nve_bpm_sphere.h b/src/BPM/fix_nve_bpm_sphere.h index 5f96f33df5..ec52615122 100644 --- a/src/BPM/fix_nve_bpm_sphere.h +++ b/src/BPM/fix_nve_bpm_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp index 40f40b8a3b..d58f087a02 100644 --- a/src/BPM/pair_bpm_spring.cpp +++ b/src/BPM/pair_bpm_spring.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BPM/pair_bpm_spring.h b/src/BPM/pair_bpm_spring.h index 97d7995f14..3cb281bff3 100644 --- a/src/BPM/pair_bpm_spring.h +++ b/src/BPM/pair_bpm_spring.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp index 9284126676..0b73858f29 100644 --- a/src/BROWNIAN/fix_brownian.cpp +++ b/src/BROWNIAN/fix_brownian.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian.h b/src/BROWNIAN/fix_brownian.h index 703a49cd69..6e8b1302b8 100644 --- a/src/BROWNIAN/fix_brownian.h +++ b/src/BROWNIAN/fix_brownian.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp index 46c58e7877..4ff678866c 100644 --- a/src/BROWNIAN/fix_brownian_asphere.cpp +++ b/src/BROWNIAN/fix_brownian_asphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_asphere.h b/src/BROWNIAN/fix_brownian_asphere.h index a9c24d17a2..7ce4657e17 100644 --- a/src/BROWNIAN/fix_brownian_asphere.h +++ b/src/BROWNIAN/fix_brownian_asphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp index 730b9a0c41..b2e89a096a 100644 --- a/src/BROWNIAN/fix_brownian_base.cpp +++ b/src/BROWNIAN/fix_brownian_base.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_base.h b/src/BROWNIAN/fix_brownian_base.h index 6f6be89b0c..9fab2a54ce 100644 --- a/src/BROWNIAN/fix_brownian_base.h +++ b/src/BROWNIAN/fix_brownian_base.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 5a20c4c0ec..220a3b9735 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_brownian_sphere.h b/src/BROWNIAN/fix_brownian_sphere.h index 258c4cbf0d..712285a4e3 100644 --- a/src/BROWNIAN/fix_brownian_sphere.h +++ b/src/BROWNIAN/fix_brownian_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_propel_self.cpp b/src/BROWNIAN/fix_propel_self.cpp index 55fce754a6..8d97b828a9 100644 --- a/src/BROWNIAN/fix_propel_self.cpp +++ b/src/BROWNIAN/fix_propel_self.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/BROWNIAN/fix_propel_self.h b/src/BROWNIAN/fix_propel_self.h index 887b042051..3acaed31d2 100644 --- a/src/BROWNIAN/fix_propel_self.h +++ b/src/BROWNIAN/fix_propel_self.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp index 52380eca57..d7aa7a3d01 100644 --- a/src/CG-DNA/atom_vec_oxdna.cpp +++ b/src/CG-DNA/atom_vec_oxdna.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/atom_vec_oxdna.h b/src/CG-DNA/atom_vec_oxdna.h index 4c439dc3a6..667a6243fc 100644 --- a/src/CG-DNA/atom_vec_oxdna.h +++ b/src/CG-DNA/atom_vec_oxdna.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxdna2_fene.cpp b/src/CG-DNA/bond_oxdna2_fene.cpp index 54f2dab9d2..ace0742963 100644 --- a/src/CG-DNA/bond_oxdna2_fene.cpp +++ b/src/CG-DNA/bond_oxdna2_fene.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxdna2_fene.h b/src/CG-DNA/bond_oxdna2_fene.h index 89e291505f..a342ea1c67 100644 --- a/src/CG-DNA/bond_oxdna2_fene.h +++ b/src/CG-DNA/bond_oxdna2_fene.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index acaa26b7e1..2d471cbbe6 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxdna_fene.h b/src/CG-DNA/bond_oxdna_fene.h index 1f754e817a..ad5c913e97 100644 --- a/src/CG-DNA/bond_oxdna_fene.h +++ b/src/CG-DNA/bond_oxdna_fene.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxrna2_fene.cpp b/src/CG-DNA/bond_oxrna2_fene.cpp index 24de5f7714..5d28f744a8 100644 --- a/src/CG-DNA/bond_oxrna2_fene.cpp +++ b/src/CG-DNA/bond_oxrna2_fene.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/bond_oxrna2_fene.h b/src/CG-DNA/bond_oxrna2_fene.h index 638fea394e..7c8222f7e8 100644 --- a/src/CG-DNA/bond_oxrna2_fene.h +++ b/src/CG-DNA/bond_oxrna2_fene.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp index 47506874a7..a9d288eb16 100644 --- a/src/CG-DNA/fix_nve_dot.cpp +++ b/src/CG-DNA/fix_nve_dot.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/fix_nve_dot.h b/src/CG-DNA/fix_nve_dot.h index 86562f5b74..c2e30a43d5 100644 --- a/src/CG-DNA/fix_nve_dot.h +++ b/src/CG-DNA/fix_nve_dot.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp index 0c48df32ce..56436a3a98 100644 --- a/src/CG-DNA/fix_nve_dotc_langevin.cpp +++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/fix_nve_dotc_langevin.h b/src/CG-DNA/fix_nve_dotc_langevin.h index ab74e13ab5..afb1f15b41 100644 --- a/src/CG-DNA/fix_nve_dotc_langevin.h +++ b/src/CG-DNA/fix_nve_dotc_langevin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/mf_oxdna.h b/src/CG-DNA/mf_oxdna.h index 0dcd236773..c583abf3ab 100644 --- a/src/CG-DNA/mf_oxdna.h +++ b/src/CG-DNA/mf_oxdna.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index 1e53104003..844ba56577 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.h b/src/CG-DNA/pair_oxdna2_coaxstk.h index 4030194c19..6dca466b46 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.h +++ b/src/CG-DNA/pair_oxdna2_coaxstk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 19b158ea61..dcfe3f9ea1 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_dh.h b/src/CG-DNA/pair_oxdna2_dh.h index aca5391122..375a19a351 100644 --- a/src/CG-DNA/pair_oxdna2_dh.h +++ b/src/CG-DNA/pair_oxdna2_dh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_excv.cpp b/src/CG-DNA/pair_oxdna2_excv.cpp index cde2af65da..f0f9ca904e 100644 --- a/src/CG-DNA/pair_oxdna2_excv.cpp +++ b/src/CG-DNA/pair_oxdna2_excv.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna2_excv.h b/src/CG-DNA/pair_oxdna2_excv.h index c24239d343..9c96676876 100644 --- a/src/CG-DNA/pair_oxdna2_excv.h +++ b/src/CG-DNA/pair_oxdna2_excv.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 1976de0f62..b9b34338fe 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_coaxstk.h b/src/CG-DNA/pair_oxdna_coaxstk.h index 67c8b34a9c..89406926c1 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.h +++ b/src/CG-DNA/pair_oxdna_coaxstk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 73386f3fe4..254b8e18d8 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_excv.h b/src/CG-DNA/pair_oxdna_excv.h index 17f35b848b..e9d59d996a 100644 --- a/src/CG-DNA/pair_oxdna_excv.h +++ b/src/CG-DNA/pair_oxdna_excv.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 3f563767c5..5b121a9113 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_hbond.h b/src/CG-DNA/pair_oxdna_hbond.h index 8850e1bd9b..9208fc3e59 100644 --- a/src/CG-DNA/pair_oxdna_hbond.h +++ b/src/CG-DNA/pair_oxdna_hbond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 0f17d332d6..99ddf9c96a 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_stk.h b/src/CG-DNA/pair_oxdna_stk.h index ae74ee77ac..dcba19d97a 100644 --- a/src/CG-DNA/pair_oxdna_stk.h +++ b/src/CG-DNA/pair_oxdna_stk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index f50d5219f9..d95004f537 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxdna_xstk.h b/src/CG-DNA/pair_oxdna_xstk.h index ae808679f9..21e4bf154a 100644 --- a/src/CG-DNA/pair_oxdna_xstk.h +++ b/src/CG-DNA/pair_oxdna_xstk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_dh.cpp b/src/CG-DNA/pair_oxrna2_dh.cpp index f19dbb249b..eceda90768 100644 --- a/src/CG-DNA/pair_oxrna2_dh.cpp +++ b/src/CG-DNA/pair_oxrna2_dh.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_dh.h b/src/CG-DNA/pair_oxrna2_dh.h index 157bc0ae8e..29c91eed6b 100644 --- a/src/CG-DNA/pair_oxrna2_dh.h +++ b/src/CG-DNA/pair_oxrna2_dh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_excv.cpp b/src/CG-DNA/pair_oxrna2_excv.cpp index 422c7e2d89..a49497ef5a 100644 --- a/src/CG-DNA/pair_oxrna2_excv.cpp +++ b/src/CG-DNA/pair_oxrna2_excv.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_excv.h b/src/CG-DNA/pair_oxrna2_excv.h index 2185e17ada..3e2caccfe2 100644 --- a/src/CG-DNA/pair_oxrna2_excv.h +++ b/src/CG-DNA/pair_oxrna2_excv.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_hbond.cpp b/src/CG-DNA/pair_oxrna2_hbond.cpp index dfa9997af3..14ecc6c659 100644 --- a/src/CG-DNA/pair_oxrna2_hbond.cpp +++ b/src/CG-DNA/pair_oxrna2_hbond.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_hbond.h b/src/CG-DNA/pair_oxrna2_hbond.h index e84295afb3..de61e7926d 100644 --- a/src/CG-DNA/pair_oxrna2_hbond.h +++ b/src/CG-DNA/pair_oxrna2_hbond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index a14f78e715..f6e12fffe1 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_stk.h b/src/CG-DNA/pair_oxrna2_stk.h index 1cf404e73b..85f7064e5c 100644 --- a/src/CG-DNA/pair_oxrna2_stk.h +++ b/src/CG-DNA/pair_oxrna2_stk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index 09f8e68943..cdba56e33a 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-DNA/pair_oxrna2_xstk.h b/src/CG-DNA/pair_oxrna2_xstk.h index 919ee22857..0264a50236 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.h +++ b/src/CG-DNA/pair_oxrna2_xstk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp index ff19f29b75..83a4fbb4ad 100644 --- a/src/CG-SPICA/angle_spica.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/angle_spica.h b/src/CG-SPICA/angle_spica.h index e270ee5de5..f0085fe2fd 100644 --- a/src/CG-SPICA/angle_spica.h +++ b/src/CG-SPICA/angle_spica.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/lj_spica_common.h b/src/CG-SPICA/lj_spica_common.h index 656b5dedb6..0967782d58 100644 --- a/src/CG-SPICA/lj_spica_common.h +++ b/src/CG-SPICA/lj_spica_common.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica.cpp b/src/CG-SPICA/pair_lj_spica.cpp index 32af30cd2b..03fab85954 100644 --- a/src/CG-SPICA/pair_lj_spica.cpp +++ b/src/CG-SPICA/pair_lj_spica.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica.h b/src/CG-SPICA/pair_lj_spica.h index 6c016ccd7c..0da9ea60f4 100644 --- a/src/CG-SPICA/pair_lj_spica.h +++ b/src/CG-SPICA/pair_lj_spica.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp index 968f1aad74..b95dde5ef5 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.h b/src/CG-SPICA/pair_lj_spica_coul_long.h index dce60e5e77..e6ef5ea539 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.h +++ b/src/CG-SPICA/pair_lj_spica_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica_coul_msm.cpp b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp index 536c01595c..8078380a75 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_msm.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CG-SPICA/pair_lj_spica_coul_msm.h b/src/CG-SPICA/pair_lj_spica_coul_msm.h index be43b5ba52..503421e77f 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_msm.h +++ b/src/CG-SPICA/pair_lj_spica_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index c37c5a8f65..c731a4d5c9 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index 9503a35c70..f5fbd62b57 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index 2b33039a13..e49607f6ee 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index 1ca65a8628..894a60f684 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index 7b5406a7e9..d49d50f0e6 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index 5dafe8e043..ad42c5c3a1 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 72e146f76d..6e6541919a 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 8646b44735..6102ef945c 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index d6348bafa7..c2f79c6333 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index a709be3f54..2aff62851c 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 6b5ffe9e65..d05eb9acae 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index c9da2222ea..ca5d6830f5 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 839586abcf..10b42588db 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 9d1aeb711d..5e524d4a4b 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index 6f6374e2ac..02b747a8cc 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 7e6adf6308..58ed5fedd2 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 12362dab6f..4d17fddc5d 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index 110e0aec77..a6a08db699 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index 69af4ae769..c356669f3f 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index aef5a5c13d..aec379a61b 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 891aae9233..55424fa398 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 27057665e5..bf8c6cac0d 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 7e15bc563a..6f07d63bfb 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index a783312e5e..8097eb76dd 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index f263b18a86..ac1e62c2a2 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index 24be18710e..8712a18321 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index 7598baa88e..b91f7bb730 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index ed5aab3aed..e47b2132e9 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index 8ce3e8e110..e6a0606e87 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index 1df27834b7..018a0cf20d 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 67b518fe70..ad63292e33 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 55f86f9e13..e215af0c4c 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index a46e6318d0..3a613a6785 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 4d5f19e9a9..715ee64a7f 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -10,7 +10,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/group_ndx.cpp b/src/COLVARS/group_ndx.cpp index c4c37c8d8b..05a50a1596 100644 --- a/src/COLVARS/group_ndx.cpp +++ b/src/COLVARS/group_ndx.cpp @@ -4,7 +4,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/group_ndx.h b/src/COLVARS/group_ndx.h index 524d2d6c03..685ad82d91 100644 --- a/src/COLVARS/group_ndx.h +++ b/src/COLVARS/group_ndx.h @@ -3,7 +3,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/ndx_group.cpp b/src/COLVARS/ndx_group.cpp index 34b3bd7dae..4f8a682a2a 100644 --- a/src/COLVARS/ndx_group.cpp +++ b/src/COLVARS/ndx_group.cpp @@ -4,7 +4,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COLVARS/ndx_group.h b/src/COLVARS/ndx_group.h index 484c53f109..0b35fb62a0 100644 --- a/src/COLVARS/ndx_group.h +++ b/src/COLVARS/ndx_group.h @@ -3,7 +3,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index 3e15d6240d..d4fb01a3e6 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index fcf27464be..637074d560 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index 453efb6972..a1a098eb19 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index 35143a983f..82e9d2e026 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index 43b24d7bdb..259056c013 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index b1376861c6..4b46cea2c9 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index 865a8ccf87..e3f9a7c1f9 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index 3b056141a0..75bd2c93a3 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index 42b15c4146..3ff0124b24 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index 51ac402050..10f3b06522 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index e3effe1744..10d6d3e440 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index 56f8022704..52e9804bce 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index 9c04f0cd61..b39f6bc7ac 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index ebfb57cd58..8848620d57 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index 4e65702b0e..cb805750e1 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 0dfcf87660..f5be60ef6f 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index 4b544c0d67..f4d4361de4 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index cd4e22c0ef..ab1dc0d1e9 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index ed87bb3f2c..976979675a 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index 97380f6c95..705e058ed5 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp index a796568e70..d458027fe6 100644 --- a/src/COMPRESS/gz_file_writer.cpp +++ b/src/COMPRESS/gz_file_writer.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h index 2356675921..b43b3a9487 100644 --- a/src/COMPRESS/gz_file_writer.h +++ b/src/COMPRESS/gz_file_writer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp index 2485074ad9..dd7020c740 100644 --- a/src/COMPRESS/zstd_file_writer.cpp +++ b/src/COMPRESS/zstd_file_writer.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h index 77b3838f83..90437a2574 100644 --- a/src/COMPRESS/zstd_file_writer.h +++ b/src/COMPRESS/zstd_file_writer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index e9778489fd..2adb6c16ae 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index d8368827d5..3fdf0f3711 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp index bb9b9693e4..9e0ac11c78 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index afb4becfbb..665eaa252f 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index 2a89241e5f..3a3dc39d69 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index a5b44d1729..3036306fbe 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp index 00d557a14e..4765e1575c 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index 8f052ef8a7..0cda153a36 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp index 44a2f37ae8..6b15e8dfe5 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.cpp +++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index 0366b748a3..8f1a6ed243 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index 9e2b87b659..5148ffda2d 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index 6850152d2b..38f438ef0c 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp index 19798dd034..5e15493aad 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_coul_wolf_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index 47f3e1a716..8c44986865 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index 266b91d5e3..1cbddf0614 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 39548f51a9..a9339959ea 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 52a37f7fa0..253ae440b0 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index aa47b7710b..177dab348a 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp index 23dee2f38d..ca89258bb1 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.cpp +++ b/src/DIELECTRIC/atom_vec_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h index 77b6001896..b8bcf62fa3 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.h +++ b/src/DIELECTRIC/atom_vec_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/compute_efield_atom.cpp b/src/DIELECTRIC/compute_efield_atom.cpp index 24c29321ed..a6f2ff6d2c 100644 --- a/src/DIELECTRIC/compute_efield_atom.cpp +++ b/src/DIELECTRIC/compute_efield_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/compute_efield_atom.h b/src/DIELECTRIC/compute_efield_atom.h index c38cd5860e..1c4e4ad35c 100644 --- a/src/DIELECTRIC/compute_efield_atom.h +++ b/src/DIELECTRIC/compute_efield_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp index 07303addea..6f76bdee6b 100644 --- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.h b/src/DIELECTRIC/fix_polarize_bem_gmres.h index e590b1b35e..a2fcfdf34f 100644 --- a/src/DIELECTRIC/fix_polarize_bem_gmres.h +++ b/src/DIELECTRIC/fix_polarize_bem_gmres.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp index 9b778122af..2f9339d483 100644 --- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp +++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.h b/src/DIELECTRIC/fix_polarize_bem_icc.h index 4ca182259f..2d13f2dfb1 100644 --- a/src/DIELECTRIC/fix_polarize_bem_icc.h +++ b/src/DIELECTRIC/fix_polarize_bem_icc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_functional.cpp b/src/DIELECTRIC/fix_polarize_functional.cpp index 482bc001a9..fa9629e54a 100644 --- a/src/DIELECTRIC/fix_polarize_functional.cpp +++ b/src/DIELECTRIC/fix_polarize_functional.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/fix_polarize_functional.h b/src/DIELECTRIC/fix_polarize_functional.h index c4cf8366e8..77acde439d 100644 --- a/src/DIELECTRIC/fix_polarize_functional.h +++ b/src/DIELECTRIC/fix_polarize_functional.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp index ea758ae819..824b231ccc 100644 --- a/src/DIELECTRIC/msm_dielectric.cpp +++ b/src/DIELECTRIC/msm_dielectric.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/msm_dielectric.h b/src/DIELECTRIC/msm_dielectric.h index f5a18ec1d0..b67d64efc5 100644 --- a/src/DIELECTRIC/msm_dielectric.h +++ b/src/DIELECTRIC/msm_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp index 912f0fd2e5..cc9ac0e986 100644 --- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.h b/src/DIELECTRIC/pair_coul_cut_dielectric.h index 50268936b7..14959a502b 100644 --- a/src/DIELECTRIC/pair_coul_cut_dielectric.h +++ b/src/DIELECTRIC/pair_coul_cut_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp index 991135199e..f84adac488 100644 --- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.h b/src/DIELECTRIC/pair_coul_long_dielectric.h index 41dbeb2964..fb858fd424 100644 --- a/src/DIELECTRIC/pair_coul_long_dielectric.h +++ b/src/DIELECTRIC/pair_coul_long_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp index 2234ef1e83..3bcd1e39ff 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h index 5d88bf59ce..402d854c58 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h +++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp index 46b032a369..17a534f814 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h index c70d86368d..6fcbed7452 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h +++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp index 2bd02b500e..7a4d071d89 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h index 139b3bc763..b7ca2cb07d 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h +++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp index d5cedd7713..ffcfc8c76b 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h index a7cebc94c1..64a6c38639 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h +++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp index 189bc78f20..069567822a 100644 --- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h index 50521cee60..3c1fbee3b8 100644 --- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h +++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index fe4718eaea..6c979666d6 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pppm_dielectric.h b/src/DIELECTRIC/pppm_dielectric.h index 96ebdb1524..69d7fd66a0 100644 --- a/src/DIELECTRIC/pppm_dielectric.h +++ b/src/DIELECTRIC/pppm_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index 3262403ea9..70eb7ccca8 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIELECTRIC/pppm_disp_dielectric.h b/src/DIELECTRIC/pppm_disp_dielectric.h index ce20e292aa..043834ca7b 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.h +++ b/src/DIELECTRIC/pppm_disp_dielectric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp index ba16b65352..1350257910 100644 --- a/src/DIFFRACTION/compute_saed.cpp +++ b/src/DIFFRACTION/compute_saed.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_saed.h b/src/DIFFRACTION/compute_saed.h index 379cb0d1e7..72cc678311 100644 --- a/src/DIFFRACTION/compute_saed.h +++ b/src/DIFFRACTION/compute_saed.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_saed_consts.h b/src/DIFFRACTION/compute_saed_consts.h index d7045718b5..c590e44ad6 100644 --- a/src/DIFFRACTION/compute_saed_consts.h +++ b/src/DIFFRACTION/compute_saed_consts.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp index 153f8fddb5..48152a7f68 100644 --- a/src/DIFFRACTION/compute_xrd.cpp +++ b/src/DIFFRACTION/compute_xrd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_xrd.h b/src/DIFFRACTION/compute_xrd.h index 115ecfb6b4..e327a0ca11 100644 --- a/src/DIFFRACTION/compute_xrd.h +++ b/src/DIFFRACTION/compute_xrd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/compute_xrd_consts.h b/src/DIFFRACTION/compute_xrd_consts.h index d033e5a662..39780b9a0a 100644 --- a/src/DIFFRACTION/compute_xrd_consts.h +++ b/src/DIFFRACTION/compute_xrd_consts.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp index 64c62164ef..6bbfe5ae0d 100644 --- a/src/DIFFRACTION/fix_saed_vtk.cpp +++ b/src/DIFFRACTION/fix_saed_vtk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIFFRACTION/fix_saed_vtk.h b/src/DIFFRACTION/fix_saed_vtk.h index d50ef01833..63f1bb4bf6 100644 --- a/src/DIFFRACTION/fix_saed_vtk.h +++ b/src/DIFFRACTION/fix_saed_vtk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/angle_dipole.cpp b/src/DIPOLE/angle_dipole.cpp index b3d269fdb7..f6508022db 100644 --- a/src/DIPOLE/angle_dipole.cpp +++ b/src/DIPOLE/angle_dipole.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/angle_dipole.h b/src/DIPOLE/angle_dipole.h index 6965e1ca5b..2e55722673 100644 --- a/src/DIPOLE/angle_dipole.h +++ b/src/DIPOLE/angle_dipole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index 2e9fd4226c..3f160787b2 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 786b884cfe..9970e6ccb0 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index 6f0ed58520..a7e5674a88 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index f42662aa60..e563077835 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index 6d6ddb748a..a1976221d0 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h index 03f4c1561c..288d927da7 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.h +++ b/src/DIPOLE/pair_lj_cut_dipole_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 76dc487528..1ed4a8c8d7 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index faf0c3898c..c60b832914 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp index f32f50461c..1cd84ed490 100644 --- a/src/DIPOLE/pair_lj_sf_dipole_sf.cpp +++ b/src/DIPOLE/pair_lj_sf_dipole_sf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.h b/src/DIPOLE/pair_lj_sf_dipole_sf.h index 783ec00ad8..892c227a7a 100644 --- a/src/DIPOLE/pair_lj_sf_dipole_sf.h +++ b/src/DIPOLE/pair_lj_sf_dipole_sf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd.cpp b/src/DPD-BASIC/pair_dpd.cpp index b16be8d212..ef7b87d8c9 100644 --- a/src/DPD-BASIC/pair_dpd.cpp +++ b/src/DPD-BASIC/pair_dpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd.h b/src/DPD-BASIC/pair_dpd.h index 4da94ae8d1..7d99726c7b 100644 --- a/src/DPD-BASIC/pair_dpd.h +++ b/src/DPD-BASIC/pair_dpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp index 19cce06d5e..de66ab2a9a 100644 --- a/src/DPD-BASIC/pair_dpd_ext.cpp +++ b/src/DPD-BASIC/pair_dpd_ext.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_ext.h b/src/DPD-BASIC/pair_dpd_ext.h index 40377ac310..6f60a6ce97 100644 --- a/src/DPD-BASIC/pair_dpd_ext.h +++ b/src/DPD-BASIC/pair_dpd_ext.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp index df012065d6..c205a08c4a 100644 --- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp +++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.h b/src/DPD-BASIC/pair_dpd_ext_tstat.h index 94ef466f0d..d1bb8c53de 100644 --- a/src/DPD-BASIC/pair_dpd_ext_tstat.h +++ b/src/DPD-BASIC/pair_dpd_ext_tstat.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_tstat.cpp b/src/DPD-BASIC/pair_dpd_tstat.cpp index 502241db73..fdc43de8de 100644 --- a/src/DPD-BASIC/pair_dpd_tstat.cpp +++ b/src/DPD-BASIC/pair_dpd_tstat.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-BASIC/pair_dpd_tstat.h b/src/DPD-BASIC/pair_dpd_tstat.h index b7d985253d..ab3824b55d 100644 --- a/src/DPD-BASIC/pair_dpd_tstat.h +++ b/src/DPD-BASIC/pair_dpd_tstat.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_edpd.cpp b/src/DPD-MESO/atom_vec_edpd.cpp index d8592d26f5..fca42e00e4 100644 --- a/src/DPD-MESO/atom_vec_edpd.cpp +++ b/src/DPD-MESO/atom_vec_edpd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_edpd.h b/src/DPD-MESO/atom_vec_edpd.h index fb47fba628..a9dca7ed26 100644 --- a/src/DPD-MESO/atom_vec_edpd.h +++ b/src/DPD-MESO/atom_vec_edpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_mdpd.cpp b/src/DPD-MESO/atom_vec_mdpd.cpp index 4b9b58b0d6..5690b99fb6 100644 --- a/src/DPD-MESO/atom_vec_mdpd.cpp +++ b/src/DPD-MESO/atom_vec_mdpd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_mdpd.h b/src/DPD-MESO/atom_vec_mdpd.h index 1d7bc3db71..9516bcfa9c 100644 --- a/src/DPD-MESO/atom_vec_mdpd.h +++ b/src/DPD-MESO/atom_vec_mdpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_tdpd.cpp b/src/DPD-MESO/atom_vec_tdpd.cpp index bbd6bc89bc..b401064b6a 100644 --- a/src/DPD-MESO/atom_vec_tdpd.cpp +++ b/src/DPD-MESO/atom_vec_tdpd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/atom_vec_tdpd.h b/src/DPD-MESO/atom_vec_tdpd.h index 1daea09628..c5fc2991a4 100644 --- a/src/DPD-MESO/atom_vec_tdpd.h +++ b/src/DPD-MESO/atom_vec_tdpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/compute_edpd_temp_atom.cpp b/src/DPD-MESO/compute_edpd_temp_atom.cpp index 951473a62b..c24b726248 100644 --- a/src/DPD-MESO/compute_edpd_temp_atom.cpp +++ b/src/DPD-MESO/compute_edpd_temp_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/compute_edpd_temp_atom.h b/src/DPD-MESO/compute_edpd_temp_atom.h index a361698be9..02c11d2e78 100644 --- a/src/DPD-MESO/compute_edpd_temp_atom.h +++ b/src/DPD-MESO/compute_edpd_temp_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/compute_tdpd_cc_atom.cpp b/src/DPD-MESO/compute_tdpd_cc_atom.cpp index ccf83c9aad..4827308ef1 100644 --- a/src/DPD-MESO/compute_tdpd_cc_atom.cpp +++ b/src/DPD-MESO/compute_tdpd_cc_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/compute_tdpd_cc_atom.h b/src/DPD-MESO/compute_tdpd_cc_atom.h index 403e32c6d5..7a11d3cd6c 100644 --- a/src/DPD-MESO/compute_tdpd_cc_atom.h +++ b/src/DPD-MESO/compute_tdpd_cc_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_edpd_source.cpp b/src/DPD-MESO/fix_edpd_source.cpp index 83ff896ff9..cd54521ce2 100644 --- a/src/DPD-MESO/fix_edpd_source.cpp +++ b/src/DPD-MESO/fix_edpd_source.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_edpd_source.h b/src/DPD-MESO/fix_edpd_source.h index 73c0e13c56..6fd3566319 100644 --- a/src/DPD-MESO/fix_edpd_source.h +++ b/src/DPD-MESO/fix_edpd_source.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp index d96031c9f9..c475fa6651 100644 --- a/src/DPD-MESO/fix_mvv_dpd.cpp +++ b/src/DPD-MESO/fix_mvv_dpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_dpd.h b/src/DPD-MESO/fix_mvv_dpd.h index e6cf370de6..d398adbf54 100644 --- a/src/DPD-MESO/fix_mvv_dpd.h +++ b/src/DPD-MESO/fix_mvv_dpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp index 9b31bc4c5d..ac8ee858e3 100644 --- a/src/DPD-MESO/fix_mvv_edpd.cpp +++ b/src/DPD-MESO/fix_mvv_edpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_edpd.h b/src/DPD-MESO/fix_mvv_edpd.h index 00b52e02b8..e2a2dbe25b 100644 --- a/src/DPD-MESO/fix_mvv_edpd.h +++ b/src/DPD-MESO/fix_mvv_edpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp index 1a0dc5d520..d579dc778a 100644 --- a/src/DPD-MESO/fix_mvv_tdpd.cpp +++ b/src/DPD-MESO/fix_mvv_tdpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_mvv_tdpd.h b/src/DPD-MESO/fix_mvv_tdpd.h index 4cdd66b01e..225055bf32 100644 --- a/src/DPD-MESO/fix_mvv_tdpd.h +++ b/src/DPD-MESO/fix_mvv_tdpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_tdpd_source.cpp b/src/DPD-MESO/fix_tdpd_source.cpp index 80848d553d..053d96568b 100644 --- a/src/DPD-MESO/fix_tdpd_source.cpp +++ b/src/DPD-MESO/fix_tdpd_source.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/fix_tdpd_source.h b/src/DPD-MESO/fix_tdpd_source.h index f20bed4f74..d19c5bb2fc 100644 --- a/src/DPD-MESO/fix_tdpd_source.h +++ b/src/DPD-MESO/fix_tdpd_source.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp index 13cbed2ece..ed99a5eac1 100644 --- a/src/DPD-MESO/pair_edpd.cpp +++ b/src/DPD-MESO/pair_edpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_edpd.h b/src/DPD-MESO/pair_edpd.h index 055fdfdadc..d9cc10c48a 100644 --- a/src/DPD-MESO/pair_edpd.h +++ b/src/DPD-MESO/pair_edpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp index c08ac2dde3..767fddd7ac 100644 --- a/src/DPD-MESO/pair_mdpd.cpp +++ b/src/DPD-MESO/pair_mdpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_mdpd.h b/src/DPD-MESO/pair_mdpd.h index b95e257043..9ad63d7c77 100644 --- a/src/DPD-MESO/pair_mdpd.h +++ b/src/DPD-MESO/pair_mdpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_mdpd_rhosum.cpp b/src/DPD-MESO/pair_mdpd_rhosum.cpp index 773248a212..6dbeaf2125 100644 --- a/src/DPD-MESO/pair_mdpd_rhosum.cpp +++ b/src/DPD-MESO/pair_mdpd_rhosum.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_mdpd_rhosum.h b/src/DPD-MESO/pair_mdpd_rhosum.h index e7bc7dec23..6dced585a4 100644 --- a/src/DPD-MESO/pair_mdpd_rhosum.h +++ b/src/DPD-MESO/pair_mdpd_rhosum.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp index 6efe3f4546..eac5bd1318 100644 --- a/src/DPD-MESO/pair_tdpd.cpp +++ b/src/DPD-MESO/pair_tdpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-MESO/pair_tdpd.h b/src/DPD-MESO/pair_tdpd.h index 34bed64abc..a1c35c52f5 100644 --- a/src/DPD-MESO/pair_tdpd.h +++ b/src/DPD-MESO/pair_tdpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/atom_vec_dpd.cpp b/src/DPD-REACT/atom_vec_dpd.cpp index 7fae4c8ff8..a6fc81d1ee 100644 --- a/src/DPD-REACT/atom_vec_dpd.cpp +++ b/src/DPD-REACT/atom_vec_dpd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/atom_vec_dpd.h b/src/DPD-REACT/atom_vec_dpd.h index 8710d133ad..32bf9a25a8 100644 --- a/src/DPD-REACT/atom_vec_dpd.h +++ b/src/DPD-REACT/atom_vec_dpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/compute_dpd.cpp b/src/DPD-REACT/compute_dpd.cpp index f6848b9834..1f6e6bb0ec 100644 --- a/src/DPD-REACT/compute_dpd.cpp +++ b/src/DPD-REACT/compute_dpd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/compute_dpd.h b/src/DPD-REACT/compute_dpd.h index 269c9919a0..1e5ac77535 100644 --- a/src/DPD-REACT/compute_dpd.h +++ b/src/DPD-REACT/compute_dpd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/compute_dpd_atom.cpp b/src/DPD-REACT/compute_dpd_atom.cpp index f881612447..1c1381d27d 100644 --- a/src/DPD-REACT/compute_dpd_atom.cpp +++ b/src/DPD-REACT/compute_dpd_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/compute_dpd_atom.h b/src/DPD-REACT/compute_dpd_atom.h index 817e8145c3..5c3a8f8574 100644 --- a/src/DPD-REACT/compute_dpd_atom.h +++ b/src/DPD-REACT/compute_dpd_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp index c8dbf15bc4..cb74a897be 100644 --- a/src/DPD-REACT/fix_dpd_energy.cpp +++ b/src/DPD-REACT/fix_dpd_energy.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_dpd_energy.h b/src/DPD-REACT/fix_dpd_energy.h index 39236e1d36..ec4be01061 100644 --- a/src/DPD-REACT/fix_dpd_energy.h +++ b/src/DPD-REACT/fix_dpd_energy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_cv.cpp b/src/DPD-REACT/fix_eos_cv.cpp index 396a8b3e32..d0eb7e8db0 100644 --- a/src/DPD-REACT/fix_eos_cv.cpp +++ b/src/DPD-REACT/fix_eos_cv.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_cv.h b/src/DPD-REACT/fix_eos_cv.h index 9795cc763e..03ace67266 100644 --- a/src/DPD-REACT/fix_eos_cv.h +++ b/src/DPD-REACT/fix_eos_cv.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_table.cpp b/src/DPD-REACT/fix_eos_table.cpp index 17158e5a51..5e8ecf5536 100644 --- a/src/DPD-REACT/fix_eos_table.cpp +++ b/src/DPD-REACT/fix_eos_table.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_table.h b/src/DPD-REACT/fix_eos_table.h index 882b9ba284..c61cce92ce 100644 --- a/src/DPD-REACT/fix_eos_table.h +++ b/src/DPD-REACT/fix_eos_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_table_rx.cpp b/src/DPD-REACT/fix_eos_table_rx.cpp index a2f8893b82..2687a11658 100644 --- a/src/DPD-REACT/fix_eos_table_rx.cpp +++ b/src/DPD-REACT/fix_eos_table_rx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_eos_table_rx.h b/src/DPD-REACT/fix_eos_table_rx.h index bd6c1a0653..50712579c1 100644 --- a/src/DPD-REACT/fix_eos_table_rx.h +++ b/src/DPD-REACT/fix_eos_table_rx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp index c54a8acee1..9939a19bb3 100644 --- a/src/DPD-REACT/fix_rx.cpp +++ b/src/DPD-REACT/fix_rx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_rx.h b/src/DPD-REACT/fix_rx.h index d3e4545ed5..b6bc47dfa8 100644 --- a/src/DPD-REACT/fix_rx.h +++ b/src/DPD-REACT/fix_rx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp index 824386019d..19f2c08a5f 100644 --- a/src/DPD-REACT/fix_shardlow.cpp +++ b/src/DPD-REACT/fix_shardlow.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/fix_shardlow.h b/src/DPD-REACT/fix_shardlow.h index 40cc22eec1..0086874e31 100644 --- a/src/DPD-REACT/fix_shardlow.h +++ b/src/DPD-REACT/fix_shardlow.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nbin_ssa.cpp b/src/DPD-REACT/nbin_ssa.cpp index c6ef22fe7d..fc04021891 100644 --- a/src/DPD-REACT/nbin_ssa.cpp +++ b/src/DPD-REACT/nbin_ssa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nbin_ssa.h b/src/DPD-REACT/nbin_ssa.h index f6c60b1a79..7d0c069d32 100644 --- a/src/DPD-REACT/nbin_ssa.h +++ b/src/DPD-REACT/nbin_ssa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp index 2f36b467e0..ce405da3ac 100644 --- a/src/DPD-REACT/npair_half_bin_newton_ssa.cpp +++ b/src/DPD-REACT/npair_half_bin_newton_ssa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/npair_half_bin_newton_ssa.h b/src/DPD-REACT/npair_half_bin_newton_ssa.h index dae45742f4..5d8872c42f 100644 --- a/src/DPD-REACT/npair_half_bin_newton_ssa.h +++ b/src/DPD-REACT/npair_half_bin_newton_ssa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp b/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp index 810802e43d..e8d487ef17 100644 --- a/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp +++ b/src/DPD-REACT/nstencil_half_bin_2d_ssa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nstencil_half_bin_2d_ssa.h b/src/DPD-REACT/nstencil_half_bin_2d_ssa.h index 52e3d645c1..1939fd3179 100644 --- a/src/DPD-REACT/nstencil_half_bin_2d_ssa.h +++ b/src/DPD-REACT/nstencil_half_bin_2d_ssa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp b/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp index 9530ea44c6..877fda75d3 100644 --- a/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp +++ b/src/DPD-REACT/nstencil_half_bin_3d_ssa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nstencil_half_bin_3d_ssa.h b/src/DPD-REACT/nstencil_half_bin_3d_ssa.h index dcaaaa91e9..250a9da4d8 100644 --- a/src/DPD-REACT/nstencil_half_bin_3d_ssa.h +++ b/src/DPD-REACT/nstencil_half_bin_3d_ssa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/nstencil_ssa.h b/src/DPD-REACT/nstencil_ssa.h index a1438f5dac..e2a2e5e968 100644 --- a/src/DPD-REACT/nstencil_ssa.h +++ b/src/DPD-REACT/nstencil_ssa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_dpd_fdt.cpp b/src/DPD-REACT/pair_dpd_fdt.cpp index a39198710d..e6cab0e996 100644 --- a/src/DPD-REACT/pair_dpd_fdt.cpp +++ b/src/DPD-REACT/pair_dpd_fdt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_dpd_fdt.h b/src/DPD-REACT/pair_dpd_fdt.h index 6b488d0820..4458acc41b 100644 --- a/src/DPD-REACT/pair_dpd_fdt.h +++ b/src/DPD-REACT/pair_dpd_fdt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_dpd_fdt_energy.cpp b/src/DPD-REACT/pair_dpd_fdt_energy.cpp index 02396a07f1..d3371f465a 100644 --- a/src/DPD-REACT/pair_dpd_fdt_energy.cpp +++ b/src/DPD-REACT/pair_dpd_fdt_energy.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_dpd_fdt_energy.h b/src/DPD-REACT/pair_dpd_fdt_energy.h index dcebc2d683..df1a98b968 100644 --- a/src/DPD-REACT/pair_dpd_fdt_energy.h +++ b/src/DPD-REACT/pair_dpd_fdt_energy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_exp6_rx.cpp b/src/DPD-REACT/pair_exp6_rx.cpp index 02d4e84e9e..c6b831f84b 100644 --- a/src/DPD-REACT/pair_exp6_rx.cpp +++ b/src/DPD-REACT/pair_exp6_rx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_exp6_rx.h b/src/DPD-REACT/pair_exp6_rx.h index d965b8031e..72350bc3a8 100644 --- a/src/DPD-REACT/pair_exp6_rx.h +++ b/src/DPD-REACT/pair_exp6_rx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp index bb6792da74..db3376fb9f 100644 --- a/src/DPD-REACT/pair_multi_lucy.cpp +++ b/src/DPD-REACT/pair_multi_lucy.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_multi_lucy.h b/src/DPD-REACT/pair_multi_lucy.h index a5ee9641fd..922cd49bcb 100644 --- a/src/DPD-REACT/pair_multi_lucy.h +++ b/src/DPD-REACT/pair_multi_lucy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp index c2a3f1a55e..234cbf5ae2 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.cpp +++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_multi_lucy_rx.h b/src/DPD-REACT/pair_multi_lucy_rx.h index 4179d5f4a8..2b68a9e2ba 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.h +++ b/src/DPD-REACT/pair_multi_lucy_rx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_table_rx.cpp b/src/DPD-REACT/pair_table_rx.cpp index fedc5fa879..dffb57d4bc 100644 --- a/src/DPD-REACT/pair_table_rx.cpp +++ b/src/DPD-REACT/pair_table_rx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/pair_table_rx.h b/src/DPD-REACT/pair_table_rx.h index 6a97125c19..9b629c392d 100644 --- a/src/DPD-REACT/pair_table_rx.h +++ b/src/DPD-REACT/pair_table_rx.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-REACT/random_external_state.h b/src/DPD-REACT/random_external_state.h index 539a20e55a..9c5958e243 100644 --- a/src/DPD-REACT/random_external_state.h +++ b/src/DPD-REACT/random_external_state.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/fix_meso_move.cpp b/src/DPD-SMOOTH/fix_meso_move.cpp index 078274416d..2c3213c3cd 100644 --- a/src/DPD-SMOOTH/fix_meso_move.cpp +++ b/src/DPD-SMOOTH/fix_meso_move.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/fix_meso_move.h b/src/DPD-SMOOTH/fix_meso_move.h index 2ad945bd5b..9220f0cadf 100644 --- a/src/DPD-SMOOTH/fix_meso_move.h +++ b/src/DPD-SMOOTH/fix_meso_move.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp index 7f5a069f38..e0ad501e02 100644 --- a/src/DPD-SMOOTH/fix_rigid_meso.cpp +++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/fix_rigid_meso.h b/src/DPD-SMOOTH/fix_rigid_meso.h index 5ef8aa7baf..ad6085ec79 100644 --- a/src/DPD-SMOOTH/fix_rigid_meso.h +++ b/src/DPD-SMOOTH/fix_rigid_meso.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp index 7a36cdfc5c..2deeefe90e 100644 --- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp +++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h index 475ac1fb53..0708497dc2 100644 --- a/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h +++ b/src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp index 18a924ba17..b309346934 100644 --- a/src/DRUDE/compute_temp_drude.cpp +++ b/src/DRUDE/compute_temp_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/compute_temp_drude.h b/src/DRUDE/compute_temp_drude.h index 16a9a46652..096bb7ae54 100644 --- a/src/DRUDE/compute_temp_drude.h +++ b/src/DRUDE/compute_temp_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_drude.cpp b/src/DRUDE/fix_drude.cpp index 70b36a63ee..56a5cd42f6 100644 --- a/src/DRUDE/fix_drude.cpp +++ b/src/DRUDE/fix_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_drude.h b/src/DRUDE/fix_drude.h index fcec09a419..9629e8255b 100644 --- a/src/DRUDE/fix_drude.h +++ b/src/DRUDE/fix_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_drude_transform.cpp b/src/DRUDE/fix_drude_transform.cpp index 642f5aabf8..a301a0cbea 100644 --- a/src/DRUDE/fix_drude_transform.cpp +++ b/src/DRUDE/fix_drude_transform.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_drude_transform.h b/src/DRUDE/fix_drude_transform.h index 28c2aa0643..8c154faef8 100644 --- a/src/DRUDE/fix_drude_transform.h +++ b/src/DRUDE/fix_drude_transform.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp index 622aa77f9f..1b165c029a 100644 --- a/src/DRUDE/fix_langevin_drude.cpp +++ b/src/DRUDE/fix_langevin_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_langevin_drude.h b/src/DRUDE/fix_langevin_drude.h index 38bc417929..de401aaea8 100644 --- a/src/DRUDE/fix_langevin_drude.h +++ b/src/DRUDE/fix_langevin_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp index 779b557fcf..273f163303 100644 --- a/src/DRUDE/fix_tgnh_drude.cpp +++ b/src/DRUDE/fix_tgnh_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnh_drude.h b/src/DRUDE/fix_tgnh_drude.h index 634a8a2cc1..adfa69671a 100644 --- a/src/DRUDE/fix_tgnh_drude.h +++ b/src/DRUDE/fix_tgnh_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnpt_drude.cpp b/src/DRUDE/fix_tgnpt_drude.cpp index f9df2ed93b..52da72708c 100644 --- a/src/DRUDE/fix_tgnpt_drude.cpp +++ b/src/DRUDE/fix_tgnpt_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnpt_drude.h b/src/DRUDE/fix_tgnpt_drude.h index 19b44296c0..4f1a66fe33 100644 --- a/src/DRUDE/fix_tgnpt_drude.h +++ b/src/DRUDE/fix_tgnpt_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnvt_drude.cpp b/src/DRUDE/fix_tgnvt_drude.cpp index ac4f8d4845..8c7354a7b8 100644 --- a/src/DRUDE/fix_tgnvt_drude.cpp +++ b/src/DRUDE/fix_tgnvt_drude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/fix_tgnvt_drude.h b/src/DRUDE/fix_tgnvt_drude.h index 836b2a3369..b2d266caa7 100644 --- a/src/DRUDE/fix_tgnvt_drude.h +++ b/src/DRUDE/fix_tgnvt_drude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp index 9d8395b535..b8814265b6 100644 --- a/src/DRUDE/pair_coul_tt.cpp +++ b/src/DRUDE/pair_coul_tt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_coul_tt.h b/src/DRUDE/pair_coul_tt.h index adb86c8129..4c99c2924c 100644 --- a/src/DRUDE/pair_coul_tt.h +++ b/src/DRUDE/pair_coul_tt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp index 581496a1f5..60913dc4f5 100644 --- a/src/DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/DRUDE/pair_lj_cut_thole_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_lj_cut_thole_long.h b/src/DRUDE/pair_lj_cut_thole_long.h index 3cacb6222d..dd7b3f8b61 100644 --- a/src/DRUDE/pair_lj_cut_thole_long.h +++ b/src/DRUDE/pair_lj_cut_thole_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp index 79f7c8557a..4039fd72fa 100644 --- a/src/DRUDE/pair_thole.cpp +++ b/src/DRUDE/pair_thole.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/DRUDE/pair_thole.h b/src/DRUDE/pair_thole.h index ef4d493ce1..18a8da5181 100644 --- a/src/DRUDE/pair_thole.h +++ b/src/DRUDE/pair_thole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp index 83772df700..c1bb93931d 100644 --- a/src/EFF/atom_vec_electron.cpp +++ b/src/EFF/atom_vec_electron.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/atom_vec_electron.h b/src/EFF/atom_vec_electron.h index 21015d56b0..6e4c123419 100644 --- a/src/EFF/atom_vec_electron.h +++ b/src/EFF/atom_vec_electron.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_ke_atom_eff.cpp b/src/EFF/compute_ke_atom_eff.cpp index cb6e489fc1..0bf20f6d1a 100644 --- a/src/EFF/compute_ke_atom_eff.cpp +++ b/src/EFF/compute_ke_atom_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_ke_atom_eff.h b/src/EFF/compute_ke_atom_eff.h index b5ad27b524..fcf4ec8a76 100644 --- a/src/EFF/compute_ke_atom_eff.h +++ b/src/EFF/compute_ke_atom_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_ke_eff.cpp b/src/EFF/compute_ke_eff.cpp index 621b186887..4cb925a5e0 100644 --- a/src/EFF/compute_ke_eff.cpp +++ b/src/EFF/compute_ke_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_ke_eff.h b/src/EFF/compute_ke_eff.h index cc5baa863f..36f99bbde9 100644 --- a/src/EFF/compute_ke_eff.h +++ b/src/EFF/compute_ke_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp index 66452bb95c..a6a841ce12 100644 --- a/src/EFF/compute_temp_deform_eff.cpp +++ b/src/EFF/compute_temp_deform_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_deform_eff.h b/src/EFF/compute_temp_deform_eff.h index 5490abd9ca..0e12304bcc 100644 --- a/src/EFF/compute_temp_deform_eff.h +++ b/src/EFF/compute_temp_deform_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_eff.cpp b/src/EFF/compute_temp_eff.cpp index 6ce6d5f671..f04f8224cf 100644 --- a/src/EFF/compute_temp_eff.cpp +++ b/src/EFF/compute_temp_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_eff.h b/src/EFF/compute_temp_eff.h index bc2bbc3597..f3a83b3ca9 100644 --- a/src/EFF/compute_temp_eff.h +++ b/src/EFF/compute_temp_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_region_eff.cpp b/src/EFF/compute_temp_region_eff.cpp index de61abc4b7..e41adeb5c2 100644 --- a/src/EFF/compute_temp_region_eff.cpp +++ b/src/EFF/compute_temp_region_eff.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/compute_temp_region_eff.h b/src/EFF/compute_temp_region_eff.h index a3dd7e5dd4..0de3d35146 100644 --- a/src/EFF/compute_temp_region_eff.h +++ b/src/EFF/compute_temp_region_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_langevin_eff.cpp b/src/EFF/fix_langevin_eff.cpp index e288e8732d..8c255e4348 100644 --- a/src/EFF/fix_langevin_eff.cpp +++ b/src/EFF/fix_langevin_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_langevin_eff.h b/src/EFF/fix_langevin_eff.h index c7681fc4cf..dcc730af97 100644 --- a/src/EFF/fix_langevin_eff.h +++ b/src/EFF/fix_langevin_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nh_eff.cpp b/src/EFF/fix_nh_eff.cpp index fb1ab1ecca..15aaf5deb6 100644 --- a/src/EFF/fix_nh_eff.cpp +++ b/src/EFF/fix_nh_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nh_eff.h b/src/EFF/fix_nh_eff.h index 9860f81ba2..3bdb8dd9c4 100644 --- a/src/EFF/fix_nh_eff.h +++ b/src/EFF/fix_nh_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nph_eff.cpp b/src/EFF/fix_nph_eff.cpp index 9e82a50535..e5a3807d30 100644 --- a/src/EFF/fix_nph_eff.cpp +++ b/src/EFF/fix_nph_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nph_eff.h b/src/EFF/fix_nph_eff.h index 45e8c02ea5..3959dc9683 100644 --- a/src/EFF/fix_nph_eff.h +++ b/src/EFF/fix_nph_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_npt_eff.cpp b/src/EFF/fix_npt_eff.cpp index e304bedd33..0d97166abf 100644 --- a/src/EFF/fix_npt_eff.cpp +++ b/src/EFF/fix_npt_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_npt_eff.h b/src/EFF/fix_npt_eff.h index 107130685d..f01d92ff1e 100644 --- a/src/EFF/fix_npt_eff.h +++ b/src/EFF/fix_npt_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp index f8ce14f9f9..dadc4365c2 100644 --- a/src/EFF/fix_nve_eff.cpp +++ b/src/EFF/fix_nve_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nve_eff.h b/src/EFF/fix_nve_eff.h index b4fea154af..847c3df49f 100644 --- a/src/EFF/fix_nve_eff.h +++ b/src/EFF/fix_nve_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nvt_eff.cpp b/src/EFF/fix_nvt_eff.cpp index 05448c6697..02be397c52 100644 --- a/src/EFF/fix_nvt_eff.cpp +++ b/src/EFF/fix_nvt_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nvt_eff.h b/src/EFF/fix_nvt_eff.h index 602ff97eee..304748b394 100644 --- a/src/EFF/fix_nvt_eff.h +++ b/src/EFF/fix_nvt_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp index 333c98668c..15a679aa3b 100644 --- a/src/EFF/fix_nvt_sllod_eff.cpp +++ b/src/EFF/fix_nvt_sllod_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_nvt_sllod_eff.h b/src/EFF/fix_nvt_sllod_eff.h index f014f9c956..3e56638726 100644 --- a/src/EFF/fix_nvt_sllod_eff.h +++ b/src/EFF/fix_nvt_sllod_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_temp_rescale_eff.cpp b/src/EFF/fix_temp_rescale_eff.cpp index 579d8901c6..5970c6cba7 100644 --- a/src/EFF/fix_temp_rescale_eff.cpp +++ b/src/EFF/fix_temp_rescale_eff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/fix_temp_rescale_eff.h b/src/EFF/fix_temp_rescale_eff.h index bbcc3396aa..5b1d41d2b9 100644 --- a/src/EFF/fix_temp_rescale_eff.h +++ b/src/EFF/fix_temp_rescale_eff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/pair_eff_cut.cpp b/src/EFF/pair_eff_cut.cpp index a6a33c4972..1cfe5cd1dd 100644 --- a/src/EFF/pair_eff_cut.cpp +++ b/src/EFF/pair_eff_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/pair_eff_cut.h b/src/EFF/pair_eff_cut.h index 5fcb98063b..89c9376c0a 100644 --- a/src/EFF/pair_eff_cut.h +++ b/src/EFF/pair_eff_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EFF/pair_eff_inline.h b/src/EFF/pair_eff_inline.h index a6249bc4b6..c663e44b35 100644 --- a/src/EFF/pair_eff_inline.h +++ b/src/EFF/pair_eff_inline.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp index 7bc7fa4e45..feda3af4f9 100644 --- a/src/ELECTRODE/boundary_correction.cpp +++ b/src/ELECTRODE/boundary_correction.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h index 681db645e5..b729207b6c 100644 --- a/src/ELECTRODE/boundary_correction.h +++ b/src/ELECTRODE/boundary_correction.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_accel_interface.h b/src/ELECTRODE/electrode_accel_interface.h index 0ff58cc9b7..bec4e0ed1f 100644 --- a/src/ELECTRODE/electrode_accel_interface.h +++ b/src/ELECTRODE/electrode_accel_interface.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h index 21b3b46054..f51e61a534 100644 --- a/src/ELECTRODE/electrode_kspace.h +++ b/src/ELECTRODE/electrode_kspace.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h index 5f51c8ae18..5992df2289 100644 --- a/src/ELECTRODE/electrode_math.h +++ b/src/ELECTRODE/electrode_math.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index eca497344b..484e524041 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index 7ab9ddd4cd..8499cfdb34 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 4f742df5c5..4b99973fc7 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index f4cf533fe5..cd3117a31f 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index 7a38f89f1c..9d9dbdcd07 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index ce9284fc66..cea00fbbcf 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index e6f15ee33d..a5069f819d 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 0ddc612d2f..c461920b90 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp index fa6240816c..d7f4f58be1 100644 --- a/src/ELECTRODE/fix_electrode_conq.cpp +++ b/src/ELECTRODE/fix_electrode_conq.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h index 2497d12996..f2bb763f7a 100644 --- a/src/ELECTRODE/fix_electrode_conq.h +++ b/src/ELECTRODE/fix_electrode_conq.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp index 0c2ee06816..c1f401527b 100644 --- a/src/ELECTRODE/fix_electrode_thermo.cpp +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h index 72f98e04c2..81a60f4715 100644 --- a/src/ELECTRODE/fix_electrode_thermo.h +++ b/src/ELECTRODE/fix_electrode_thermo.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index d7da23e67d..5004c4f3b4 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index e5efbca205..58cc66eaa0 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index 15d23d698d..509b3061e3 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h index 8f27218e0f..53bf57329d 100644 --- a/src/ELECTRODE/slab_2d.h +++ b/src/ELECTRODE/slab_2d.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 3f7538c85e..d4f339750d 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -37,13 +37,13 @@ using namespace MathConst; */ SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){}; -void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom, - int eflag_global, double &energy, double *eatom) +void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom, int eflag_global, + double &energy, double *eatom) { // compute local contribution to global dipole moment double *q = atom->q; double **x = atom->x; - double zprd_slab = domain->zprd*slab_volfactor; + double zprd_slab = domain->zprd * slab_volfactor; int nlocal = atom->nlocal; double dipole = 0.0; for (int i = 0; i < nlocal; i++) dipole += q[i] * x[i][2]; @@ -65,7 +65,8 @@ void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom // compute corrections double const e_slabcorr = MY_2PI * - (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) / volume; + (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) / + volume; double const qscale = qqrd2e * scale; if (eflag_global) energy += qscale * e_slabcorr; diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h index 7522038698..677f71dd50 100644 --- a/src/ELECTRODE/slab_dipole.h +++ b/src/ELECTRODE/slab_dipole.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index c2b64ad69e..c113693d55 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h index 0db1b2a5f8..70f596c0e8 100644 --- a/src/ELECTRODE/wire_dipole.h +++ b/src/ELECTRODE/wire_dipole.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp index 46a7818fd5..d8a77b9c2f 100644 --- a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.h b/src/EXTRA-COMPUTE/compute_ackland_atom.h index 5c4234e728..32f165c083 100644 --- a/src/EXTRA-COMPUTE/compute_ackland_atom.h +++ b/src/EXTRA-COMPUTE/compute_ackland_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp index c33edab502..fc74cb8037 100644 --- a/src/EXTRA-COMPUTE/compute_adf.cpp +++ b/src/EXTRA-COMPUTE/compute_adf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_adf.h b/src/EXTRA-COMPUTE/compute_adf.h index e1d5fda90f..5f30995aa2 100644 --- a/src/EXTRA-COMPUTE/compute_adf.h +++ b/src/EXTRA-COMPUTE/compute_adf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp index 010051029a..89011e7177 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h index 76350997f9..6c9b9402af 100644 --- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h +++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index 7b2e7b0770..90f5c8a33e 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.h b/src/EXTRA-COMPUTE/compute_basal_atom.h index 75dabb22f9..57716b4057 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.h +++ b/src/EXTRA-COMPUTE/compute_basal_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 7a1d765e40..8ad808c2f3 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.h b/src/EXTRA-COMPUTE/compute_born_matrix.h index 27b88caaba..d3872cab7c 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.h +++ b/src/EXTRA-COMPUTE/compute_born_matrix.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp index 1f74188c06..526874d7a4 100644 --- a/src/EXTRA-COMPUTE/compute_cnp_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_cnp_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_cnp_atom.h b/src/EXTRA-COMPUTE/compute_cnp_atom.h index 0c723faac3..a174bdc67d 100644 --- a/src/EXTRA-COMPUTE/compute_cnp_atom.h +++ b/src/EXTRA-COMPUTE/compute_cnp_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp index b2fcee7ae4..379f31c7bb 100644 --- a/src/EXTRA-COMPUTE/compute_entropy_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_entropy_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_entropy_atom.h b/src/EXTRA-COMPUTE/compute_entropy_atom.h index 992d4dbf76..89a6fde131 100644 --- a/src/EXTRA-COMPUTE/compute_entropy_atom.h +++ b/src/EXTRA-COMPUTE/compute_entropy_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape.cpp b/src/EXTRA-COMPUTE/compute_gyration_shape.cpp index 47c94ac48d..efda6779a8 100644 --- a/src/EXTRA-COMPUTE/compute_gyration_shape.cpp +++ b/src/EXTRA-COMPUTE/compute_gyration_shape.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape.h b/src/EXTRA-COMPUTE/compute_gyration_shape.h index 45208055ca..19e76def49 100644 --- a/src/EXTRA-COMPUTE/compute_gyration_shape.h +++ b/src/EXTRA-COMPUTE/compute_gyration_shape.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp index b6a3d6b789..2a4eb78fa2 100644 --- a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp +++ b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h index ba38b615c5..dc222f9f58 100644 --- a/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h +++ b/src/EXTRA-COMPUTE/compute_gyration_shape_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp index 4d7ce9643b..ef694ff7da 100644 --- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.h b/src/EXTRA-COMPUTE/compute_hexorder_atom.h index 7728ab37d7..8f8af52475 100644 --- a/src/EXTRA-COMPUTE/compute_hexorder_atom.h +++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp index 12d8325957..0f7279a5f5 100644 --- a/src/EXTRA-COMPUTE/compute_hma.cpp +++ b/src/EXTRA-COMPUTE/compute_hma.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_hma.h b/src/EXTRA-COMPUTE/compute_hma.h index 12af0e809e..d8b8e55b96 100644 --- a/src/EXTRA-COMPUTE/compute_hma.h +++ b/src/EXTRA-COMPUTE/compute_hma.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_momentum.cpp b/src/EXTRA-COMPUTE/compute_momentum.cpp index 9e7ae3f74a..a5f664b820 100644 --- a/src/EXTRA-COMPUTE/compute_momentum.cpp +++ b/src/EXTRA-COMPUTE/compute_momentum.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_momentum.h b/src/EXTRA-COMPUTE/compute_momentum.h index fd8d07cffa..119f5f4a6c 100644 --- a/src/EXTRA-COMPUTE/compute_momentum.h +++ b/src/EXTRA-COMPUTE/compute_momentum.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp index 24920e50cf..f75ab69a01 100644 --- a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp +++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.h b/src/EXTRA-COMPUTE/compute_msd_nongauss.h index d3faf0e555..cc8b9c4d33 100644 --- a/src/EXTRA-COMPUTE/compute_msd_nongauss.h +++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 1e942627bb..b33f58798f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.h b/src/EXTRA-COMPUTE/compute_stress_cartesian.h index d4505a1e8e..0954d9ca71 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index 6304744ba1..c5fc68f258 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.h b/src/EXTRA-COMPUTE/compute_stress_cylinder.h index 40f7f9f551..4104b3f733 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.h +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp index 883321bf2b..60f2d76e06 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.h b/src/EXTRA-COMPUTE/compute_stress_mop.h index 220fc329cc..5357d36371 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop.h +++ b/src/EXTRA-COMPUTE/compute_stress_mop.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp index fc01903aa1..709f109cb1 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.h b/src/EXTRA-COMPUTE/compute_stress_mop_profile.h index ba5509d717..b58f762c12 100644 --- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.h +++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index c893d21f51..c8608e265a 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.h b/src/EXTRA-COMPUTE/compute_stress_spherical.h index c4e626a40f..5845547e5f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.h +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_temp_rotate.cpp b/src/EXTRA-COMPUTE/compute_temp_rotate.cpp index 300333c26f..1bc42b1134 100644 --- a/src/EXTRA-COMPUTE/compute_temp_rotate.cpp +++ b/src/EXTRA-COMPUTE/compute_temp_rotate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_temp_rotate.h b/src/EXTRA-COMPUTE/compute_temp_rotate.h index 76eec14c31..d023e1140e 100644 --- a/src/EXTRA-COMPUTE/compute_temp_rotate.h +++ b/src/EXTRA-COMPUTE/compute_temp_rotate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ti.cpp b/src/EXTRA-COMPUTE/compute_ti.cpp index d416fab1de..d405ba86e9 100644 --- a/src/EXTRA-COMPUTE/compute_ti.cpp +++ b/src/EXTRA-COMPUTE/compute_ti.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-COMPUTE/compute_ti.h b/src/EXTRA-COMPUTE/compute_ti.h index 15a1e78667..be9c460cc5 100644 --- a/src/EXTRA-COMPUTE/compute_ti.h +++ b/src/EXTRA-COMPUTE/compute_ti.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_dcd.cpp b/src/EXTRA-DUMP/dump_dcd.cpp index 3aca5e8a98..f7e7ab2737 100644 --- a/src/EXTRA-DUMP/dump_dcd.cpp +++ b/src/EXTRA-DUMP/dump_dcd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_dcd.h b/src/EXTRA-DUMP/dump_dcd.h index 79999f8b8e..1d893e25d8 100644 --- a/src/EXTRA-DUMP/dump_dcd.h +++ b/src/EXTRA-DUMP/dump_dcd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp index 8e0bb4a0d7..6b0b97181b 100644 --- a/src/EXTRA-DUMP/dump_xtc.cpp +++ b/src/EXTRA-DUMP/dump_xtc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_xtc.h b/src/EXTRA-DUMP/dump_xtc.h index 1ffb2ba6bf..74147be06b 100644 --- a/src/EXTRA-DUMP/dump_xtc.h +++ b/src/EXTRA-DUMP/dump_xtc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_yaml.cpp b/src/EXTRA-DUMP/dump_yaml.cpp index be1c9768bf..117fe84a4c 100644 --- a/src/EXTRA-DUMP/dump_yaml.cpp +++ b/src/EXTRA-DUMP/dump_yaml.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-DUMP/dump_yaml.h b/src/EXTRA-DUMP/dump_yaml.h index 60ab894de4..bb846cdd98 100644 --- a/src/EXTRA-DUMP/dump_yaml.h +++ b/src/EXTRA-DUMP/dump_yaml.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp index 3a29a5abd7..aee2f20e45 100644 --- a/src/EXTRA-FIX/fix_addtorque.cpp +++ b/src/EXTRA-FIX/fix_addtorque.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_addtorque.h b/src/EXTRA-FIX/fix_addtorque.h index 827e47ab80..23365ca894 100644 --- a/src/EXTRA-FIX/fix_addtorque.h +++ b/src/EXTRA-FIX/fix_addtorque.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 9ed8a1e466..3667cd3a20 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -26,9 +26,11 @@ #include "arg_info.h" #include "citeme.h" +#include "comm.h" #include "compute.h" #include "error.h" #include "input.h" +#include "math_special.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -39,63 +41,72 @@ using namespace LAMMPS_NS; using namespace FixConst; +using MathSpecial::powint; -enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL}; +enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL }; static const char cite_fix_ave_correlate_long[] = -"fix ave/correlate/long command: doi:10.1063/1.3491098\n\n" -"@Article{Ramirez10,\n" -" author = {Jorge Rami{\'}rez and Sathish K. Sukumaran and Bart Vorselaars and Alexei E. Likhtman},\n" -" title = {Efficient on the Fly Calculation of Time Correlation Functions in Computer Simulations}," -" journal = {J.~Chem.\\ Phys.},\n" -" year = 2010,\n" -" volume = 133,\n" -" number = 15,\n" -" pages = {154103}\n" -"}\n\n"; + "fix ave/correlate/long command: doi:10.1063/1.3491098\n\n" + "@Article{Ramirez10,\n" + " author = {Jorge Rami{\'}rez and Sathish K. Sukumaran and Bart Vorselaars and Alexei E. " + "Likhtman},\n" + " title = {Efficient on the Fly Calculation of Time Correlation Functions in Computer " + "Simulations}," + " journal = {J.~Chem.\\ Phys.},\n" + " year = 2010,\n" + " volume = 133,\n" + " number = 15,\n" + " pages = {154103}\n" + "}\n\n"; /* ---------------------------------------------------------------------- */ -FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg): - Fix (lmp, narg, arg) +FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), shift(nullptr), shift2(nullptr), correlation(nullptr), + accumulator(nullptr), accumulator2(nullptr), ncorrelation(nullptr), naccumulator(nullptr), + insertindex(nullptr), fp(nullptr), cvalues(nullptr) { if (lmp->citeme) lmp->citeme->add(cite_fix_ave_correlate_long); - // At least nevery nfrez and one value are needed - if (narg < 6) error->all(FLERR,"Illegal fix ave/correlate/long command"); + // At least nevery nfreq and one value are needed + if (narg < 6) utils::missing_cmd_args(FLERR, "fix ave/correlate/long", error); - MPI_Comm_rank(world,&me); - - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nfreq = utils::inumeric(FLERR,arg[4],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nfreq = utils::inumeric(FLERR, arg[4], false, lmp); restart_global = 1; global_freq = nfreq; time_depend = 1; - // parse values until one isn't recognized + // expand args if any have wildcard character "*" - which = new int[narg-5]; - argindex = new int[narg-5]; - ids = new char*[narg-5]; - value2index = new int[narg-5]; - nvalues = 0; + int expand = 0; + char **earg; + int nargnew = utils::expand_args(FLERR, narg - 5, &arg[5], 0, earg, lmp); - int iarg = 5; - while (iarg < narg) { + if (earg != &arg[5]) expand = 1; + arg = earg; + // parse values + + int iarg = 0; + while (iarg < nargnew) { ArgInfo argi(arg[iarg]); + value_t val; + if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal fix ave/correlate/long command"); + error->all(FLERR, "Unknown fix ave/correlate/long data type: {}", arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); + val.val.c = nullptr; - nvalues++; + values.push_back(val); iarg++; } + nvalues = values.size(); // optional args @@ -103,128 +114,136 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg): startstep = 0; fp = nullptr; overwrite = 0; - numcorrelators=20; + numcorrelators = 20; p = 16; m = 2; char *title1 = nullptr; char *title2 = nullptr; - while (iarg < narg) { - if (strcmp(arg[iarg],"type") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - if (strcmp(arg[iarg+1],"auto") == 0) type = AUTO; - else if (strcmp(arg[iarg+1],"upper") == 0) type = UPPER; - else if (strcmp(arg[iarg+1],"lower") == 0) type = LOWER; - else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER; - else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER; - else if (strcmp(arg[iarg+1],"full") == 0) type = FULL; - else error->all(FLERR,"Illegal fix ave/correlate/long command"); + while (iarg < nargnew) { + if (strcmp(arg[iarg], "type") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long type", error); + if (strcmp(arg[iarg + 1], "auto") == 0) + type = AUTO; + else if (strcmp(arg[iarg + 1], "upper") == 0) + type = UPPER; + else if (strcmp(arg[iarg + 1], "lower") == 0) + type = LOWER; + else if (strcmp(arg[iarg + 1], "auto/upper") == 0) + type = AUTOUPPER; + else if (strcmp(arg[iarg + 1], "auto/lower") == 0) + type = AUTOLOWER; + else if (strcmp(arg[iarg + 1], "full") == 0) + type = FULL; + else + error->all(FLERR, "Unknown fix ave/correlate/long type: {}"); iarg += 2; - } else if (strcmp(arg[iarg],"start") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - startstep = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "start") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long start", error); + startstep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"ncorr") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - numcorrelators = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "ncorr") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncorr", error); + numcorrelators = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"nlen") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - p = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "nlen") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long nlen", error); + p = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"ncount") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - m = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "ncount") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long ncount", error); + m = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - if (me == 0) { - fp = fopen(arg[iarg+1],"w"); + } else if (strcmp(arg[iarg], "file") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long file", error); + if (comm->me == 0) { + fp = fopen(arg[iarg + 1], "w"); if (fp == nullptr) - error->one(FLERR,"Cannot open fix ave/correlate/long file {}: {}", - arg[iarg+1],utils::getsyserror()); + error->one(FLERR, "Cannot open fix ave/correlate/long file {}: {}", arg[iarg + 1], + utils::getsyserror()); } iarg += 2; - } else if (strcmp(arg[iarg],"overwrite") == 0) { + } else if (strcmp(arg[iarg], "overwrite") == 0) { overwrite = 1; iarg += 1; - } else if (strcmp(arg[iarg],"title1") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); + } else if (strcmp(arg[iarg], "title1") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title1", error); delete[] title1; - title1 = utils::strdup(arg[iarg+1]); + title1 = utils::strdup(arg[iarg + 1]); iarg += 2; - } else if (strcmp(arg[iarg],"title2") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/correlate/long command"); + } else if (strcmp(arg[iarg], "title2") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title2", error); delete[] title2; - title2 = utils::strdup(arg[iarg+1]); + title2 = utils::strdup(arg[iarg + 1]); iarg += 2; - } else error->all(FLERR,"Illegal fix ave/correlate/long command"); + } else + error->all(FLERR, "Unknown fix ave/correlate/long keyword: {}", arg[iarg]); } - if (p % m != 0) error->all(FLERR,"fix_correlator: p mod m must be 0"); - dmin = p/m; - length = numcorrelators*p; + if (p % m != 0) error->all(FLERR, "Fix ave/correlate/long: nlen must be divisible by ncount"); + dmin = p / m; + length = numcorrelators * p; npcorr = 0; kmax = 0; // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0 || nfreq <= 0) - error->all(FLERR,"Illegal fix ave/correlate/long command"); - if (nfreq % nevery) - error->all(FLERR,"Illegal fix ave/correlate/long command"); + if (nevery <= 0) error->all(FLERR, "Illegal fix ave/correlate/long nevery value: {}", nevery); + if (nfreq <= 0) error->all(FLERR, "Illegal fix ave/correlate/long nfreq value: {}", nfreq); + if (nfreq % nevery) error->all(FLERR, "Inconsistent fix ave/correlate/long nevery/nfreq values"); - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist"); - if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0) - error->all(FLERR,"Fix ave/correlate/long compute does not calculate a scalar"); - if (argindex[i] && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR,"Fix ave/correlate/long compute does not calculate a vector"); - if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector) - error->all(FLERR,"Fix ave/correlate/long compute vector is accessed out-of-range"); + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist"); - if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0) - error->all(FLERR,"Fix ave/correlate/long fix does not calculate a scalar"); - if (argindex[i] && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR,"Fix ave/correlate/long fix does not calculate a vector"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector) - error->all(FLERR,"Fix ave/correlate/long fix vector is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/correlate/long not computed at compatible time"); + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for fix ave/correlate/long does not exist", val.id); + if (val.argindex == 0 && val.val.c->scalar_flag == 0) + error->all(FLERR, "Fix ave/correlate/long compute {} does not calculate a scalar", val.id); + if (val.argindex && val.val.c->vector_flag == 0) + error->all(FLERR, "Fix ave/correlate/long compute {} does not calculate a vector", val.id); + if (val.argindex && val.argindex > val.val.c->size_vector) + error->all(FLERR, "Fix ave/correlate/long compute {} vector is accessed out-of-range", + val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/correlate/long does not exist"); - if (input->variable->equalstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/correlate/long variable is not equal-style variable"); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR, "Fix ID {} for fix ave/correlate/long does not exist", val.id); + if (val.argindex == 0 && val.val.f->scalar_flag == 0) + error->all(FLERR, "Fix ave/correlate/long fix {} does not calculate a scalar", val.id); + if (val.argindex && val.val.f->vector_flag == 0) + error->all(FLERR, "Fix ave/correlate/long fix {} does not calculate a vector", val.id); + if (val.argindex && val.argindex > val.val.f->size_vector) + error->all(FLERR, "Fix ave/correlate/long fix {} vector is accessed out-of-range", val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for fix ave/correlate/long not computed at compatible time", + val.id); + + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for fix ave/correlate/long does not exist", val.id); + if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) + error->all(FLERR, "Fix ave/correlate/long variable {} is not equal-style variable", val.id); + if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR, "Fix ave/correlate/long variable {} is not vector-style variable", + val.id); } } // npair = # of correlation pairs to calculate + if (type == AUTO) npair = nvalues; - if (type == UPPER || type == LOWER) npair = nvalues*(nvalues-1)/2; - if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues*(nvalues+1)/2; - if (type == FULL) npair = nvalues*nvalues; + if (type == UPPER || type == LOWER) npair = nvalues * (nvalues - 1) / 2; + if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues * (nvalues + 1) / 2; + if (type == FULL) npair = nvalues * nvalues; // print file comment lines - if (fp && me == 0) { + + if (fp && comm->me == 0) { + clearerr(fp); if (title1) fprintf(fp,"%s\n",title1); else fprintf(fp,"# Time-correlated data for fix %s\n",id); if (title2) fprintf(fp,"%s\n",title2); @@ -232,38 +251,49 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg): fprintf(fp,"# Time"); if (type == AUTO) for (int i = 0; i < nvalues; i++) - fprintf(fp," %s*%s",arg[5+i],arg[5+i]); + fprintf(fp," %s*%s",earg[i],earg[i]); else if (type == UPPER) for (int i = 0; i < nvalues; i++) for (int j = i+1; j < nvalues; j++) - fprintf(fp," %s*%s",arg[5+i],arg[5+j]); + fprintf(fp," %s*%s",earg[i],earg[j]); else if (type == LOWER) for (int i = 0; i < nvalues; i++) for (int j = 0; j < i-1; j++) - fprintf(fp," %s*%s",arg[5+i],arg[5+j]); + fprintf(fp," %s*%s",earg[i],earg[j]); else if (type == AUTOUPPER) for (int i = 0; i < nvalues; i++) for (int j = i; j < nvalues; j++) - fprintf(fp," %s*%s",arg[5+i],arg[5+j]); + fprintf(fp," %s*%s",earg[i],earg[j]); else if (type == AUTOLOWER) for (int i = 0; i < nvalues; i++) for (int j = 0; j < i; j++) - fprintf(fp," %s*%s",arg[5+i],arg[5+j]); + fprintf(fp," %s*%s",earg[i],earg[j]); else if (type == FULL) for (int i = 0; i < nvalues; i++) for (int j = 0; j < nvalues; j++) - fprintf(fp," %s*%s",arg[5+i],arg[5+j]); + fprintf(fp," %s*%s",earg[i],earg[j]); fprintf(fp,"\n"); } + if (ferror(fp)) + error->one(FLERR,"Error writing ave/correlate/long header: {}", utils::getsyserror()); + filepos = platform::ftell(fp); } delete[] title1; delete[] title2; + // if wildcard expansion occurred, free earg memory from expand_args() + // wait to do this until after file comment lines are printed + + if (expand) { + for (int i = 0; i < nargnew; i++) delete[] earg[i]; + memory->sfree(earg); + } + // allocate and initialize memory for calculated values and correlators - memory->create(values,nvalues,"correlator:values"); + memory->create(cvalues,nvalues,"correlator:values"); memory->create(shift,npair,numcorrelators,p,"correlator:shift"); memory->create(shift2,npair,numcorrelators,p,"correlator:shift2"); //NOT OPTMAL memory->create(correlation,npair,numcorrelators,p,"correlator:correlation"); @@ -276,10 +306,10 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg): memory->create(t,length,"correlator:t"); memory->create(f,npair,length,"correlator:f"); - for (int i=0;idestroy(values); + memory->destroy(cvalues); memory->destroy(shift); memory->destroy(shift2); memory->destroy(correlation); @@ -332,7 +355,7 @@ FixAveCorrelateLong::~FixAveCorrelateLong() memory->destroy(t); memory->destroy(f); - if (fp && me == 0) fclose(fp); + if (fp && comm->me == 0) fclose(fp); } /* ---------------------------------------------------------------------- */ @@ -350,24 +373,22 @@ void FixAveCorrelateLong::init() { // set current indices for all computes,fixes,variables - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist"); - value2index[i] = icompute; + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist"); - value2index[i] = ifix; + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for fix ave/correlate/long does not exist", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/correlate/long does not exist"); - value2index[i] = ivariable; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR,"Fix ID {} for fix ave/correlate/long does not exist", val.id); + + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/correlate/long does not exist", val.id); } } @@ -392,9 +413,6 @@ void FixAveCorrelateLong::setup(int /*vflag*/) void FixAveCorrelateLong::end_of_step() { - int i,m; - double scalar; - // skip if not step which requires doing something bigint ntimestep = update->ntimestep; @@ -406,43 +424,51 @@ void FixAveCorrelateLong::end_of_step() modify->clearstep_compute(); - for (i = 0; i < nvalues; i++) { - m = value2index[i]; - scalar = 0.0; + int i = 0; + for (auto &val : values) { + double scalar = 0.0; // invoke compute if not previously invoked - if (which[i] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[m]; + if (val.which == ArgInfo::COMPUTE) { - if (argindex[i] == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; + if (val.argindex == 0) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) { + val.val.c->compute_scalar(); + val.val.c->invoked_flag |= Compute::INVOKED_SCALAR; } - scalar = compute->scalar; + scalar = val.val.c->scalar; } else { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - scalar = compute->vector[argindex[i]-1]; + scalar = val.val.c->vector[val.argindex-1]; } - // access fix fields, guaranteed to be ready + // access fix fields, guaranteed to be ready - } else if (which[i] == ArgInfo::FIX) { - if (argindex[i] == 0) - scalar = modify->fix[m]->compute_scalar(); + } else if (val.which == ArgInfo::FIX) { + if (val.argindex == 0) + scalar = val.val.f->compute_scalar(); else - scalar = modify->fix[m]->compute_vector(argindex[i]-1); + scalar = val.val.f->compute_vector(val.argindex-1); - // evaluate equal-style variable + // evaluate equal-style or vector-style variable - } else if (which[i] == ArgInfo::VARIABLE) - scalar = input->variable->compute_equal(m); + } else if (val.which == ArgInfo::VARIABLE) { + if (val.argindex == 0) + scalar = input->variable->compute_equal(val.val.v); + else { + double *varvec; + int nvec = input->variable->compute_vector(val.val.v,&varvec); + int index = val.argindex; + if (nvec < index) scalar = 0.0; + else scalar = varvec[index-1]; + } + } - values[i] = scalar; + cvalues[i++] = scalar; } // fistindex = index in values ring of earliest time sample @@ -456,19 +482,25 @@ void FixAveCorrelateLong::end_of_step() if (ntimestep % nfreq) return; // output result to file + evaluate(); - if (fp && me == 0) { + if (fp && comm->me == 0) { + clearerr(fp); if (overwrite) platform::fseek(fp,filepos); fmt::print(fp,"# Timestep: {}\n", ntimestep); - for (unsigned int i=0;idt*nevery); - for (int j=0;jone(FLERR,"Error writing out fix ave/correlate/long data: {}", utils::getsyserror()); + fflush(fp); + if (overwrite) { bigint fileend = platform::ftell(fp); if ((fileend > 0) && (platform::ftruncate(fp,fileend))) @@ -481,20 +513,20 @@ void FixAveCorrelateLong::evaluate() { unsigned int jm=0; // First correlator - for (unsigned int j=0;j 0) { t[jm] = j; - for (int i=0;i0) { - t[jm] = j * pow((double)m, k); + t[jm] = j * powint((double)m, k); for (int i=0;intimestep <= last_accumulated_step) return; if (type == AUTO) { - for (i=0; intimestep; @@ -565,38 +597,38 @@ void FixAveCorrelateLong::add(const int i, const double w, const int k) { // Add to accumulator and, if needed, add to next correlator accumulator[i][k] += w; - if (i==0) ++naccumulator[k]; + if (i == 0) ++naccumulator[k]; if (naccumulator[k]==m) { add(i,accumulator[i][k]/m, k+1); accumulator[i][k]=0; - if (i==npair-1) naccumulator[k]=0; + if (i == npair-1) naccumulator[k]=0; } // Calculate correlation function unsigned int ind1=insertindex[k]; - if (k==0) { // First correlator is different + if (k == 0) { // First correlator is different int ind2=ind1; - for (unsigned int j=0;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2]; if (i==0) ++ncorrelation[k][j]; } --ind2; - if (ind2<0) ind2+=p; + if (ind2 < 0) ind2+=p; } } else { int ind2=ind1-dmin; for (unsigned int j=dmin;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2]; - if (i==0) ++ncorrelation[k][j]; + if (i == 0) ++ncorrelation[k][j]; } --ind2; } } - if (i==npair-1) { + if (i == npair-1) { ++insertindex[k]; if (insertindex[k]==p) insertindex[k]=0; } @@ -606,8 +638,7 @@ void FixAveCorrelateLong::add(const int i, const double w, const int k) { /* ---------------------------------------------------------------------- Add 2 scalar values to the cross-correlator k of pair i ------------------------------------------------------------------------- */ -void FixAveCorrelateLong::add(const int i, const double wA, const double wB, - const int k) { +void FixAveCorrelateLong::add(const int i, const double wA, const double wB, const int k) { if (k == numcorrelators) return; if (k > kmax) kmax=k; @@ -616,21 +647,21 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB, accumulator[i][k] += wA; accumulator2[i][k] += wB; - if (i==0) ++naccumulator[k]; - if (naccumulator[k]==m) { + if (i == 0) ++naccumulator[k]; + if (naccumulator[k] == m) { add(i,accumulator[i][k]/m, accumulator2[i][k]/m,k+1); accumulator[i][k]=0; accumulator2[i][k]=0; - if (i==npair-1) naccumulator[k]=0; + if (i == npair-1) naccumulator[k]=0; } unsigned int ind1=insertindex[k]; - if (k==0) { + if (k == 0) { int ind2=ind1; - for (unsigned int j=0;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2]; - if (i==0) ++ncorrelation[k][j]; + if (i == 0) ++ncorrelation[k][j]; } --ind2; if (ind2<0) ind2+=p; @@ -638,19 +669,19 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB, } else { int ind2=ind1-dmin; - for (unsigned int j=dmin;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2]; - if (i==0) ++ncorrelation[k][j]; + if (i == 0) ++ncorrelation[k][j]; } --ind2; } } - if (i==npair-1) { + if (i == npair-1) { ++insertindex[k]; - if (insertindex[k]==p) insertindex[k]=0; + if (insertindex[k] == p) insertindex[k]=0; } } @@ -696,20 +727,20 @@ double FixAveCorrelateLong::memory_usage() { ------------------------------------------------------------------------- */ // Save everything except t and f void FixAveCorrelateLong::write_restart(FILE *fp) { - if (me == 0) { + if (comm->me == 0) { int nsize = 3*npair*numcorrelators*p + 2*npair*numcorrelators + numcorrelators*p + 2*numcorrelators + 6; int n=0; double *list; memory->create(list,nsize,"correlator:list"); - list[n++]=npair; - list[n++]=numcorrelators; - list[n++]=p; - list[n++]=m; + list[n++] = npair; + list[n++] = numcorrelators; + list[n++] = p; + list[n++] = m; list[n++] = last_accumulated_step; - for (int i=0;i (list[n++]); + int npairin = static_cast(list[n++]); int numcorrelatorsin = static_cast (list[n++]); - int pin = static_cast (list[n++]); - int min = static_cast (list[n++]); - last_accumulated_step = static_cast (list[n++]); + int pin = static_cast(list[n++]); + int min = static_cast(list[n++]); + last_accumulated_step = static_cast(list[n++]); - if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators) - || (pin!=(int)p) || (min!=(int)m)) - error->all(FLERR,"Fix ave/correlate/long: restart and input data are different"); + if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators) || (pin!=(int)p) || (min!=(int)m)) + error->all(FLERR, "Fix ave/correlate/long: restart and input data are different"); - for (int i=0;i(list[n++]); - naccumulator[i] = static_cast (list[n++]); - insertindex[i] = static_cast (list[n++]); + naccumulator[i] = static_cast(list[n++]); + insertindex[i] = static_cast(list[n++]); } } diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.h b/src/EXTRA-FIX/fix_ave_correlate_long.h index 0c540aa727..43a2e322a3 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.h +++ b/src/EXTRA-FIX/fix_ave_correlate_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -58,18 +58,27 @@ class FixAveCorrelateLong : public Fix { int length; // Length of result arrays int kmax; // Maximum correlator attained during simulation - int me, nvalues; - int nfreq; + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + + int nvalues, nfreq; bigint nvalid, nvalid_last, last_accumulated_step; - int *which, *argindex, *value2index; - char **ids; FILE *fp; int type, startstep, overwrite; bigint filepos; int npair; // number of correlation pairs to calculate - double *values; + double *cvalues; void accumulate(); void evaluate(); diff --git a/src/EXTRA-FIX/fix_controller.cpp b/src/EXTRA-FIX/fix_controller.cpp index 71005e4427..18bc30c23d 100644 --- a/src/EXTRA-FIX/fix_controller.cpp +++ b/src/EXTRA-FIX/fix_controller.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_controller.h b/src/EXTRA-FIX/fix_controller.h index d6a97b6dc7..74ad8db5dc 100644 --- a/src/EXTRA-FIX/fix_controller.h +++ b/src/EXTRA-FIX/fix_controller.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp index 64d37a4853..45143fb665 100644 --- a/src/EXTRA-FIX/fix_drag.cpp +++ b/src/EXTRA-FIX/fix_drag.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_drag.h b/src/EXTRA-FIX/fix_drag.h index 519e3f79d3..a9c558a485 100644 --- a/src/EXTRA-FIX/fix_drag.h +++ b/src/EXTRA-FIX/fix_drag.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_electron_stopping.cpp b/src/EXTRA-FIX/fix_electron_stopping.cpp index 1417ece8a9..4a9421be6c 100644 --- a/src/EXTRA-FIX/fix_electron_stopping.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_electron_stopping.h b/src/EXTRA-FIX/fix_electron_stopping.h index 883854c1cb..ed94dcc240 100644 --- a/src/EXTRA-FIX/fix_electron_stopping.h +++ b/src/EXTRA-FIX/fix_electron_stopping.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp index 3907ee8408..2657ddc85f 100644 --- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp @@ -2,7 +2,7 @@ /* --------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.h b/src/EXTRA-FIX/fix_electron_stopping_fit.h index f6d5a279fd..d2d9f4a796 100644 --- a/src/EXTRA-FIX/fix_electron_stopping_fit.h +++ b/src/EXTRA-FIX/fix_electron_stopping_fit.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp index 0b7f58e349..0a06707fbd 100644 --- a/src/EXTRA-FIX/fix_ffl.cpp +++ b/src/EXTRA-FIX/fix_ffl.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ffl.h b/src/EXTRA-FIX/fix_ffl.h index bd29254106..5edeeaa18d 100644 --- a/src/EXTRA-FIX/fix_ffl.h +++ b/src/EXTRA-FIX/fix_ffl.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp index cd8406f810..c88969344a 100644 --- a/src/EXTRA-FIX/fix_filter_corotate.cpp +++ b/src/EXTRA-FIX/fix_filter_corotate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_filter_corotate.h b/src/EXTRA-FIX/fix_filter_corotate.h index d7853aea88..9db2e5b750 100644 --- a/src/EXTRA-FIX/fix_filter_corotate.h +++ b/src/EXTRA-FIX/fix_filter_corotate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp index 36a4788479..4a71bfa87e 100644 --- a/src/EXTRA-FIX/fix_flow_gauss.cpp +++ b/src/EXTRA-FIX/fix_flow_gauss.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_flow_gauss.h b/src/EXTRA-FIX/fix_flow_gauss.h index d8482a67b0..1f1ae63a89 100644 --- a/src/EXTRA-FIX/fix_flow_gauss.h +++ b/src/EXTRA-FIX/fix_flow_gauss.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp index ea16976e83..db043acd34 100644 --- a/src/EXTRA-FIX/fix_gld.cpp +++ b/src/EXTRA-FIX/fix_gld.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_gld.h b/src/EXTRA-FIX/fix_gld.h index 4f0a87fad3..96dde46abc 100644 --- a/src/EXTRA-FIX/fix_gld.h +++ b/src/EXTRA-FIX/fix_gld.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp index 54e9073361..c5a6c974f6 100644 --- a/src/EXTRA-FIX/fix_gle.cpp +++ b/src/EXTRA-FIX/fix_gle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_gle.h b/src/EXTRA-FIX/fix_gle.h index e29daf76e8..dade871fa5 100644 --- a/src/EXTRA-FIX/fix_gle.h +++ b/src/EXTRA-FIX/fix_gle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp index 653d3e1806..884e3b228a 100644 --- a/src/EXTRA-FIX/fix_momentum_chunk.cpp +++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_momentum_chunk.h b/src/EXTRA-FIX/fix_momentum_chunk.h index b8272f0062..e962d570ca 100644 --- a/src/EXTRA-FIX/fix_momentum_chunk.h +++ b/src/EXTRA-FIX/fix_momentum_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp index 2f629f6f1c..380964f058 100644 --- a/src/EXTRA-FIX/fix_npt_cauchy.cpp +++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_npt_cauchy.h b/src/EXTRA-FIX/fix_npt_cauchy.h index b17d039724..e7e6630208 100644 --- a/src/EXTRA-FIX/fix_npt_cauchy.h +++ b/src/EXTRA-FIX/fix_npt_cauchy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_numdiff.cpp b/src/EXTRA-FIX/fix_numdiff.cpp index 472c7288ae..dd9361f0ae 100644 --- a/src/EXTRA-FIX/fix_numdiff.cpp +++ b/src/EXTRA-FIX/fix_numdiff.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_numdiff.h b/src/EXTRA-FIX/fix_numdiff.h index 83d69406c4..6b74d96f22 100644 --- a/src/EXTRA-FIX/fix_numdiff.h +++ b/src/EXTRA-FIX/fix_numdiff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_numdiff_virial.cpp b/src/EXTRA-FIX/fix_numdiff_virial.cpp index fa854ab3b1..7336be81dc 100644 --- a/src/EXTRA-FIX/fix_numdiff_virial.cpp +++ b/src/EXTRA-FIX/fix_numdiff_virial.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_numdiff_virial.h b/src/EXTRA-FIX/fix_numdiff_virial.h index 5b50bbe5ec..7951659c2f 100644 --- a/src/EXTRA-FIX/fix_numdiff_virial.h +++ b/src/EXTRA-FIX/fix_numdiff_virial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp index fdb3e30532..7a2dc974c3 100644 --- a/src/EXTRA-FIX/fix_nvk.cpp +++ b/src/EXTRA-FIX/fix_nvk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_nvk.h b/src/EXTRA-FIX/fix_nvk.h index d970f72ee7..8cddc2eebe 100644 --- a/src/EXTRA-FIX/fix_nvk.h +++ b/src/EXTRA-FIX/fix_nvk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_oneway.cpp b/src/EXTRA-FIX/fix_oneway.cpp index 7a4a0a02e3..d514a081f1 100644 --- a/src/EXTRA-FIX/fix_oneway.cpp +++ b/src/EXTRA-FIX/fix_oneway.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_oneway.h b/src/EXTRA-FIX/fix_oneway.h index 2a4ecb37e1..43413b806f 100644 --- a/src/EXTRA-FIX/fix_oneway.h +++ b/src/EXTRA-FIX/fix_oneway.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp index c16daf9336..596bfdf667 100644 --- a/src/EXTRA-FIX/fix_pafi.cpp +++ b/src/EXTRA-FIX/fix_pafi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_pafi.h b/src/EXTRA-FIX/fix_pafi.h index 84040dd279..1ac8b00f18 100644 --- a/src/EXTRA-FIX/fix_pafi.h +++ b/src/EXTRA-FIX/fix_pafi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp index d90277819e..72a0775359 100644 --- a/src/EXTRA-FIX/fix_rhok.cpp +++ b/src/EXTRA-FIX/fix_rhok.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under diff --git a/src/EXTRA-FIX/fix_rhok.h b/src/EXTRA-FIX/fix_rhok.h index 3ddabf1ebb..dcb32e84f1 100644 --- a/src/EXTRA-FIX/fix_rhok.h +++ b/src/EXTRA-FIX/fix_rhok.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp index 47fb5a5053..e19a605e71 100644 --- a/src/EXTRA-FIX/fix_smd.cpp +++ b/src/EXTRA-FIX/fix_smd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_smd.h b/src/EXTRA-FIX/fix_smd.h index cae1319dc1..481ec80239 100644 --- a/src/EXTRA-FIX/fix_smd.h +++ b/src/EXTRA-FIX/fix_smd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp index b4ddaaeb15..46afa905b3 100644 --- a/src/EXTRA-FIX/fix_spring_rg.cpp +++ b/src/EXTRA-FIX/fix_spring_rg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_spring_rg.h b/src/EXTRA-FIX/fix_spring_rg.h index 76bd78526e..5b7e919b15 100644 --- a/src/EXTRA-FIX/fix_spring_rg.h +++ b/src/EXTRA-FIX/fix_spring_rg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_temp_csld.cpp b/src/EXTRA-FIX/fix_temp_csld.cpp index e83eca424e..cbcd2ca7df 100644 --- a/src/EXTRA-FIX/fix_temp_csld.cpp +++ b/src/EXTRA-FIX/fix_temp_csld.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_temp_csld.h b/src/EXTRA-FIX/fix_temp_csld.h index da2751fa5c..0efc01b187 100644 --- a/src/EXTRA-FIX/fix_temp_csld.h +++ b/src/EXTRA-FIX/fix_temp_csld.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_temp_csvr.cpp b/src/EXTRA-FIX/fix_temp_csvr.cpp index 0c4742018a..b908d1a4ed 100644 --- a/src/EXTRA-FIX/fix_temp_csvr.cpp +++ b/src/EXTRA-FIX/fix_temp_csvr.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_temp_csvr.h b/src/EXTRA-FIX/fix_temp_csvr.h index 6749bee872..1bfe21ea5c 100644 --- a/src/EXTRA-FIX/fix_temp_csvr.h +++ b/src/EXTRA-FIX/fix_temp_csvr.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp index 36d9b8bd05..a395e366e7 100644 --- a/src/EXTRA-FIX/fix_ti_spring.cpp +++ b/src/EXTRA-FIX/fix_ti_spring.cpp @@ -2,7 +2,7 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ti_spring.h b/src/EXTRA-FIX/fix_ti_spring.h index 990c650f94..502fa1dca1 100644 --- a/src/EXTRA-FIX/fix_ti_spring.h +++ b/src/EXTRA-FIX/fix_ti_spring.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp index e86b9d82e4..e88007a29d 100644 --- a/src/EXTRA-FIX/fix_tmd.cpp +++ b/src/EXTRA-FIX/fix_tmd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_tmd.h b/src/EXTRA-FIX/fix_tmd.h index fa3c2e6665..b2922ab030 100644 --- a/src/EXTRA-FIX/fix_tmd.h +++ b/src/EXTRA-FIX/fix_tmd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp index 5ad68edfbe..b2662ae6e3 100644 --- a/src/EXTRA-FIX/fix_ttm.cpp +++ b/src/EXTRA-FIX/fix_ttm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm.h b/src/EXTRA-FIX/fix_ttm.h index 57a3e0f2ac..f05c7a5e6a 100644 --- a/src/EXTRA-FIX/fix_ttm.h +++ b/src/EXTRA-FIX/fix_ttm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp index 59726ae63b..b1581fd419 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.cpp +++ b/src/EXTRA-FIX/fix_ttm_grid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm_grid.h b/src/EXTRA-FIX/fix_ttm_grid.h index b88b3bff7f..0418598e41 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.h +++ b/src/EXTRA-FIX/fix_ttm_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp index 1b82e5452b..65ccbda4c1 100644 --- a/src/EXTRA-FIX/fix_ttm_mod.cpp +++ b/src/EXTRA-FIX/fix_ttm_mod.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_ttm_mod.h b/src/EXTRA-FIX/fix_ttm_mod.h index d9967753fd..28c3209697 100644 --- a/src/EXTRA-FIX/fix_ttm_mod.h +++ b/src/EXTRA-FIX/fix_ttm_mod.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_viscosity.cpp b/src/EXTRA-FIX/fix_viscosity.cpp index 1d84d76124..a44050636d 100644 --- a/src/EXTRA-FIX/fix_viscosity.cpp +++ b/src/EXTRA-FIX/fix_viscosity.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_viscosity.h b/src/EXTRA-FIX/fix_viscosity.h index 9ff4ddf2de..3b73d4fce7 100644 --- a/src/EXTRA-FIX/fix_viscosity.h +++ b/src/EXTRA-FIX/fix_viscosity.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_viscous_sphere.cpp b/src/EXTRA-FIX/fix_viscous_sphere.cpp index 771b6f1c10..14bb03d1aa 100644 --- a/src/EXTRA-FIX/fix_viscous_sphere.cpp +++ b/src/EXTRA-FIX/fix_viscous_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_viscous_sphere.h b/src/EXTRA-FIX/fix_viscous_sphere.h index e95ff3f74c..2d63c0ca92 100644 --- a/src/EXTRA-FIX/fix_viscous_sphere.h +++ b/src/EXTRA-FIX/fix_viscous_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp index a6226930c4..bbddd919af 100644 --- a/src/EXTRA-FIX/fix_wall_ees.cpp +++ b/src/EXTRA-FIX/fix_wall_ees.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_ees.h b/src/EXTRA-FIX/fix_wall_ees.h index c6935605c2..6db42a0d09 100644 --- a/src/EXTRA-FIX/fix_wall_ees.h +++ b/src/EXTRA-FIX/fix_wall_ees.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp index 5f3ebfa959..7899c88473 100644 --- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp +++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.h b/src/EXTRA-FIX/fix_wall_reflect_stochastic.h index 6abe194077..dd62eb8313 100644 --- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.h +++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_region_ees.cpp b/src/EXTRA-FIX/fix_wall_region_ees.cpp index a9f6205373..f8cc6776ac 100644 --- a/src/EXTRA-FIX/fix_wall_region_ees.cpp +++ b/src/EXTRA-FIX/fix_wall_region_ees.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-FIX/fix_wall_region_ees.h b/src/EXTRA-FIX/fix_wall_region_ees.h index 75ffac174a..14cfe36786 100644 --- a/src/EXTRA-FIX/fix_wall_region_ees.h +++ b/src/EXTRA-FIX/fix_wall_region_ees.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_delta.cpp b/src/EXTRA-MOLECULE/angle_cosine_delta.cpp index e13174d70d..099f1a3c79 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_delta.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_delta.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_delta.h b/src/EXTRA-MOLECULE/angle_cosine_delta.h index f9ec915fa8..b562862da3 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_delta.h +++ b/src/EXTRA-MOLECULE/angle_cosine_delta.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp index 4a7768722f..15d0575f6d 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.h b/src/EXTRA-MOLECULE/angle_cosine_periodic.h index 542147dffe..4e584b4543 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_periodic.h +++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift.cpp b/src/EXTRA-MOLECULE/angle_cosine_shift.cpp index 1829537165..ce9b4c4133 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_shift.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_shift.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift.h b/src/EXTRA-MOLECULE/angle_cosine_shift.h index f52c532bba..fbf6437431 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_shift.h +++ b/src/EXTRA-MOLECULE/angle_cosine_shift.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp index 43ecc3c692..a411ea3199 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h index f372d9bc30..c8a99ecdc3 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h +++ b/src/EXTRA-MOLECULE/angle_cosine_shift_exp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_fourier.cpp b/src/EXTRA-MOLECULE/angle_fourier.cpp index a1248d41db..49b8bdb698 100644 --- a/src/EXTRA-MOLECULE/angle_fourier.cpp +++ b/src/EXTRA-MOLECULE/angle_fourier.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_fourier.h b/src/EXTRA-MOLECULE/angle_fourier.h index 84859fc216..104a5984a6 100644 --- a/src/EXTRA-MOLECULE/angle_fourier.h +++ b/src/EXTRA-MOLECULE/angle_fourier.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp index 4f76c68281..931b7c1f8f 100644 --- a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp +++ b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.h b/src/EXTRA-MOLECULE/angle_fourier_simple.h index d66f32f13f..49fae85d79 100644 --- a/src/EXTRA-MOLECULE/angle_fourier_simple.h +++ b/src/EXTRA-MOLECULE/angle_fourier_simple.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp index 54c2aa1880..a474195af5 100644 --- a/src/EXTRA-MOLECULE/angle_gaussian.cpp +++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_gaussian.h b/src/EXTRA-MOLECULE/angle_gaussian.h index 367a810cf2..305565b032 100644 --- a/src/EXTRA-MOLECULE/angle_gaussian.h +++ b/src/EXTRA-MOLECULE/angle_gaussian.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_quartic.cpp b/src/EXTRA-MOLECULE/angle_quartic.cpp index f88c628fb1..f28e209a77 100644 --- a/src/EXTRA-MOLECULE/angle_quartic.cpp +++ b/src/EXTRA-MOLECULE/angle_quartic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/angle_quartic.h b/src/EXTRA-MOLECULE/angle_quartic.h index 1253ec2f0f..3f0396f27b 100644 --- a/src/EXTRA-MOLECULE/angle_quartic.h +++ b/src/EXTRA-MOLECULE/angle_quartic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.cpp b/src/EXTRA-MOLECULE/bond_fene_nm.cpp index 291c9bc465..5451479881 100644 --- a/src/EXTRA-MOLECULE/bond_fene_nm.cpp +++ b/src/EXTRA-MOLECULE/bond_fene_nm.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_fene_nm.h b/src/EXTRA-MOLECULE/bond_fene_nm.h index d68c937aa8..07da20e425 100644 --- a/src/EXTRA-MOLECULE/bond_fene_nm.h +++ b/src/EXTRA-MOLECULE/bond_fene_nm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp index 76637dbd88..655a5e557f 100644 --- a/src/EXTRA-MOLECULE/bond_gaussian.cpp +++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_gaussian.h b/src/EXTRA-MOLECULE/bond_gaussian.h index 17ae23fb5f..7af6f1f4d9 100644 --- a/src/EXTRA-MOLECULE/bond_gaussian.h +++ b/src/EXTRA-MOLECULE/bond_gaussian.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp index da6046f23f..2f8bfbaa08 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h index 0b7d0ab6b8..2df13cee27 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp index f6420b0c4a..fedcb95ee8 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h index 74d97143f7..752ac010d9 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.cpp b/src/EXTRA-MOLECULE/bond_nonlinear.cpp index e1cac4743f..873c54e917 100644 --- a/src/EXTRA-MOLECULE/bond_nonlinear.cpp +++ b/src/EXTRA-MOLECULE/bond_nonlinear.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.h b/src/EXTRA-MOLECULE/bond_nonlinear.h index ae2f6b6c6c..3023add89d 100644 --- a/src/EXTRA-MOLECULE/bond_nonlinear.h +++ b/src/EXTRA-MOLECULE/bond_nonlinear.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp index 419cfe5d3f..7165cde1fd 100644 --- a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp +++ b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h index f45eefdceb..06387d7ef6 100644 --- a/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h +++ b/src/EXTRA-MOLECULE/dihedral_cosine_shift_exp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp index afc309ee17..f9b4a0d13e 100644 --- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp +++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.h b/src/EXTRA-MOLECULE/dihedral_fourier.h index 18116af25c..558879a543 100644 --- a/src/EXTRA-MOLECULE/dihedral_fourier.h +++ b/src/EXTRA-MOLECULE/dihedral_fourier.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_helix.cpp b/src/EXTRA-MOLECULE/dihedral_helix.cpp index 4bbf8edcf4..059bef74a4 100644 --- a/src/EXTRA-MOLECULE/dihedral_helix.cpp +++ b/src/EXTRA-MOLECULE/dihedral_helix.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_helix.h b/src/EXTRA-MOLECULE/dihedral_helix.h index 966696a427..436895c5c3 100644 --- a/src/EXTRA-MOLECULE/dihedral_helix.h +++ b/src/EXTRA-MOLECULE/dihedral_helix.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp index 9e3caa1393..8e4d1033fe 100644 --- a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp +++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.h b/src/EXTRA-MOLECULE/dihedral_nharmonic.h index 28dd2e084e..738e98f072 100644 --- a/src/EXTRA-MOLECULE/dihedral_nharmonic.h +++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_quadratic.cpp b/src/EXTRA-MOLECULE/dihedral_quadratic.cpp index 9b1ae5f9cb..cbe9e3e3a2 100644 --- a/src/EXTRA-MOLECULE/dihedral_quadratic.cpp +++ b/src/EXTRA-MOLECULE/dihedral_quadratic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_quadratic.h b/src/EXTRA-MOLECULE/dihedral_quadratic.h index 7ea7839c1f..90d8c3be6e 100644 --- a/src/EXTRA-MOLECULE/dihedral_quadratic.h +++ b/src/EXTRA-MOLECULE/dihedral_quadratic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_spherical.cpp b/src/EXTRA-MOLECULE/dihedral_spherical.cpp index 9918e92101..c577565792 100644 --- a/src/EXTRA-MOLECULE/dihedral_spherical.cpp +++ b/src/EXTRA-MOLECULE/dihedral_spherical.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_spherical.h b/src/EXTRA-MOLECULE/dihedral_spherical.h index 993f12ceb3..3e86933443 100644 --- a/src/EXTRA-MOLECULE/dihedral_spherical.h +++ b/src/EXTRA-MOLECULE/dihedral_spherical.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp index 4830516b1d..5a75cb5e34 100644 --- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp +++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.h b/src/EXTRA-MOLECULE/dihedral_table_cut.h index 5bdf0a6922..c53eee1e6c 100644 --- a/src/EXTRA-MOLECULE/dihedral_table_cut.h +++ b/src/EXTRA-MOLECULE/dihedral_table_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_cossq.cpp b/src/EXTRA-MOLECULE/improper_cossq.cpp index ea5bd1b43e..d08c2afebe 100644 --- a/src/EXTRA-MOLECULE/improper_cossq.cpp +++ b/src/EXTRA-MOLECULE/improper_cossq.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_cossq.h b/src/EXTRA-MOLECULE/improper_cossq.h index 854aa3ed05..cc7e94ca5c 100644 --- a/src/EXTRA-MOLECULE/improper_cossq.h +++ b/src/EXTRA-MOLECULE/improper_cossq.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_distance.cpp b/src/EXTRA-MOLECULE/improper_distance.cpp index 189440e318..b16e2cc674 100644 --- a/src/EXTRA-MOLECULE/improper_distance.cpp +++ b/src/EXTRA-MOLECULE/improper_distance.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_distance.h b/src/EXTRA-MOLECULE/improper_distance.h index d814405906..b0bfaea6e6 100644 --- a/src/EXTRA-MOLECULE/improper_distance.h +++ b/src/EXTRA-MOLECULE/improper_distance.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_fourier.cpp b/src/EXTRA-MOLECULE/improper_fourier.cpp index 56200fec8c..58f8677fd6 100644 --- a/src/EXTRA-MOLECULE/improper_fourier.cpp +++ b/src/EXTRA-MOLECULE/improper_fourier.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_fourier.h b/src/EXTRA-MOLECULE/improper_fourier.h index f420c534a2..96354b6818 100644 --- a/src/EXTRA-MOLECULE/improper_fourier.h +++ b/src/EXTRA-MOLECULE/improper_fourier.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_ring.cpp b/src/EXTRA-MOLECULE/improper_ring.cpp index 36de27804b..ce3f16a696 100644 --- a/src/EXTRA-MOLECULE/improper_ring.cpp +++ b/src/EXTRA-MOLECULE/improper_ring.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-MOLECULE/improper_ring.h b/src/EXTRA-MOLECULE/improper_ring.h index 3afb5a8d98..db8a681f75 100644 --- a/src/EXTRA-MOLECULE/improper_ring.h +++ b/src/EXTRA-MOLECULE/improper_ring.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_beck.cpp b/src/EXTRA-PAIR/pair_beck.cpp index 07c40c2ff0..1fdaf4bf73 100644 --- a/src/EXTRA-PAIR/pair_beck.cpp +++ b/src/EXTRA-PAIR/pair_beck.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_beck.h b/src/EXTRA-PAIR/pair_beck.h index cca5f53cde..46d8397821 100644 --- a/src/EXTRA-PAIR/pair_beck.h +++ b/src/EXTRA-PAIR/pair_beck.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp index 84bfed6908..c1be749d7b 100644 --- a/src/EXTRA-PAIR/pair_born_coul_dsf.cpp +++ b/src/EXTRA-PAIR/pair_born_coul_dsf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_born_coul_dsf.h b/src/EXTRA-PAIR/pair_born_coul_dsf.h index 8a271dffbc..1215ae011e 100644 --- a/src/EXTRA-PAIR/pair_born_coul_dsf.h +++ b/src/EXTRA-PAIR/pair_born_coul_dsf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_born_coul_wolf.cpp b/src/EXTRA-PAIR/pair_born_coul_wolf.cpp index 54eaed1dc2..e3ebe884e2 100644 --- a/src/EXTRA-PAIR/pair_born_coul_wolf.cpp +++ b/src/EXTRA-PAIR/pair_born_coul_wolf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_born_coul_wolf.h b/src/EXTRA-PAIR/pair_born_coul_wolf.h index 6a1a3e52f3..629a9a6e86 100644 --- a/src/EXTRA-PAIR/pair_born_coul_wolf.h +++ b/src/EXTRA-PAIR/pair_born_coul_wolf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_buck_mdf.cpp b/src/EXTRA-PAIR/pair_buck_mdf.cpp index cea3399ef1..30485ec71d 100644 --- a/src/EXTRA-PAIR/pair_buck_mdf.cpp +++ b/src/EXTRA-PAIR/pair_buck_mdf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_buck_mdf.h b/src/EXTRA-PAIR/pair_buck_mdf.h index 6eddb8c0c3..431a3ae399 100644 --- a/src/EXTRA-PAIR/pair_buck_mdf.h +++ b/src/EXTRA-PAIR/pair_buck_mdf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_cosine_squared.cpp b/src/EXTRA-PAIR/pair_cosine_squared.cpp index 1e61142c0b..fafe0400d5 100644 --- a/src/EXTRA-PAIR/pair_cosine_squared.cpp +++ b/src/EXTRA-PAIR/pair_cosine_squared.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_cosine_squared.h b/src/EXTRA-PAIR/pair_cosine_squared.h index 0ae26817bb..65fff657ef 100644 --- a/src/EXTRA-PAIR/pair_cosine_squared.h +++ b/src/EXTRA-PAIR/pair_cosine_squared.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_cut_global.cpp b/src/EXTRA-PAIR/pair_coul_cut_global.cpp index 48f726c062..e724a48959 100644 --- a/src/EXTRA-PAIR/pair_coul_cut_global.cpp +++ b/src/EXTRA-PAIR/pair_coul_cut_global.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_cut_global.h b/src/EXTRA-PAIR/pair_coul_cut_global.h index d35f7a2c2e..85ccc827dc 100644 --- a/src/EXTRA-PAIR/pair_coul_cut_global.h +++ b/src/EXTRA-PAIR/pair_coul_cut_global.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_diel.cpp b/src/EXTRA-PAIR/pair_coul_diel.cpp index fb110eed84..9d7904ba07 100644 --- a/src/EXTRA-PAIR/pair_coul_diel.cpp +++ b/src/EXTRA-PAIR/pair_coul_diel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_diel.h b/src/EXTRA-PAIR/pair_coul_diel.h index a7dbe6a6d7..5b061b38ec 100644 --- a/src/EXTRA-PAIR/pair_coul_diel.h +++ b/src/EXTRA-PAIR/pair_coul_diel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_exclude.cpp b/src/EXTRA-PAIR/pair_coul_exclude.cpp index efd612d1d6..8781f6abf0 100644 --- a/src/EXTRA-PAIR/pair_coul_exclude.cpp +++ b/src/EXTRA-PAIR/pair_coul_exclude.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_exclude.h b/src/EXTRA-PAIR/pair_coul_exclude.h index 5d7db1edb0..269748beaf 100644 --- a/src/EXTRA-PAIR/pair_coul_exclude.h +++ b/src/EXTRA-PAIR/pair_coul_exclude.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_slater_cut.cpp b/src/EXTRA-PAIR/pair_coul_slater_cut.cpp index eca5d5dd63..4b12e65e3f 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_cut.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_slater_cut.h b/src/EXTRA-PAIR/pair_coul_slater_cut.h index b8aaa41e03..015dd5ee33 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_cut.h +++ b/src/EXTRA-PAIR/pair_coul_slater_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp index 6662ae3721..4109309345 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h index 7650ce5a92..ef1742ece1 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.h +++ b/src/EXTRA-PAIR/pair_coul_slater_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index ab68b5c729..efd8c5e9af 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_e3b.h b/src/EXTRA-PAIR/pair_e3b.h index e887919ba6..c61bb10798 100644 --- a/src/EXTRA-PAIR/pair_e3b.h +++ b/src/EXTRA-PAIR/pair_e3b.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_gauss.cpp b/src/EXTRA-PAIR/pair_gauss.cpp index 70b01dbbc0..1c2bb5f0d6 100644 --- a/src/EXTRA-PAIR/pair_gauss.cpp +++ b/src/EXTRA-PAIR/pair_gauss.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_gauss.h b/src/EXTRA-PAIR/pair_gauss.h index a20e810aa6..9bb69f14e2 100644 --- a/src/EXTRA-PAIR/pair_gauss.h +++ b/src/EXTRA-PAIR/pair_gauss.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_gauss_cut.cpp b/src/EXTRA-PAIR/pair_gauss_cut.cpp index 99d3675f7b..7e445d728e 100644 --- a/src/EXTRA-PAIR/pair_gauss_cut.cpp +++ b/src/EXTRA-PAIR/pair_gauss_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_gauss_cut.h b/src/EXTRA-PAIR/pair_gauss_cut.h index a485c2637f..c3ed3cbbbf 100644 --- a/src/EXTRA-PAIR/pair_gauss_cut.h +++ b/src/EXTRA-PAIR/pair_gauss_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_harmonic_cut.cpp b/src/EXTRA-PAIR/pair_harmonic_cut.cpp index 0cd9261aee..84e15b54bb 100644 --- a/src/EXTRA-PAIR/pair_harmonic_cut.cpp +++ b/src/EXTRA-PAIR/pair_harmonic_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_harmonic_cut.h b/src/EXTRA-PAIR/pair_harmonic_cut.h index f044faedd0..a8d368cc8c 100644 --- a/src/EXTRA-PAIR/pair_harmonic_cut.h +++ b/src/EXTRA-PAIR/pair_harmonic_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lennard_mdf.cpp b/src/EXTRA-PAIR/pair_lennard_mdf.cpp index 87f89c6780..b97f0ba342 100644 --- a/src/EXTRA-PAIR/pair_lennard_mdf.cpp +++ b/src/EXTRA-PAIR/pair_lennard_mdf.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lennard_mdf.h b/src/EXTRA-PAIR/pair_lennard_mdf.h index 9453def779..1d7e25da3a 100644 --- a/src/EXTRA-PAIR/pair_lennard_mdf.h +++ b/src/EXTRA-PAIR/pair_lennard_mdf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp index 4b7c2912b0..1cc94e7827 100644 --- a/src/EXTRA-PAIR/pair_lj96_cut.cpp +++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj96_cut.h b/src/EXTRA-PAIR/pair_lj96_cut.h index 243e94bfed..658dbff35f 100644 --- a/src/EXTRA-PAIR/pair_lj96_cut.h +++ b/src/EXTRA-PAIR/pair_lj96_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cubic.cpp b/src/EXTRA-PAIR/pair_lj_cubic.cpp index 31f1d71550..e5d45786ac 100644 --- a/src/EXTRA-PAIR/pair_lj_cubic.cpp +++ b/src/EXTRA-PAIR/pair_lj_cubic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cubic.h b/src/EXTRA-PAIR/pair_lj_cubic.h index b1f6028589..9f0603ff6c 100644 --- a/src/EXTRA-PAIR/pair_lj_cubic.h +++ b/src/EXTRA-PAIR/pair_lj_cubic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cubic_const.h b/src/EXTRA-PAIR/pair_lj_cubic_const.h index ce3e578ebc..869fc84116 100644 --- a/src/EXTRA-PAIR/pair_lj_cubic_const.h +++ b/src/EXTRA-PAIR/pair_lj_cubic_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp index 1c25b4b9c0..84bb909d41 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h index 1845f0d5eb..72301f593e 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_debye.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp index 9782844c26..49e1468af1 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h index 642d32f58a..14ac28097a 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp index aa0875f11c..20f38891ad 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h index 115d171f27..0fec0470dc 100644 --- a/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h +++ b/src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp index 3841b50d45..28b1ff5ea6 100644 --- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp +++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.h b/src/EXTRA-PAIR/pair_lj_expand_coul_long.h index 7f8db4570c..567d9bc72b 100644 --- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.h +++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_gromacs.cpp b/src/EXTRA-PAIR/pair_lj_gromacs.cpp index c5b23d24d9..4f728b2fbb 100644 --- a/src/EXTRA-PAIR/pair_lj_gromacs.cpp +++ b/src/EXTRA-PAIR/pair_lj_gromacs.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_gromacs.h b/src/EXTRA-PAIR/pair_lj_gromacs.h index 3a5b92788e..f210c8c145 100644 --- a/src/EXTRA-PAIR/pair_lj_gromacs.h +++ b/src/EXTRA-PAIR/pair_lj_gromacs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp index 71911169cf..e20af2b81f 100644 --- a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h index d6c002861b..5f2d4dd814 100644 --- a/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h +++ b/src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_mdf.cpp b/src/EXTRA-PAIR/pair_lj_mdf.cpp index eb435e3c65..091c49152c 100644 --- a/src/EXTRA-PAIR/pair_lj_mdf.cpp +++ b/src/EXTRA-PAIR/pair_lj_mdf.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_mdf.h b/src/EXTRA-PAIR/pair_lj_mdf.h index dbf35292a7..f723fe0875 100644 --- a/src/EXTRA-PAIR/pair_lj_mdf.h +++ b/src/EXTRA-PAIR/pair_lj_mdf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp index 88621fe54a..85d0a04bf9 100644 --- a/src/EXTRA-PAIR/pair_lj_relres.cpp +++ b/src/EXTRA-PAIR/pair_lj_relres.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_relres.h b/src/EXTRA-PAIR/pair_lj_relres.h index 9851b13ae6..572e42b032 100644 --- a/src/EXTRA-PAIR/pair_lj_relres.h +++ b/src/EXTRA-PAIR/pair_lj_relres.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_smooth.cpp b/src/EXTRA-PAIR/pair_lj_smooth.cpp index 5346a39e62..5092951dd3 100644 --- a/src/EXTRA-PAIR/pair_lj_smooth.cpp +++ b/src/EXTRA-PAIR/pair_lj_smooth.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_smooth.h b/src/EXTRA-PAIR/pair_lj_smooth.h index 0212ef812c..fde28a4179 100644 --- a/src/EXTRA-PAIR/pair_lj_smooth.h +++ b/src/EXTRA-PAIR/pair_lj_smooth.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp index 7454a2f90c..a1b847340f 100644 --- a/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp +++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_lj_smooth_linear.h b/src/EXTRA-PAIR/pair_lj_smooth_linear.h index 6948933496..b1e039e7b6 100644 --- a/src/EXTRA-PAIR/pair_lj_smooth_linear.h +++ b/src/EXTRA-PAIR/pair_lj_smooth_linear.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp index 8556bacb30..01e0104ae4 100644 --- a/src/EXTRA-PAIR/pair_mie_cut.cpp +++ b/src/EXTRA-PAIR/pair_mie_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_mie_cut.h b/src/EXTRA-PAIR/pair_mie_cut.h index 68a712d738..39ea15d99b 100644 --- a/src/EXTRA-PAIR/pair_mie_cut.h +++ b/src/EXTRA-PAIR/pair_mie_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp index d8b6e04d11..e6b03d623d 100644 --- a/src/EXTRA-PAIR/pair_momb.cpp +++ b/src/EXTRA-PAIR/pair_momb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_momb.h b/src/EXTRA-PAIR/pair_momb.h index 0f6d535f6d..3a87b0a636 100644 --- a/src/EXTRA-PAIR/pair_momb.h +++ b/src/EXTRA-PAIR/pair_momb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp b/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp index 59949a7aed..2cbcf29a66 100644 --- a/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp +++ b/src/EXTRA-PAIR/pair_morse_smooth_linear.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_morse_smooth_linear.h b/src/EXTRA-PAIR/pair_morse_smooth_linear.h index b2c10f0e18..22bc2ddf96 100644 --- a/src/EXTRA-PAIR/pair_morse_smooth_linear.h +++ b/src/EXTRA-PAIR/pair_morse_smooth_linear.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut.cpp index 66762869ea..9a39c091b9 100644 --- a/src/EXTRA-PAIR/pair_nm_cut.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut.h b/src/EXTRA-PAIR/pair_nm_cut.h index 14078a81a4..ab91747252 100644 --- a/src/EXTRA-PAIR/pair_nm_cut.h +++ b/src/EXTRA-PAIR/pair_nm_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp index d9cfbf1525..569fba970f 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h index 9ae33df593..ff51920c63 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp index 66f4e53ab2..464e647227 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_long.h b/src/EXTRA-PAIR/pair_nm_cut_coul_long.h index f9b7a434ba..1e1d61ff90 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_coul_long.h +++ b/src/EXTRA-PAIR/pair_nm_cut_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_split.cpp b/src/EXTRA-PAIR/pair_nm_cut_split.cpp index 45323b931c..183420972c 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_split.cpp +++ b/src/EXTRA-PAIR/pair_nm_cut_split.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_nm_cut_split.h b/src/EXTRA-PAIR/pair_nm_cut_split.h index 4f548a5118..b2615b22b1 100644 --- a/src/EXTRA-PAIR/pair_nm_cut_split.h +++ b/src/EXTRA-PAIR/pair_nm_cut_split.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_ufm.cpp b/src/EXTRA-PAIR/pair_ufm.cpp index c2f7e25227..e45b0814b3 100644 --- a/src/EXTRA-PAIR/pair_ufm.cpp +++ b/src/EXTRA-PAIR/pair_ufm.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_ufm.h b/src/EXTRA-PAIR/pair_ufm.h index 24f9c9dd2f..e22700e06a 100644 --- a/src/EXTRA-PAIR/pair_ufm.h +++ b/src/EXTRA-PAIR/pair_ufm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_wf_cut.cpp b/src/EXTRA-PAIR/pair_wf_cut.cpp index 3bfe46921f..d572521d90 100644 --- a/src/EXTRA-PAIR/pair_wf_cut.cpp +++ b/src/EXTRA-PAIR/pair_wf_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/EXTRA-PAIR/pair_wf_cut.h b/src/EXTRA-PAIR/pair_wf_cut.h index 80059ab1d9..c09a5b67de 100644 --- a/src/EXTRA-PAIR/pair_wf_cut.h +++ b/src/EXTRA-PAIR/pair_wf_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/compute_fep.cpp b/src/FEP/compute_fep.cpp index 7a813018ad..bb11a64f54 100644 --- a/src/FEP/compute_fep.cpp +++ b/src/FEP/compute_fep.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/compute_fep.h b/src/FEP/compute_fep.h index c586dae341..ef25cb2ccb 100644 --- a/src/FEP/compute_fep.h +++ b/src/FEP/compute_fep.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/compute_fep_ta.cpp b/src/FEP/compute_fep_ta.cpp index 9ab848f6db..9782835945 100644 --- a/src/FEP/compute_fep_ta.cpp +++ b/src/FEP/compute_fep_ta.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/compute_fep_ta.h b/src/FEP/compute_fep_ta.h index ccbabc6295..5b5891660e 100644 --- a/src/FEP/compute_fep_ta.h +++ b/src/FEP/compute_fep_ta.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index 7d2831e179..2d2409d27f 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/fix_adapt_fep.h b/src/FEP/fix_adapt_fep.h index 86b6a93733..a93349a780 100644 --- a/src/FEP/fix_adapt_fep.h +++ b/src/FEP/fix_adapt_fep.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_coul_cut_soft.cpp b/src/FEP/pair_coul_cut_soft.cpp index 493ddbf3e8..df4d19fc41 100644 --- a/src/FEP/pair_coul_cut_soft.cpp +++ b/src/FEP/pair_coul_cut_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_coul_cut_soft.h b/src/FEP/pair_coul_cut_soft.h index e327074f21..1454e70d61 100644 --- a/src/FEP/pair_coul_cut_soft.h +++ b/src/FEP/pair_coul_cut_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_coul_long_soft.cpp b/src/FEP/pair_coul_long_soft.cpp index 03a0fbcbb6..1607f44b3d 100644 --- a/src/FEP/pair_coul_long_soft.cpp +++ b/src/FEP/pair_coul_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_coul_long_soft.h b/src/FEP/pair_coul_long_soft.h index c5469148ad..e81bfa1fce 100644 --- a/src/FEP/pair_coul_long_soft.h +++ b/src/FEP/pair_coul_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp index 63e7be5490..bd37b88b38 100644 --- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.h b/src/FEP/pair_lj_charmm_coul_long_soft.h index e1fab23fbf..90424d4b2d 100644 --- a/src/FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/FEP/pair_lj_charmm_coul_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_coul_cut_soft.cpp b/src/FEP/pair_lj_class2_coul_cut_soft.cpp index 2854062641..5dc8141190 100644 --- a/src/FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/FEP/pair_lj_class2_coul_cut_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_coul_cut_soft.h b/src/FEP/pair_lj_class2_coul_cut_soft.h index db8b76d443..79b372a99d 100644 --- a/src/FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/FEP/pair_lj_class2_coul_cut_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_coul_long_soft.cpp b/src/FEP/pair_lj_class2_coul_long_soft.cpp index db01dedea6..40aea52436 100644 --- a/src/FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/FEP/pair_lj_class2_coul_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_coul_long_soft.h b/src/FEP/pair_lj_class2_coul_long_soft.h index f125d02f27..a40b1c33af 100644 --- a/src/FEP/pair_lj_class2_coul_long_soft.h +++ b/src/FEP/pair_lj_class2_coul_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_soft.cpp b/src/FEP/pair_lj_class2_soft.cpp index e43c02a50d..79d2f19da6 100644 --- a/src/FEP/pair_lj_class2_soft.cpp +++ b/src/FEP/pair_lj_class2_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_class2_soft.h b/src/FEP/pair_lj_class2_soft.h index 75fff9107a..df0207f52a 100644 --- a/src/FEP/pair_lj_class2_soft.h +++ b/src/FEP/pair_lj_class2_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.cpp b/src/FEP/pair_lj_cut_coul_cut_soft.cpp index b6b9063d0f..1405a18cf1 100644 --- a/src/FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/FEP/pair_lj_cut_coul_cut_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_coul_cut_soft.h b/src/FEP/pair_lj_cut_coul_cut_soft.h index 0e621faf29..c04c018d81 100644 --- a/src/FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/FEP/pair_lj_cut_coul_cut_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp index 8090562c3e..458d4c3566 100644 --- a/src/FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_coul_long_soft.h b/src/FEP/pair_lj_cut_coul_long_soft.h index cc5c39dabe..cc070e2ead 100644 --- a/src/FEP/pair_lj_cut_coul_long_soft.h +++ b/src/FEP/pair_lj_cut_coul_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp index 2f2b29af86..95c88132a0 100644 --- a/src/FEP/pair_lj_cut_soft.cpp +++ b/src/FEP/pair_lj_cut_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_soft.h b/src/FEP/pair_lj_cut_soft.h index 77e4fc09a2..b37774146e 100644 --- a/src/FEP/pair_lj_cut_soft.h +++ b/src/FEP/pair_lj_cut_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index 3cd374b1e4..bced5c17cc 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -20,8 +20,6 @@ #include "pair_lj_cut_tip4p_long_soft.h" -#include -#include #include "angle.h" #include "atom.h" #include "bond.h" @@ -33,6 +31,8 @@ #include "memory.h" #include "error.h" +#include +#include using namespace LAMMPS_NS; @@ -460,9 +460,17 @@ void PairLJCutTIP4PLongSoft::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.h b/src/FEP/pair_lj_cut_tip4p_long_soft.h index 47e6fc5959..3d54376a20 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_morse_soft.cpp b/src/FEP/pair_morse_soft.cpp index 56c63d758d..d9be7e136d 100644 --- a/src/FEP/pair_morse_soft.cpp +++ b/src/FEP/pair_morse_soft.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_morse_soft.h b/src/FEP/pair_morse_soft.h index b471938231..0c12fbafde 100644 --- a/src/FEP/pair_morse_soft.h +++ b/src/FEP/pair_morse_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 5a04e29a5a..4c357b32e0 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -20,8 +20,6 @@ #include "pair_tip4p_long_soft.h" -#include -#include #include "angle.h" #include "atom.h" #include "bond.h" @@ -33,6 +31,8 @@ #include "memory.h" #include "error.h" +#include +#include using namespace LAMMPS_NS; @@ -417,9 +417,17 @@ void PairTIP4PLongSoft::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/FEP/pair_tip4p_long_soft.h b/src/FEP/pair_tip4p_long_soft.h index 06916d00f1..af30d77b05 100644 --- a/src/FEP/pair_tip4p_long_soft.h +++ b/src/FEP/pair_tip4p_long_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 0de2ab51f8..b3d387d845 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -136,7 +136,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : double binsize = 0.0; char *opencl_args = nullptr; int block_pair = -1; - int pair_only_flag = 0; int ocl_platform = -1; char *device_type_flags = nullptr; @@ -194,7 +193,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"pair/only") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); - pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); + lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"ocl_args") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command"); @@ -224,16 +223,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : if (force->newton_pair == 1 && _particle_split < 1) error->all(FLERR,"Cannot use newton pair on for split less than 1 for now"); - if (pair_only_flag) { - lmp->suffixp = lmp->suffix; - lmp->suffix = nullptr; - } else { - if (lmp->suffixp) { - lmp->suffix = lmp->suffixp; - lmp->suffixp = nullptr; - } - } - // pass params to GPU library // change binsize default (0.0) to -1.0 used by GPU lib diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index 9df789f6e5..4e5bc38f1e 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp index 53999fe52c..9d4fbcc668 100644 --- a/src/GPU/fix_nh_gpu.cpp +++ b/src/GPU/fix_nh_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h index b7d61ca1e1..f3e35a2e61 100644 --- a/src/GPU/fix_nh_gpu.h +++ b/src/GPU/fix_nh_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp index 94907678e8..8f2d04d5ed 100644 --- a/src/GPU/fix_npt_gpu.cpp +++ b/src/GPU/fix_npt_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index aa35396422..805c90e5a7 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp index 1112641837..06d1d7a7ca 100644 --- a/src/GPU/fix_nve_asphere_gpu.cpp +++ b/src/GPU/fix_nve_asphere_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index f8ea6b3a5b..3d38d31303 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp index 9392953398..19d6f572a2 100644 --- a/src/GPU/fix_nve_gpu.cpp +++ b/src/GPU/fix_nve_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index f41f4f3dd6..f6136f1fd5 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp index c1d23090d5..6b1254e8da 100644 --- a/src/GPU/fix_nvt_gpu.cpp +++ b/src/GPU/fix_nvt_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index 96cca54148..1a2817493d 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 1ed9e8c45b..662bfb7b84 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 1c95becba7..3c21a99105 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index b7ca8b2524..97587fdb7a 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 5b414a5b07..61618ede71 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index 443cfb7439..bd9ee6be4e 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 1cafc55213..ba950aca44 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index 09934474f3..013aad6d3a 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 4493ec18cc..214a9575be 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index df45f9be24..cb11d0f35b 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 16dbd93812..02a671adc9 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index 6e35a8aec0..650c9d8afc 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 3ff08858bb..905278cdb7 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index 1e7760a57e..33a53effe8 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index c972fbfc78..125ffbfbbd 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index d55d336802..3394c15bfd 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 6de1e8480b..a0bb455ad2 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index c52fb95797..da3d54f023 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index da07af8eff..d6dcdf30bc 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 9241575abf..ce36cceee8 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index a21094dd80..c0e85907bb 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index ebe5b08670..08ed4cbe4d 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 188b0c85a9..d48ee1cb7b 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index 992c16095f..f67b847a21 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 4b070f2b6e..ed9781c016 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index d587d82ba2..9ed9144e7d 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index d6453c6160..a4837ed8cb 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index a7ddcf9254..17dc9ec336 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index f4a12d051a..0e1a80a8a7 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index 71180d61ab..338e00412d 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index fefc2c768d..d8ce12ea85 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index b0eb0e83b1..cd73e3daf6 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index ffc05cc0d0..79fd3f1345 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index 02819f35df..80e1ceb6f5 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index c949c9a9aa..49dacf3f1e 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index ff05dc740a..472600f07a 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 65fc0fcdfb..71e41eb53e 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index a0c562753a..1067854487 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index ed8ce0c78b..ff234cfa60 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index 9f7952406b..052c9c1f4a 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 1ef3a0a3a8..17af6cfb22 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index cf7a165e4a..8cf99ad6b2 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 3843616445..17b9e9a650 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index 76f14f6e9d..a8be57405d 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 1d954bb66d..5f12b1eaf4 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 84defb9200..89d21b9046 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index c0dc11f403..5b1dd47340 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index 5f83dcb972..9e93c2096e 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index 7f15ad1c48..d894d6acf1 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index eaaeb9392d..64a1792de9 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 9f0cac9f98..997922aa25 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index 7eeb7dfd84..4101050560 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 5efad208c0..c27abfd75f 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index ffb168a877..8d80edbfd3 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 73ad42f5a5..7d7edb773d 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index f7016d078e..37581a9ac3 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 1f8c5a251d..4a1316a00a 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index 26489b9f05..e29d16aa31 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 600afe2d5c..7bae62ff02 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index c04cbb22cb..648c0c7bbf 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 819245ca0b..9c598a7572 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index 87428b17be..277ffe2367 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 144777e4b6..90c8b556dc 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index 8c6af561a2..a49c870ff0 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 79b6dff9f5..b195ed9d74 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index 6d16a7b7ac..72f8605e50 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 0225127f29..c1aaa6323a 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index afcc4620ef..a0ae841fbe 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 2c47b76418..cac0582138 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index 5fb980c3d8..7ef61f4d4a 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 6db936447f..3215715fad 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index c11440b7ab..8851f52daf 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index c629a5f3bb..422990e1cb 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index d8d0d8cf12..09061b0ff9 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 938aeaea3f..0357732106 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -150,11 +150,9 @@ void PairLJCutTIP4PLongGPU::init_style() if (atom->map_style == Atom::MAP_HASH) error->all(FLERR, - "GPU-accelerated lj/cut/tip4p/long currently" - " requires 'array' style atom map (atom_modify map array)"); + "GPU-accelerated pair style lj/cut/tip4p/long currently" + " requires an 'array' style atom map (atom_modify map array)"); - //PairLJCutCoulLong::init_style(); - // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; double cut; for (int i = 1; i <= atom->ntypes; i++) { @@ -188,12 +186,11 @@ void PairLJCutTIP4PLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; double cut_coulplus = cut_coul + qdist + blen; double cut_coulsqplus = cut_coulplus * cut_coulplus; - if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; } - if (comm->cutghostuser < cell_size) { + if (maxcut < cut_coulsqplus) cell_size = cut_coulplus + neighbor->skin; + if (comm->get_comm_cutoff() < cell_size) { if (comm->me == 0) - error->warning(FLERR, - "Increasing communication cutoff from {:.8} to {:.8} for TIP4P GPU style", - comm->cutghostuser, cell_size); + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P GPU style", + cell_size); comm->cutghostuser = cell_size; } diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index 3d567943c9..42e73bf79d 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index e14ffef0ea..fa97ee013a 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 8712f8c98c..a52be0d64a 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index fd6888e81f..8d7dcf2c21 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index 18af19d952..0ff9f65e81 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 7d47936f8c..424bce480c 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index 3b797c1f8d..c461a6ffc4 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 84b9f70624..9bd5dc4749 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index b89a54c1a9..c9ab6ac568 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp index a78c6c395e..8ae295282e 100644 --- a/src/GPU/pair_lj_smooth_gpu.cpp +++ b/src/GPU/pair_lj_smooth_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_smooth_gpu.h b/src/GPU/pair_lj_smooth_gpu.h index 2c4a2625bf..7263a51ebf 100644 --- a/src/GPU/pair_lj_smooth_gpu.h +++ b/src/GPU/pair_lj_smooth_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp index a1f7838a59..0947ca06c8 100644 --- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.h b/src/GPU/pair_lj_spica_coul_long_gpu.h index 3fd267fe5a..e9b898fd7b 100644 --- a/src/GPU/pair_lj_spica_coul_long_gpu.h +++ b/src/GPU/pair_lj_spica_coul_long_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_spica_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp index 24f556a3b6..71756a8c26 100644 --- a/src/GPU/pair_lj_spica_gpu.cpp +++ b/src/GPU/pair_lj_spica_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_lj_spica_gpu.h b/src/GPU/pair_lj_spica_gpu.h index e8953d90da..0c9eafe39e 100644 --- a/src/GPU/pair_lj_spica_gpu.h +++ b/src/GPU/pair_lj_spica_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 4d257feba1..075546588a 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index c364b35abb..34c5402857 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 842bd29fa9..b0ac2cce14 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 6653cb13fb..7e9dd45179 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 2ee0da8f49..c0e700c5e6 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index a4c924c935..6d79952c39 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index dc970858e5..973e82c13a 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index 12220dd4aa..6e5ea5c03a 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index e79221fadd..67c52e0602 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -219,9 +219,11 @@ void PairSWGPU::init_style() if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); - if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) { + if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) { comm->cutghostuser = 2.0 * cutmax + neighbor->skin; - if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style"); + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style", + comm->cutghostuser); } } diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index 46feb1d179..db4c299653 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 8331e28010..6615710b8a 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index d36f9ee194..3d4375cab6 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index ad4275cfac..9f0c8fa883 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -223,9 +223,11 @@ void PairTersoffGPU::init_style() if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); - if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) { + if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) { comm->cutghostuser = 2.0 * cutmax + neighbor->skin; - if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style"); + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style", + comm->cutghostuser); } } diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index 0766c24b92..ebf4065f83 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 3c1220771a..15bfc9a85e 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -221,9 +221,11 @@ void PairTersoffMODGPU::init_style() if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); - if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) { + if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) { comm->cutghostuser = 2.0 * cutmax + neighbor->skin; - if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style"); + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style", + comm->cutghostuser); } } diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index a5d002d129..15f44dcbb1 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index c7b605ae0d..68b0d9dfa7 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -239,9 +239,11 @@ void PairTersoffZBLGPU::init_style() if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); - if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) { + if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) { comm->cutghostuser = 2.0 * cutmax + neighbor->skin; - if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style"); + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style", + comm->cutghostuser); } } diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 3dff093263..36bc335dbb 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 96f034b91d..099bfe1e63 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index 030f719d6d..636f791343 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 5b517b613c..0fb0491ad3 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -218,9 +218,11 @@ void PairVashishtaGPU::init_style() if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_GHOST); - if (comm->cutghostuser < (2.0 * cutmax + neighbor->skin)) { + if (comm->get_comm_cutoff() < (2.0 * cutmax + neighbor->skin)) { comm->cutghostuser = 2.0 * cutmax + neighbor->skin; - if (comm->me == 0) error->warning(FLERR, "Increasing communication cutoff for GPU style"); + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for GPU pair style", + comm->cutghostuser); } } diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index a9fee5045b..8a67aac3d5 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 8a9938143d..8701a9ee80 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index 78bad04566..aeb9dfb041 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 3a56d40c76..e2caef9515 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index 61c4b0099c..0d3aab234f 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 68e4c05c53..cbb2c198f7 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index d4812188a1..ef29f91f89 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 9baf85b21d..110dbd26bd 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 84ce88590e..e8237986e9 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp index b090fb8631..1331901884 100644 --- a/src/GRANULAR/compute_contact_atom.cpp +++ b/src/GRANULAR/compute_contact_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/compute_contact_atom.h b/src/GRANULAR/compute_contact_atom.h index 5262c1b29b..f453ba4119 100644 --- a/src/GRANULAR/compute_contact_atom.h +++ b/src/GRANULAR/compute_contact_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/compute_fabric.cpp b/src/GRANULAR/compute_fabric.cpp index 77168df90e..fb95a8b446 100644 --- a/src/GRANULAR/compute_fabric.cpp +++ b/src/GRANULAR/compute_fabric.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/compute_fabric.h b/src/GRANULAR/compute_fabric.h index 0cdc758a7f..f1402fab38 100644 --- a/src/GRANULAR/compute_fabric.h +++ b/src/GRANULAR/compute_fabric.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_damping_cundall.cpp b/src/GRANULAR/fix_damping_cundall.cpp index 6f2234d68f..f5ef24c3cc 100644 --- a/src/GRANULAR/fix_damping_cundall.cpp +++ b/src/GRANULAR/fix_damping_cundall.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_damping_cundall.h b/src/GRANULAR/fix_damping_cundall.h index 238d1370c1..53bb1867ca 100644 --- a/src/GRANULAR/fix_damping_cundall.h +++ b/src/GRANULAR/fix_damping_cundall.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp index 576daaff9c..744c1a4986 100644 --- a/src/GRANULAR/fix_freeze.cpp +++ b/src/GRANULAR/fix_freeze.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 24180051d7..f7a92cba5b 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 00455096f8..86d66b3a0b 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 7fa48ee761..4a6e4abdae 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index f59a7fa2e1..e49571d3ff 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 8c69be6e16..37481c7718 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 6509c88a0b..f1bd55a7bc 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 18307e87e2..72e1080268 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index 04fc0cf6f0..d79526087a 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index 511312921d..a6e0653e37 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 12ce25f7b3..bb3e0fcd64 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index 7f616d9c98..ff48a645ec 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index c43c975177..3d200d1ebc 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 35c4cf7606..54491147e8 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index df46e27b95..51963ae1ff 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 5c3edf30a2..209c84cfd4 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp index 2bb5af3043..21c02bfc23 100644 --- a/src/H5MD/dump_h5md.cpp +++ b/src/H5MD/dump_h5md.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h index 7d766e0eec..1a3988aac4 100644 --- a/src/H5MD/dump_h5md.h +++ b/src/H5MD/dump_h5md.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp index 48e179c997..1ea9c8348e 100644 --- a/src/INTEL/angle_charmm_intel.cpp +++ b/src/INTEL/angle_charmm_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/angle_charmm_intel.h b/src/INTEL/angle_charmm_intel.h index 0b503dccfe..35a9578b2d 100644 --- a/src/INTEL/angle_charmm_intel.h +++ b/src/INTEL/angle_charmm_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp index 57dc152fbf..8cdab1d43a 100644 --- a/src/INTEL/angle_harmonic_intel.cpp +++ b/src/INTEL/angle_harmonic_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/angle_harmonic_intel.h b/src/INTEL/angle_harmonic_intel.h index 25293298e4..786cb496db 100644 --- a/src/INTEL/angle_harmonic_intel.h +++ b/src/INTEL/angle_harmonic_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/bond_fene_intel.cpp b/src/INTEL/bond_fene_intel.cpp index 12579372e9..c679c0950f 100644 --- a/src/INTEL/bond_fene_intel.cpp +++ b/src/INTEL/bond_fene_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/bond_fene_intel.h b/src/INTEL/bond_fene_intel.h index 8c90e3a633..062f27b15b 100644 --- a/src/INTEL/bond_fene_intel.h +++ b/src/INTEL/bond_fene_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp index b3283f63bc..a60050bb6b 100644 --- a/src/INTEL/bond_harmonic_intel.cpp +++ b/src/INTEL/bond_harmonic_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/bond_harmonic_intel.h b/src/INTEL/bond_harmonic_intel.h index 048ece6fcb..5223355874 100644 --- a/src/INTEL/bond_harmonic_intel.h +++ b/src/INTEL/bond_harmonic_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp index 2b3f8e2208..7949680c7e 100644 --- a/src/INTEL/dihedral_charmm_intel.cpp +++ b/src/INTEL/dihedral_charmm_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_charmm_intel.h b/src/INTEL/dihedral_charmm_intel.h index a4f9109aa1..f7d3a843db 100644 --- a/src/INTEL/dihedral_charmm_intel.h +++ b/src/INTEL/dihedral_charmm_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_fourier_intel.cpp b/src/INTEL/dihedral_fourier_intel.cpp index 68e9fedd44..5448fdae98 100644 --- a/src/INTEL/dihedral_fourier_intel.cpp +++ b/src/INTEL/dihedral_fourier_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_fourier_intel.h b/src/INTEL/dihedral_fourier_intel.h index 36ad7dcd31..5d8c4fec85 100644 --- a/src/INTEL/dihedral_fourier_intel.h +++ b/src/INTEL/dihedral_fourier_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp index 831b3a94f4..8d91a3fd27 100644 --- a/src/INTEL/dihedral_harmonic_intel.cpp +++ b/src/INTEL/dihedral_harmonic_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_harmonic_intel.h b/src/INTEL/dihedral_harmonic_intel.h index 406116f5a7..de609409a5 100644 --- a/src/INTEL/dihedral_harmonic_intel.h +++ b/src/INTEL/dihedral_harmonic_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp index ff54923c34..82151a8585 100644 --- a/src/INTEL/dihedral_opls_intel.cpp +++ b/src/INTEL/dihedral_opls_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/dihedral_opls_intel.h b/src/INTEL/dihedral_opls_intel.h index 1be502739e..b8cd98a7b0 100644 --- a/src/INTEL/dihedral_opls_intel.h +++ b/src/INTEL/dihedral_opls_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/electrode_accel_intel.cpp b/src/INTEL/electrode_accel_intel.cpp index ef5553cf81..3b7da17b7c 100644 --- a/src/INTEL/electrode_accel_intel.cpp +++ b/src/INTEL/electrode_accel_intel.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/electrode_accel_intel.h b/src/INTEL/electrode_accel_intel.h index 6b2c456715..38b0fe9661 100644 --- a/src/INTEL/electrode_accel_intel.h +++ b/src/INTEL/electrode_accel_intel.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_electrode_conp_intel.h b/src/INTEL/fix_electrode_conp_intel.h index a9ea938dcc..e2dff685ad 100644 --- a/src/INTEL/fix_electrode_conp_intel.h +++ b/src/INTEL/fix_electrode_conp_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_electrode_conq_intel.h b/src/INTEL/fix_electrode_conq_intel.h index 77ff4bf297..8b4f41b694 100644 --- a/src/INTEL/fix_electrode_conq_intel.h +++ b/src/INTEL/fix_electrode_conq_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_electrode_thermo_intel.h b/src/INTEL/fix_electrode_thermo_intel.h index d6e76af6c1..4d4ea6b374 100644 --- a/src/INTEL/fix_electrode_thermo_intel.h +++ b/src/INTEL/fix_electrode_thermo_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp index 4f81293e1b..1ce0b41338 100644 --- a/src/INTEL/fix_intel.cpp +++ b/src/INTEL/fix_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_intel.h b/src/INTEL/fix_intel.h index f7c0709171..9214fe3419 100644 --- a/src/INTEL/fix_intel.h +++ b/src/INTEL/fix_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp index 2f10b63922..53389ff684 100644 --- a/src/INTEL/fix_nh_intel.cpp +++ b/src/INTEL/fix_nh_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nh_intel.h b/src/INTEL/fix_nh_intel.h index 2b68a06615..124a7ae7e9 100644 --- a/src/INTEL/fix_nh_intel.h +++ b/src/INTEL/fix_nh_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_npt_intel.cpp b/src/INTEL/fix_npt_intel.cpp index d014b34d62..d1cf5a1fd8 100644 --- a/src/INTEL/fix_npt_intel.cpp +++ b/src/INTEL/fix_npt_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_npt_intel.h b/src/INTEL/fix_npt_intel.h index 376c7571ba..622f6c422c 100644 --- a/src/INTEL/fix_npt_intel.h +++ b/src/INTEL/fix_npt_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp index 2917edd3e8..7e429901a4 100644 --- a/src/INTEL/fix_nve_asphere_intel.cpp +++ b/src/INTEL/fix_nve_asphere_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nve_asphere_intel.h b/src/INTEL/fix_nve_asphere_intel.h index 4bc5305302..b45669693a 100644 --- a/src/INTEL/fix_nve_asphere_intel.h +++ b/src/INTEL/fix_nve_asphere_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nve_intel.cpp b/src/INTEL/fix_nve_intel.cpp index 249e797713..a02ddf2419 100644 --- a/src/INTEL/fix_nve_intel.cpp +++ b/src/INTEL/fix_nve_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nve_intel.h b/src/INTEL/fix_nve_intel.h index d7c48db81f..bd3334741f 100644 --- a/src/INTEL/fix_nve_intel.h +++ b/src/INTEL/fix_nve_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nvt_intel.cpp b/src/INTEL/fix_nvt_intel.cpp index c54bd37bc6..c9e87499de 100644 --- a/src/INTEL/fix_nvt_intel.cpp +++ b/src/INTEL/fix_nvt_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nvt_intel.h b/src/INTEL/fix_nvt_intel.h index 4c840de9de..31ba688f0f 100644 --- a/src/INTEL/fix_nvt_intel.h +++ b/src/INTEL/fix_nvt_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp index aa85d74310..b2036de8cb 100644 --- a/src/INTEL/fix_nvt_sllod_intel.cpp +++ b/src/INTEL/fix_nvt_sllod_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/fix_nvt_sllod_intel.h b/src/INTEL/fix_nvt_sllod_intel.h index dc7ee05977..7221a75fbc 100644 --- a/src/INTEL/fix_nvt_sllod_intel.h +++ b/src/INTEL/fix_nvt_sllod_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp index ad0702f7b1..09b2d42167 100644 --- a/src/INTEL/improper_cvff_intel.cpp +++ b/src/INTEL/improper_cvff_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/improper_cvff_intel.h b/src/INTEL/improper_cvff_intel.h index b35fe639f3..234dc0f010 100644 --- a/src/INTEL/improper_cvff_intel.h +++ b/src/INTEL/improper_cvff_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp index d71c0bdf10..a9a152d5f0 100644 --- a/src/INTEL/improper_harmonic_intel.cpp +++ b/src/INTEL/improper_harmonic_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/improper_harmonic_intel.h b/src/INTEL/improper_harmonic_intel.h index d5f0db21a4..648288b97a 100644 --- a/src/INTEL/improper_harmonic_intel.h +++ b/src/INTEL/improper_harmonic_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/intel_buffers.cpp b/src/INTEL/intel_buffers.cpp index 535fa5605e..07e59b1bcf 100644 --- a/src/INTEL/intel_buffers.cpp +++ b/src/INTEL/intel_buffers.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/intel_buffers.h b/src/INTEL/intel_buffers.h index 9e855c4959..397c503c5c 100644 --- a/src/INTEL/intel_buffers.h +++ b/src/INTEL/intel_buffers.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h index fef7be2968..1ff405edd2 100644 --- a/src/INTEL/intel_intrinsics.h +++ b/src/INTEL/intel_intrinsics.h @@ -2,7 +2,7 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h index 7ff8f7d099..23f137f51d 100644 --- a/src/INTEL/intel_preprocess.h +++ b/src/INTEL/intel_preprocess.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/intel_simd.h b/src/INTEL/intel_simd.h index d75b2b9175..37842621dc 100644 --- a/src/INTEL/intel_simd.h +++ b/src/INTEL/intel_simd.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/math_extra_intel.h b/src/INTEL/math_extra_intel.h index 0c081a4725..a8869f7384 100644 --- a/src/INTEL/math_extra_intel.h +++ b/src/INTEL/math_extra_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/nbin_intel.cpp b/src/INTEL/nbin_intel.cpp index 4dd4e45323..3e7acec1f9 100644 --- a/src/INTEL/nbin_intel.cpp +++ b/src/INTEL/nbin_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/nbin_intel.h b/src/INTEL/nbin_intel.h index 678189d08c..283363d861 100644 --- a/src/INTEL/nbin_intel.h +++ b/src/INTEL/nbin_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_full_bin_ghost_intel.cpp b/src/INTEL/npair_full_bin_ghost_intel.cpp index e6ca266933..b7b9ee4aea 100644 --- a/src/INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/INTEL/npair_full_bin_ghost_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_full_bin_ghost_intel.h b/src/INTEL/npair_full_bin_ghost_intel.h index 6b70778f13..4ae5ddad5f 100644 --- a/src/INTEL/npair_full_bin_ghost_intel.h +++ b/src/INTEL/npair_full_bin_ghost_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_full_bin_intel.cpp b/src/INTEL/npair_full_bin_intel.cpp index c0f3874eee..2f8af4c8af 100644 --- a/src/INTEL/npair_full_bin_intel.cpp +++ b/src/INTEL/npair_full_bin_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_full_bin_intel.h b/src/INTEL/npair_full_bin_intel.h index 8649610b90..58ff21d22c 100644 --- a/src/INTEL/npair_full_bin_intel.h +++ b/src/INTEL/npair_full_bin_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_half_bin_newton_intel.cpp b/src/INTEL/npair_half_bin_newton_intel.cpp index accef78573..24e8b01572 100644 --- a/src/INTEL/npair_half_bin_newton_intel.cpp +++ b/src/INTEL/npair_half_bin_newton_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_half_bin_newton_intel.h b/src/INTEL/npair_half_bin_newton_intel.h index 0f7c86d993..092d4f2101 100644 --- a/src/INTEL/npair_half_bin_newton_intel.h +++ b/src/INTEL/npair_half_bin_newton_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_half_bin_newton_tri_intel.cpp b/src/INTEL/npair_half_bin_newton_tri_intel.cpp index db517f6da4..a903ef8e9a 100644 --- a/src/INTEL/npair_half_bin_newton_tri_intel.cpp +++ b/src/INTEL/npair_half_bin_newton_tri_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_half_bin_newton_tri_intel.h b/src/INTEL/npair_half_bin_newton_tri_intel.h index 8e486313ff..8ef65c12e5 100644 --- a/src/INTEL/npair_half_bin_newton_tri_intel.h +++ b/src/INTEL/npair_half_bin_newton_tri_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newtoff_intel.h b/src/INTEL/npair_halffull_newtoff_intel.h index fbf52d89d5..f77ddb74d6 100644 --- a/src/INTEL/npair_halffull_newtoff_intel.h +++ b/src/INTEL/npair_halffull_newtoff_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newtoff_trim_intel.h b/src/INTEL/npair_halffull_newtoff_trim_intel.h index 923a0c8c95..d8594ce3b8 100644 --- a/src/INTEL/npair_halffull_newtoff_trim_intel.h +++ b/src/INTEL/npair_halffull_newtoff_trim_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newton_intel.cpp b/src/INTEL/npair_halffull_newton_intel.cpp index 6755ffc799..cd05d5f97a 100644 --- a/src/INTEL/npair_halffull_newton_intel.cpp +++ b/src/INTEL/npair_halffull_newton_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newton_intel.h b/src/INTEL/npair_halffull_newton_intel.h index 8464c1385c..149983d08e 100644 --- a/src/INTEL/npair_halffull_newton_intel.h +++ b/src/INTEL/npair_halffull_newton_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newton_trim_intel.cpp b/src/INTEL/npair_halffull_newton_trim_intel.cpp index e0c01086da..e38375f750 100644 --- a/src/INTEL/npair_halffull_newton_trim_intel.cpp +++ b/src/INTEL/npair_halffull_newton_trim_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_halffull_newton_trim_intel.h b/src/INTEL/npair_halffull_newton_trim_intel.h index 096cf3bd66..0ca551d682 100644 --- a/src/INTEL/npair_halffull_newton_trim_intel.h +++ b/src/INTEL/npair_halffull_newton_trim_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp index cfbea387a0..b85873f677 100644 --- a/src/INTEL/npair_intel.cpp +++ b/src/INTEL/npair_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_intel.h b/src/INTEL/npair_intel.h index 22560cbdcb..0d468a36b4 100644 --- a/src/INTEL/npair_intel.h +++ b/src/INTEL/npair_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp index 6f34463ac8..b023955dd9 100644 --- a/src/INTEL/npair_skip_intel.cpp +++ b/src/INTEL/npair_skip_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_skip_intel.h b/src/INTEL/npair_skip_intel.h index 4f1763146e..d38173895a 100644 --- a/src/INTEL/npair_skip_intel.h +++ b/src/INTEL/npair_skip_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_trim_intel.cpp b/src/INTEL/npair_trim_intel.cpp index 61c20db547..d377419f1b 100644 --- a/src/INTEL/npair_trim_intel.cpp +++ b/src/INTEL/npair_trim_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/npair_trim_intel.h b/src/INTEL/npair_trim_intel.h index 6a68c19b26..2cb9f4a839 100644 --- a/src/INTEL/npair_trim_intel.h +++ b/src/INTEL/npair_trim_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp index 25e52d02d2..5170f3b470 100644 --- a/src/INTEL/pair_airebo_intel.cpp +++ b/src/INTEL/pair_airebo_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_airebo_intel.h b/src/INTEL/pair_airebo_intel.h index 16d77a8a06..8ca5b11439 100644 --- a/src/INTEL/pair_airebo_intel.h +++ b/src/INTEL/pair_airebo_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_airebo_morse_intel.cpp b/src/INTEL/pair_airebo_morse_intel.cpp index 8b9894dc02..f1c033aff2 100644 --- a/src/INTEL/pair_airebo_morse_intel.cpp +++ b/src/INTEL/pair_airebo_morse_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_airebo_morse_intel.h b/src/INTEL/pair_airebo_morse_intel.h index 1d75c632ea..7d3037ce30 100644 --- a/src/INTEL/pair_airebo_morse_intel.h +++ b/src/INTEL/pair_airebo_morse_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp index 62d6d02952..aa4c5cc907 100644 --- a/src/INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/INTEL/pair_buck_coul_cut_intel.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_buck_coul_cut_intel.h b/src/INTEL/pair_buck_coul_cut_intel.h index cd09604258..6635096b14 100644 --- a/src/INTEL/pair_buck_coul_cut_intel.h +++ b/src/INTEL/pair_buck_coul_cut_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -15,7 +15,6 @@ Contributing author: Rodrigo Canales (RWTH Aachen University) ------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS // clang-format off PairStyle(buck/coul/cut/intel,PairBuckCoulCutIntel); diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp index 1425317a0a..a76826f3be 100644 --- a/src/INTEL/pair_buck_coul_long_intel.cpp +++ b/src/INTEL/pair_buck_coul_long_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_buck_coul_long_intel.h b/src/INTEL/pair_buck_coul_long_intel.h index 24005a5646..638fe7f18c 100644 --- a/src/INTEL/pair_buck_coul_long_intel.h +++ b/src/INTEL/pair_buck_coul_long_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp index 46ea291420..e17fe0eafb 100644 --- a/src/INTEL/pair_buck_intel.cpp +++ b/src/INTEL/pair_buck_intel.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_buck_intel.h b/src/INTEL/pair_buck_intel.h index 655593a89d..643defe6dd 100644 --- a/src/INTEL/pair_buck_intel.h +++ b/src/INTEL/pair_buck_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp index 763bd2fb57..5ed50e54ba 100644 --- a/src/INTEL/pair_dpd_intel.cpp +++ b/src/INTEL/pair_dpd_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_dpd_intel.h b/src/INTEL/pair_dpd_intel.h index 08b7d29e34..87cf39be41 100644 --- a/src/INTEL/pair_dpd_intel.h +++ b/src/INTEL/pair_dpd_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp index 40e802e730..f19534a574 100644 --- a/src/INTEL/pair_eam_alloy_intel.cpp +++ b/src/INTEL/pair_eam_alloy_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_alloy_intel.h b/src/INTEL/pair_eam_alloy_intel.h index 3b2c640c6f..bc26322b16 100644 --- a/src/INTEL/pair_eam_alloy_intel.h +++ b/src/INTEL/pair_eam_alloy_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp index 7b235a05e8..dd2b146808 100644 --- a/src/INTEL/pair_eam_fs_intel.cpp +++ b/src/INTEL/pair_eam_fs_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_fs_intel.h b/src/INTEL/pair_eam_fs_intel.h index f09274e02a..e265875204 100644 --- a/src/INTEL/pair_eam_fs_intel.h +++ b/src/INTEL/pair_eam_fs_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp index 0fff4f0632..ba5047a15a 100644 --- a/src/INTEL/pair_eam_intel.cpp +++ b/src/INTEL/pair_eam_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_eam_intel.h b/src/INTEL/pair_eam_intel.h index 3142b8a187..41b533bf95 100644 --- a/src/INTEL/pair_eam_intel.h +++ b/src/INTEL/pair_eam_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp index 1c2cdf0d49..5609479388 100644 --- a/src/INTEL/pair_gayberne_intel.cpp +++ b/src/INTEL/pair_gayberne_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_gayberne_intel.h b/src/INTEL/pair_gayberne_intel.h index 926cbda6fd..88870a2f59 100644 --- a/src/INTEL/pair_gayberne_intel.h +++ b/src/INTEL/pair_gayberne_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp index 9cc76a277c..e920257ef4 100644 --- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/INTEL/pair_lj_charmm_coul_charmm_intel.h index 485cc15e09..cafb6b913c 100644 --- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp index e30c1dec32..bdf16d0065 100644 --- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.h b/src/INTEL/pair_lj_charmm_coul_long_intel.h index 85b2a4eb1a..acc58028a2 100644 --- a/src/INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/INTEL/pair_lj_charmm_coul_long_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp index 17e6b6361d..8d1fe5b08e 100644 --- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.h b/src/INTEL/pair_lj_cut_coul_long_intel.h index 0a8123d667..d816154554 100644 --- a/src/INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/INTEL/pair_lj_cut_coul_long_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp index c1d9a947f6..f2be6d5b6a 100644 --- a/src/INTEL/pair_lj_cut_intel.cpp +++ b/src/INTEL/pair_lj_cut_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/INTEL/pair_lj_cut_intel.h b/src/INTEL/pair_lj_cut_intel.h index 84f786a02a..54b58869a5 100644 --- a/src/INTEL/pair_lj_cut_intel.h +++ b/src/INTEL/pair_lj_cut_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_long_coul_long_intel.cpp b/src/INTEL/pair_lj_long_coul_long_intel.cpp index 02527a681b..d29e435e91 100644 --- a/src/INTEL/pair_lj_long_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_long_coul_long_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_lj_long_coul_long_intel.h b/src/INTEL/pair_lj_long_coul_long_intel.h index 870417c0db..dcbd536cd9 100644 --- a/src/INTEL/pair_lj_long_coul_long_intel.h +++ b/src/INTEL/pair_lj_long_coul_long_intel.h @@ -1,7 +1,7 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_rebo_intel.cpp b/src/INTEL/pair_rebo_intel.cpp index 75be02e06c..9333bd3a32 100644 --- a/src/INTEL/pair_rebo_intel.cpp +++ b/src/INTEL/pair_rebo_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_rebo_intel.h b/src/INTEL/pair_rebo_intel.h index 478a95e945..07856c05df 100644 --- a/src/INTEL/pair_rebo_intel.h +++ b/src/INTEL/pair_rebo_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp index 6e239afc7d..116ed1dca2 100644 --- a/src/INTEL/pair_sw_intel.cpp +++ b/src/INTEL/pair_sw_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_sw_intel.h b/src/INTEL/pair_sw_intel.h index fe6f1c0c8d..e0425421bc 100644 --- a/src/INTEL/pair_sw_intel.h +++ b/src/INTEL/pair_sw_intel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_tersoff_intel.cpp b/src/INTEL/pair_tersoff_intel.cpp index 42378c999c..758eca21ec 100644 --- a/src/INTEL/pair_tersoff_intel.cpp +++ b/src/INTEL/pair_tersoff_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pair_tersoff_intel.h b/src/INTEL/pair_tersoff_intel.h index a813acf196..14a0b7c520 100644 --- a/src/INTEL/pair_tersoff_intel.h +++ b/src/INTEL/pair_tersoff_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index eecfbb3b35..dea63821fc 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_disp_intel.h b/src/INTEL/pppm_disp_intel.h index 7543688154..20c59c00e8 100644 --- a/src/INTEL/pppm_disp_intel.h +++ b/src/INTEL/pppm_disp_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 711ef34e01..593ce56beb 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index 048b148496..e0e21af43f 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -1,7 +1,7 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index f881dd9ee6..3388bbcbfc 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/pppm_intel.h b/src/INTEL/pppm_intel.h index bddd9a95a1..a016cfd4fa 100644 --- a/src/INTEL/pppm_intel.h +++ b/src/INTEL/pppm_intel.h @@ -2,7 +2,7 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/verlet_lrt_intel.cpp b/src/INTEL/verlet_lrt_intel.cpp index 4102510c66..4459d69c8d 100644 --- a/src/INTEL/verlet_lrt_intel.cpp +++ b/src/INTEL/verlet_lrt_intel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTEL/verlet_lrt_intel.h b/src/INTEL/verlet_lrt_intel.h index c976656ae3..f2e5a0bb99 100644 --- a/src/INTEL/verlet_lrt_intel.h +++ b/src/INTEL/verlet_lrt_intel.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/interlayer_taper.h b/src/INTERLAYER/interlayer_taper.h index a496daca5d..abf898fb00 100644 --- a/src/INTERLAYER/interlayer_taper.h +++ b/src/INTERLAYER/interlayer_taper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_coul_shield.cpp b/src/INTERLAYER/pair_coul_shield.cpp index 68873a3350..e647e1ea91 100644 --- a/src/INTERLAYER/pair_coul_shield.cpp +++ b/src/INTERLAYER/pair_coul_shield.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_coul_shield.h b/src/INTERLAYER/pair_coul_shield.h index 9bc3a37fce..e4e6f3e827 100644 --- a/src/INTERLAYER/pair_coul_shield.h +++ b/src/INTERLAYER/pair_coul_shield.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp index e7b340c516..48bc2d9016 100644 --- a/src/INTERLAYER/pair_drip.cpp +++ b/src/INTERLAYER/pair_drip.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_drip.h b/src/INTERLAYER/pair_drip.h index 3678149776..c59c1d5b0d 100644 --- a/src/INTERLAYER/pair_drip.h +++ b/src/INTERLAYER/pair_drip.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp index 17f2260af4..0ff2811339 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h index de7bd3e02f..9987830b1d 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.h +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp index 65163acb48..8c9bd3b8a5 100644 --- a/src/INTERLAYER/pair_ilp_tmd.cpp +++ b/src/INTERLAYER/pair_ilp_tmd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h index 8d5446d49c..8381c2e830 100644 --- a/src/INTERLAYER/pair_ilp_tmd.h +++ b/src/INTERLAYER/pair_ilp_tmd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp index 0f9dd9ec47..b2eba787b1 100644 --- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp +++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.h b/src/INTERLAYER/pair_kolmogorov_crespi_full.h index 51fd3d8270..14b0a12d31 100644 --- a/src/INTERLAYER/pair_kolmogorov_crespi_full.h +++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp index a2abdc9a1c..1c4600b68e 100644 --- a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp +++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.h b/src/INTERLAYER/pair_kolmogorov_crespi_z.h index 2177b518e2..35335ca090 100644 --- a/src/INTERLAYER/pair_kolmogorov_crespi_z.h +++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_lebedeva_z.cpp b/src/INTERLAYER/pair_lebedeva_z.cpp index 0c2c285504..8e97e553fd 100644 --- a/src/INTERLAYER/pair_lebedeva_z.cpp +++ b/src/INTERLAYER/pair_lebedeva_z.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_lebedeva_z.h b/src/INTERLAYER/pair_lebedeva_z.h index 4e4fa3f6e3..0f3a22094f 100644 --- a/src/INTERLAYER/pair_lebedeva_z.h +++ b/src/INTERLAYER/pair_lebedeva_z.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp index 4e768a9168..5a4225b0fc 100644 --- a/src/INTERLAYER/pair_saip_metal.cpp +++ b/src/INTERLAYER/pair_saip_metal.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/INTERLAYER/pair_saip_metal.h b/src/INTERLAYER/pair_saip_metal.h index cd02f16524..8b2ab3442f 100644 --- a/src/INTERLAYER/pair_saip_metal.h +++ b/src/INTERLAYER/pair_saip_metal.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp index e57f759e87..415ba4c410 100644 --- a/src/KIM/fix_store_kim.cpp +++ b/src/KIM/fix_store_kim.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index bc41f54390..cd37563cbb 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp index b93b87fa7c..820e4dcba7 100644 --- a/src/KIM/kim_command.cpp +++ b/src/KIM/kim_command.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index 1347aaea5f..0fcd833859 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 7c3e4c2361..037fb2857e 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 9224f05ebe..73fa35491c 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 94c182026a..5a91109e53 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 34da625604..dc70f7aac0 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index d4dfb0ead6..6dfcfc10a9 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 409100f730..d160d2f1b1 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 8145533107..7d060ad8b1 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index 11522186d0..7cc857cf6d 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 4851338367..ebb1790e6e 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index 1dd72a7a72..0071b691d9 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index 1377e3c4ee..7c57e3b71a 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index e5e9c2809a..e85760ab82 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index b6e6d175d0..92fc9b68a7 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index 10c9c11a0e..90adb863e2 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 1d35dd2aa9..3c1f2dce1d 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -190,6 +190,16 @@ action meam_funcs_kokkos.h meam_funcs.cpp action meam_impl_kokkos.h meam_impl.cpp action meam_setup_done_kokkos.h meam_setup_done.cpp action memory_kokkos.h +action mliap_data_kokkos.cpp mliap_data.cpp +action mliap_data_kokkos.h mliap_data.h +action mliap_descriptor_kokkos.h mliap_descriptor.h +action mliap_descriptor_so3_kokkos.cpp mliap_descriptor_so3.cpp +action mliap_descriptor_so3_kokkos.h mliap_descriptor_so3.h +action mliap_model_linear_kokkos.cpp mliap_model_linear.cpp +action mliap_model_linear_kokkos.h mliap_model_linear.h +action mliap_model_kokkos.h mliap_model.h +action mliap_so3_kokkos.cpp mliap_so3.cpp +action mliap_so3_kokkos.h mliap_so3.h action modify_kokkos.cpp action modify_kokkos.h action neigh_bond_kokkos.cpp @@ -298,6 +308,8 @@ action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp action pair_lj_spica_kokkos.h pair_lj_spica.h action pair_meam_kokkos.cpp pair_meam.cpp action pair_meam_kokkos.h pair_meam.h +action pair_mliap_kokkos.cpp pair_mliap.cpp +action pair_mliap_kokkos.h pair_mliap.h action pair_morse_kokkos.cpp action pair_morse_kokkos.h action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 74ced2a934..8b41a93451 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index e52cdb0bb2..197f9160a0 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index 2a386f6489..8f77ab4c94 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index 9fb737187f..81bed169bc 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index 8b3360988f..24d1b5caea 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index b4d074c05a..33b80f5a5f 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 6342c2f46f..1d8ada4bd9 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index dc635a9be2..ce4b9d9976 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 071ce7bc23..1984d631c3 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 89cf6c1d6e..8754c9bb51 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp index a76941bd8f..f8cc5ab2c4 100644 --- a/src/KOKKOS/atom_map_kokkos.cpp +++ b/src/KOKKOS/atom_map_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 3746f62a81..ef020f8f75 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 193d4b7635..82b2c3f967 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index e291c10c39..ace5878eb6 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 410a0f66e2..e152e68248 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index bc5db852ae..104800231e 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 573438ed41..7826148d88 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 0cf39938d9..e7087b0219 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 10b482fca5..91e2be522c 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 9176de6a67..defa7410f4 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 338e0f6004..d0f0087a08 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 807953ef41..96c7e5312a 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 9fc25b509e..72e48ed513 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index d9c3aa89f7..9a7709a699 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index f633460634..a815779336 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index 931cd8d8f4..12b6a5e1af 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index 969b4f7474..0c8174ed9c 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index a9f229c969..acd00f4981 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index cca7c3c6d9..7f7cb82028 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index fa952beb5f..023b4ab6a7 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index fee46ff5cf..de3cd17065 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index 3d22cbd183..cc54fefa80 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -3,7 +3,7 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 3f48ad323a..36895ef632 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index b4e87b4119..eeecc385b0 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index b6017c1c94..0eb3c4d39a 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index e988262901..0a294bde36 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 845ebd98da..e2ba64a114 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 9b99ab0f4c..7dcdf24c66 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index 2f0e68933b..837e669b98 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 527ac2c174..2b603da635 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index 80736c1f92..f7cf06d191 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index 1a0603b25e..990b613630 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -CommTiledKokkos::CommTiledKokkos(LAMMPS *lmp) : CommTiled(lmp) {} +CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp) : CommTiled(_lmp) {} /* ---------------------------------------------------------------------- */ //IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as @@ -39,7 +39,7 @@ CommTiledKokkos::CommTiledKokkos(LAMMPS *lmp) : CommTiled(lmp) {} // The call to Comm::copy_arrays() then converts the shallow copy // into a deep copy of the class with the new layout. -CommTiledKokkos::CommTiledKokkos(LAMMPS *lmp, Comm *oldcomm) : CommTiled(lmp,oldcomm) {} +CommTiledKokkos::CommTiledKokkos(LAMMPS *_lmp, Comm *oldcomm) : CommTiled(_lmp,oldcomm) {} /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h index 61c1d5ea16..833dc38294 100644 --- a/src/KOKKOS/comm_tiled_kokkos.h +++ b/src/KOKKOS/comm_tiled_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp index 7873bd0d92..8049dafee7 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h index a2ba6bff63..81cb6a3373 100644 --- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h +++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp index e877400028..713f4f7361 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.cpp +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index 46a297cdf3..315288d3bf 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 29683f1ca4..fa4dccb0ac 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index ef1f874a12..c490b62c30 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp index eb8a75f04c..55db344d6a 100644 --- a/src/KOKKOS/compute_temp_deform_kokkos.cpp +++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_temp_deform_kokkos.h b/src/KOKKOS/compute_temp_deform_kokkos.h index 7df399df34..17f0f6e0ab 100644 --- a/src/KOKKOS/compute_temp_deform_kokkos.h +++ b/src/KOKKOS/compute_temp_deform_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index e9198dc9db..3bee2a220f 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index c54ee05b45..0bc56f13ba 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 70a40b2d98..8c2b442856 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 34d09d28ed..96a9d2ffc1 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 2ecaf3003e..2d6032600b 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index 600c5c05f3..6e1dceb0cf 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp index 9beb16f17f..96287946ea 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp +++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index 5c329fc1a3..e73f19afd1 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index e4a4008c23..670faa9e84 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index fdad649d6a..886f4abcae 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index 8408957ff9..379aa20ec8 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index 28319c4197..1693424d34 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dynamical_matrix_kokkos.cpp b/src/KOKKOS/dynamical_matrix_kokkos.cpp index 0075324ac4..48fe02258b 100644 --- a/src/KOKKOS/dynamical_matrix_kokkos.cpp +++ b/src/KOKKOS/dynamical_matrix_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/dynamical_matrix_kokkos.h b/src/KOKKOS/dynamical_matrix_kokkos.h index 861ff80f4f..e69a5ae548 100644 --- a/src/KOKKOS/dynamical_matrix_kokkos.h +++ b/src/KOKKOS/dynamical_matrix_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index f2dd9df7da..82e4140f77 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index f4bc3fe58a..a0489f69bb 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 388ecbb963..8f7bf7d234 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp index 8fa352c03d..e40cfc99f7 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.h b/src/KOKKOS/fix_acks2_reaxff_kokkos.h index e81479d3ba..664f4dcb81 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.h +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 104ac41188..cdfbeb1a60 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 298260a8fa..32140c8766 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index d45af7df71..4106aed711 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 9e52eab9cc..a8f7ec2530 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index ea2ebf3f47..11402e4568 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index 33967f19f3..cd6903f6c9 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 68247f6918..309eaeeebf 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 84db3f0eb9..6a50b21b68 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index 9a486a3fcc..44d3fb5b1b 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 28438d5f91..0a134030fb 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index 63ac87a786..42a16eda78 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index 779da5a8b0..8df695a8df 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 1e2930626e..b7305644c9 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index c570cb26cb..43f809d548 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index f78e55f10a..07c78e86a3 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index af0f9c20f7..e84cbd1ec2 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index a92c5f46ac..b9220a417f 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index bb68c52d97..3bb46035fe 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 4837148ee0..4a652783af 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index e27d92bee8..7885160eeb 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 722f52557e..939b88889c 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h index d004815a8e..c6669d60d0 100644 --- a/src/KOKKOS/fix_nh_kokkos.h +++ b/src/KOKKOS/fix_nh_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp index 81a79473b7..89e7ff0776 100644 --- a/src/KOKKOS/fix_nph_kokkos.cpp +++ b/src/KOKKOS/fix_nph_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index e276ab0f43..2d144c97ac 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp index 127c9f3453..d646490661 100644 --- a/src/KOKKOS/fix_npt_kokkos.cpp +++ b/src/KOKKOS/fix_npt_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index b2b26c0742..3c6ab00c39 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 5ceb86f6a4..5dcb611d41 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index cb0e982aeb..215aacb4a0 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index 12b170acee..a1e8e76cd8 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 2f85fea1b9..551e64eb5c 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index 92fec733fa..d98ba5c163 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index ef6957bf72..56febf9dbc 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp index 8f3d830507..d9fca7e0e9 100644 --- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.h b/src/KOKKOS/fix_nvt_sllod_kokkos.h index 1ae9a19729..2fc0dd3afd 100644 --- a/src/KOKKOS/fix_nvt_sllod_kokkos.h +++ b/src/KOKKOS/fix_nvt_sllod_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 97931f5d67..2c515510ee 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index 42de42093b..90eddc98e0 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index 43fd832700..40828013ed 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h index bd38522811..9db491c6d6 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp index 36830f9a00..7d9e3745ec 100644 --- a/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_reaxff_bonds_kokkos.h b/src/KOKKOS/fix_reaxff_bonds_kokkos.h index fda20f7344..29c8d457fd 100644 --- a/src/KOKKOS/fix_reaxff_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxff_bonds_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.cpp b/src/KOKKOS/fix_reaxff_species_kokkos.cpp index 3bc854d3a0..960ba07a86 100644 --- a/src/KOKKOS/fix_reaxff_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxff_species_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_reaxff_species_kokkos.h b/src/KOKKOS/fix_reaxff_species_kokkos.h index 2dae02822e..1848825a19 100644 --- a/src/KOKKOS/fix_reaxff_species_kokkos.h +++ b/src/KOKKOS/fix_reaxff_species_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index c4254043f6..963fb32a1a 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 28c27cacd5..fba67de7bd 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 3b8165670e..4b1c31bec0 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index dc468aa415..4ed2cc5f0e 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index d622da94ec..ce19b29f54 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index df5256422f..ad8a69e616 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 035a2ffbb8..77b90f6739 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 7d3ace56c8..ab4f0fe578 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index f34a79430b..03bf6cf8ea 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index d507f571a5..2bc78f3781 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index 15aca43b57..32b9ee61b1 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index b6aba1fa02..ca8476b3b5 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/grid3d_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp index 9bd8fc40f5..ac1d359cdf 100644 --- a/src/KOKKOS/grid3d_kokkos.cpp +++ b/src/KOKKOS/grid3d_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/grid3d_kokkos.h b/src/KOKKOS/grid3d_kokkos.h index f2b0fd4868..12bd7df71b 100644 --- a/src/KOKKOS/grid3d_kokkos.h +++ b/src/KOKKOS/grid3d_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index c2da884558..f1ed6fdbc0 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index b0500c606d..da939b69b0 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 77f24a7cf7..1d217461d0 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index ae4cc26fe0..8bd206aaf0 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/kissfft_kokkos.h b/src/KOKKOS/kissfft_kokkos.h index 48180828a3..265677a21c 100644 --- a/src/KOKKOS/kissfft_kokkos.h +++ b/src/KOKKOS/kissfft_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 7e637788ec..d735419ab3 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -121,11 +121,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } else if (strcmp(arg[iarg],"g") == 0 || strcmp(arg[iarg],"gpus") == 0) { -#ifndef LMP_KOKKOS_GPU - error->all(FLERR,"GPUs are requested but Kokkos has not been compiled using a GPU-enabled backend"); -#endif if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args"); ngpus = utils::inumeric(FLERR, arg[iarg+1], false, lmp); +#ifndef LMP_KOKKOS_GPU + if (ngpus > 0) + error->all(FLERR,"GPUs are requested but Kokkos has not been compiled using a GPU-enabled backend"); +#endif int skip_gpu = 9999; if (iarg+2 < narg && isdigit(arg[iarg+2][0])) { @@ -143,28 +144,36 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) set_flag = 1; } if ((str = getenv("MPT_LRANK"))) { - int local_rank = atoi(str); - device = local_rank % ngpus; - if (device >= skip_gpu) device++; - set_flag = 1; + if (ngpus > 0) { + int local_rank = atoi(str); + device = local_rank % ngpus; + if (device >= skip_gpu) device++; + set_flag = 1; + } } if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) { - int local_rank = atoi(str); - device = local_rank % ngpus; - if (device >= skip_gpu) device++; - set_flag = 1; + if (ngpus > 0) { + int local_rank = atoi(str); + device = local_rank % ngpus; + if (device >= skip_gpu) device++; + set_flag = 1; + } } if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) { - int local_rank = atoi(str); - device = local_rank % ngpus; - if (device >= skip_gpu) device++; - set_flag = 1; + if (ngpus > 0) { + int local_rank = atoi(str); + device = local_rank % ngpus; + if (device >= skip_gpu) device++; + set_flag = 1; + } } if ((str = getenv("PMI_LOCAL_RANK"))) { - int local_rank = atoi(str); - device = local_rank % ngpus; - if (device >= skip_gpu) device++; - set_flag = 1; + if (ngpus > 0) { + int local_rank = atoi(str); + device = local_rank % ngpus; + if (device >= skip_gpu) device++; + set_flag = 1; + } } if (ngpus > 1 && !set_flag) @@ -207,7 +216,8 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) init_ngpus = ngpus; } - if (me == 0) utils::logmesg(lmp, " will use up to {} GPU(s) per node\n", ngpus); + if ((me == 0) && (ngpus > 0)) + utils::logmesg(lmp, " will use up to {} GPU(s) per node\n", ngpus); #ifdef LMP_KOKKOS_GPU if (ngpus <= 0) @@ -364,7 +374,6 @@ void KokkosLMP::finalize() void KokkosLMP::accelerator(int narg, char **arg) { - int pair_only_flag = 0; int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"neigh") == 0) { @@ -483,7 +492,7 @@ void KokkosLMP::accelerator(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"pair/only") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); - pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); + lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"neigh/thread") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); @@ -499,24 +508,12 @@ void KokkosLMP::accelerator(int narg, char **arg) #ifdef LMP_KOKKOS_GPU - if (pair_only_flag) { - lmp->suffixp = lmp->suffix; - lmp->suffix = utils::strdup("kk/host"); - } else { - // restore settings to regular suffix use, if previously, pair/only was used - if (lmp->suffixp) { - delete[] lmp->suffix; - lmp->suffix = lmp->suffixp; - lmp->suffixp = nullptr; - } - } - int nmpi = 0; MPI_Comm_size(world,&nmpi); // if "gpu/aware off" or "pair/only on", and "comm device", change to "comm no" - if ((!gpu_aware_flag && nmpi > 1) || pair_only_flag) { + if ((!gpu_aware_flag && nmpi > 1) || lmp->pair_only_flag) { if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) { exchange_comm_classic = 1; exchange_comm_changed = 1; @@ -545,7 +542,7 @@ void KokkosLMP::accelerator(int narg, char **arg) // if "gpu/aware on" and "pair/only off", and comm flags were changed previously, change them back - if (gpu_aware_flag && !pair_only_flag) { + if (gpu_aware_flag && !lmp->pair_only_flag) { if (exchange_comm_changed) { exchange_comm_classic = 0; exchange_comm_changed = 0; diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 1cecd69c5f..b6a9d57345 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index c593f0ae60..6ab9b76c1c 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h index 669b60bc0b..55805acfd1 100644 --- a/src/KOKKOS/kokkos_base_fft.h +++ b/src/KOKKOS/kokkos_base_fft.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index f7aeb3d1cd..7fa07b85c5 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -709,6 +709,15 @@ typedef tdual_float_2d::t_dev_um t_float_2d_um; typedef tdual_float_2d::t_dev_const_um t_float_2d_const_um; typedef tdual_float_2d::t_dev_const_randomread t_float_2d_randomread; +//3d float array n +typedef Kokkos::DualView tdual_float_3d; +typedef tdual_float_3d::t_dev t_float_3d; +typedef tdual_float_3d::t_dev_const t_float_3d_const; +typedef tdual_float_3d::t_dev_um t_float_3d_um; +typedef tdual_float_3d::t_dev_const_um t_float_3d_const_um; +typedef tdual_float_3d::t_dev_const_randomread t_float_3d_randomread; + + //Position Types //1d X_FLOAT array n typedef Kokkos::DualView tdual_xfloat_1d; diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h index 35a8bf56c5..d8af28d33a 100644 --- a/src/KOKKOS/math_special_kokkos.h +++ b/src/KOKKOS/math_special_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h index a3b95e837d..bcc7b558dc 100644 --- a/src/KOKKOS/meam_dens_final_kokkos.h +++ b/src/KOKKOS/meam_dens_final_kokkos.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h index 4342cc1ba1..31ac046dcf 100644 --- a/src/KOKKOS/meam_dens_init_kokkos.h +++ b/src/KOKKOS/meam_dens_init_kokkos.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h index 6cb4a1014e..b9c5cab021 100644 --- a/src/KOKKOS/meam_funcs_kokkos.h +++ b/src/KOKKOS/meam_funcs_kokkos.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_impl_kokkos.h b/src/KOKKOS/meam_impl_kokkos.h index be69f247be..bdd8728356 100644 --- a/src/KOKKOS/meam_impl_kokkos.h +++ b/src/KOKKOS/meam_impl_kokkos.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h index 1f289d6a4f..cc75023810 100644 --- a/src/KOKKOS/meam_kokkos.h +++ b/src/KOKKOS/meam_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/meam_setup_done_kokkos.h b/src/KOKKOS/meam_setup_done_kokkos.h index 8b705217b0..fa3cf7e085 100644 --- a/src/KOKKOS/meam_setup_done_kokkos.h +++ b/src/KOKKOS/meam_setup_done_kokkos.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index b421bcc825..9d894a344a 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -175,7 +175,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array, array = (typename TYPE::value_type **) smalloc(nbytes,name); for (int i = 0; i < n1; i++) { - if (n2==0) + if (n2 == 0) array[i] = nullptr; else array[i] = &data.h_view(i,0); @@ -194,7 +194,7 @@ template array = (typename TYPE::value_type **) smalloc(nbytes,name); for (int i = 0; i < n1; i++) { - if (n2==0) + if (n2 == 0) array[i] = nullptr; else array[i] = &h_data(i,0); @@ -202,6 +202,67 @@ template return data; } +template + TYPE create_kokkos(TYPE &data, HTYPE &h_data, int n1, int n2, int n3, + const char *name) +{ + data = TYPE(std::string(name),n1,n2,n3); + h_data = Kokkos::create_mirror_view(data); + return data; +} + +template +TYPE create_kokkos(TYPE &data, typename TYPE::value_type ***&array, + int n1, int n2, int n3, const char *name) +{ + data = TYPE(std::string(name),n1,n2); + bigint nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1; + array = (typename TYPE::value_type ***) smalloc(nbytes,name); + + for (int i = 0; i < n1; i++) { + if (n2 == 0) { + array[i] = nullptr; + } else { + nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n2; + array[i] = (typename TYPE::value_type **) smalloc(nbytes,name); + for (int j = 0; j < n2; j++) { + if (n3 == 0) + array[i][j] = nullptr; + else + array[i][j] = &data.h_view(i,j,0); + } + } + } + return data; +} + +template + TYPE create_kokkos(TYPE &data, HTYPE &h_data, + typename TYPE::value_type ***&array, int n1, int n2, int n3, + const char *name) +{ + data = TYPE(std::string(name),n1,n2); + h_data = Kokkos::create_mirror_view(data); + bigint nbytes = ((bigint) sizeof(typename TYPE::value_type **)) * n1; + array = (typename TYPE::value_type ***) smalloc(nbytes,name); + + for (int i = 0; i < n1; i++) { + if (n2 == 0) { + array[i] = nullptr; + } else { + nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n2; + array[i] = (typename TYPE::value_type **) smalloc(nbytes,name); + for (int j = 0; j < n2; j++) { + if (n3 == 0) + array[i][j] = nullptr; + else + array[i][j] = &data.h_view(i,j,0); + } + } + } + return data; +} + /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 2d array last dim must stay the same @@ -217,7 +278,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array, array = (typename TYPE::value_type**) srealloc(array,nbytes,name); for (int i = 0; i < n1; i++) - if (n2==0) + if (n2 == 0) array[i] = nullptr; else array[i] = &data.h_view(i,0); @@ -234,7 +295,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array, array = (typename TYPE::value_type **) smalloc(nbytes,name); for (int i = 0; i < n1; i++) - if (data.h_view.extent(1)==0) + if (data.h_view.extent(1) == 0) array[i] = nullptr; else array[i] = &data.h_view(i,0); @@ -254,7 +315,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array, array = (typename TYPE::value_type **) srealloc(array,nbytes,name); for (int i = 0; i < n1; i++) - if (data.h_view.extent(1)==0) + if (data.h_view.extent(1) == 0) array[i] = nullptr; else array[i] = &data.h_view(i,0); @@ -275,6 +336,22 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type** &array) array = nullptr; } +/* ---------------------------------------------------------------------- + destroy a 3d array +------------------------------------------------------------------------- */ + +template +void destroy_kokkos(TYPE data, typename TYPE::value_type*** &array) +{ + if (array == nullptr) return; + int n1 = data.extent(0); + for (int i = 0; i < n1; ++i) + sfree(array[i]); + data = TYPE(); + sfree(array); + array = nullptr; +} + /* ---------------------------------------------------------------------- reallocate Kokkos views without initialization deallocate first to reduce memory use diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index 53c4031f9b..d9a7088c3b 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index 4eded98003..40b97b4ab4 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index a590409c49..a492146731 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h index bf539aea3c..7c88707d8c 100644 --- a/src/KOKKOS/min_kokkos.h +++ b/src/KOKKOS/min_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 76ea522fa8..101502d023 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 67cfe9bcd1..bf0b886b0c 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/mliap_data_kokkos.cpp b/src/KOKKOS/mliap_data_kokkos.cpp new file mode 100644 index 0000000000..f9453301c7 --- /dev/null +++ b/src/KOKKOS/mliap_data_kokkos.cpp @@ -0,0 +1,341 @@ +// clang-format off +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) +------------------------------------------------------------------------- */ + +#include "mliap_data_kokkos.h" + +#include "atom_kokkos.h" +#include "kokkos_type.h" +#include "pair_mliap_kokkos.h" +#include "atom_masks.h" +#include "mliap_descriptor.h" +#include "lammps.h" +#include "kokkos.h" + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template +MLIAPDataKokkos::MLIAPDataKokkos(LAMMPS *lmp_in, int gradgradflag_in, int *map_in, + class MLIAPModel* model_in, + class MLIAPDescriptor* descriptor_in, + class PairMLIAPKokkos* pairmliap_in) : + MLIAPData(lmp_in, gradgradflag_in, map_in, model_in, descriptor_in, pairmliap_in), + k_pairmliap(pairmliap_in), + lmp(lmp_in) +{ + execution_space = ExecutionSpaceFromDevice::space; +} + +/* ---------------------------------------------------------------------- */ + +template +MLIAPDataKokkos::~MLIAPDataKokkos() { + memoryKK->destroy_kokkos(k_gradforce,gradforce); + memoryKK->destroy_kokkos(k_betas,betas); + memoryKK->destroy_kokkos(k_descriptors,descriptors); + memoryKK->destroy_kokkos(k_eatoms,eatoms); + memoryKK->destroy_kokkos(k_gamma_row_index,gamma_row_index); + memoryKK->destroy_kokkos(k_gamma_col_index,gamma_col_index); + memoryKK->destroy_kokkos(k_gamma,gamma); + memoryKK->destroy_kokkos(k_iatoms,iatoms); + memoryKK->destroy_kokkos(k_ielems,ielems); + memoryKK->destroy_kokkos(k_numneighs,numneighs); + memoryKK->destroy_kokkos(k_jatoms,jatoms); + memoryKK->destroy_kokkos(k_jelems,jelems); + memoryKK->destroy_kokkos(k_ij); + memoryKK->destroy_kokkos(k_rij,rij); + memoryKK->destroy_kokkos(k_graddesc,graddesc); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDataKokkos::generate_neighdata(class NeighList *list_in, int eflag_in, int vflag_in) { + + list = list_in; + + // grow nmax gradforce array if necessary + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memoryKK->destroy_kokkos(k_gradforce,gradforce); + memoryKK->create_kokkos(k_gradforce, gradforce, nmax, size_gradforce, "mliap_data:gradforce"); + } + + // clear gradforce array + + auto d_gradforce = k_gradforce.template view(); + Kokkos::deep_copy(d_gradforce, 0.); + + // grow arrays if necessary + + nlistatoms = list->inum; + if (nlistatoms_max < nlistatoms) { + memoryKK->destroy_kokkos(k_betas,betas); + memoryKK->create_kokkos(k_betas, betas, nlistatoms, ndescriptors, "mliap_data:betas"); + memoryKK->destroy_kokkos(k_descriptors,descriptors); + memoryKK->create_kokkos(k_descriptors, descriptors, nlistatoms, ndescriptors, "mliap_data:descriptors"); + memoryKK->destroy_kokkos(k_eatoms,eatoms); + memoryKK->create_kokkos(k_eatoms, eatoms, nlistatoms, "mliap_data:eatoms"); + nlistatoms_max = nlistatoms; + } + + // grow gamma arrays if necessary + + if (gradgradflag == 1) { + if (natomgamma_max < nlistatoms) { + memoryKK->destroy_kokkos(k_gamma_row_index,gamma_row_index); + memoryKK->create_kokkos(k_gamma_row_index, gamma_row_index, nlistatoms, gamma_nnz, "mliap_data:gamma_row_index"); + memoryKK->destroy_kokkos(k_gamma_col_index,gamma_col_index); + memoryKK->create_kokkos(k_gamma_col_index, gamma_col_index, nlistatoms, gamma_nnz, "mliap_data:gamma_col_index"); + memoryKK->destroy_kokkos(k_gamma,gamma); + memoryKK->create_kokkos(k_gamma, gamma, nlistatoms, gamma_nnz, "mliap_data:"); + natomgamma_max = nlistatoms; + } + } + atomKK->sync(execution_space,X_MASK | V_MASK | F_MASK | TYPE_MASK); + k_pairmliap->x = atomKK->k_x.view(); + k_pairmliap->v = atomKK->k_v.view(); + k_pairmliap->f = atomKK->k_f.view(); + + grow_neigharrays(); + + // Use the ielems memory for prefix scan and set it at the end to the i type + + auto d_iatoms = k_iatoms.template view(); + auto d_ielems = k_ielems.template view(); + auto d_ij = k_ij.template view(); + auto d_numneighs = k_numneighs.template view(); + auto d_jatoms = k_jatoms.template view(); + auto d_jelems= k_jelems.template view(); + auto d_rij= k_rij.template view(); + + NeighListKokkos* k_list = static_cast*>(list); + auto d_numneigh = k_list->d_numneigh; + auto d_neighbors = k_list->d_neighbors; + auto d_ilist = k_list->d_ilist; + auto d_cutsq=k_pairmliap->k_cutsq.template view(); + + AtomKokkos *atomKK = (AtomKokkos *) atom; + auto x = atomKK->k_x.view(); + auto type = atomKK->k_type.view(); + auto map=k_pairmliap->k_map.template view(); + + Kokkos::parallel_scan(nlistatoms, KOKKOS_LAMBDA (int ii, int &update, const bool final) { + if (final) + d_ij(ii) = update; + update += d_numneighs(ii); + }); + + Kokkos::parallel_for(nlistatoms, KOKKOS_LAMBDA (int ii) { + int ij = d_ij(ii); + const int i = d_ilist[ii]; + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + const int itype = type(i); + const int ielem = map(itype); + const int jnum = d_numneigh(i); + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const double delx = x(j,0) - xtmp; + const double dely = x(j,1) - ytmp; + const double delz = x(j,2) - ztmp; + const double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type(j); + const int jelem = map(jtype); + if (rsq < d_cutsq(itype,jtype)) { + d_jatoms(ij) = j; + d_jelems(ij) = jelem; + d_rij(ij, 0) = delx; + d_rij(ij, 1) = dely; + d_rij(ij, 2) = delz; + ij++; + } + } + d_iatoms[ii] = i; + d_ielems[ii] = ielem; + }); + + modified(execution_space, NUMNEIGHS_MASK | IATOMS_MASK | IELEMS_MASK | JATOMS_MASK | JELEMS_MASK | RIJ_MASK | IJ_MASK ); + eflag = eflag_in; + vflag = vflag_in; +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDataKokkos::grow_neigharrays() { + AtomKokkos *atomKK = (AtomKokkos *) atom; + + // grow neighbor arrays if necessary + + if (natomneigh_max < nlistatoms) { + natomneigh_max = nlistatoms; + + memoryKK->destroy_kokkos(k_iatoms,iatoms); + memoryKK->create_kokkos(k_iatoms, iatoms, natomneigh_max, "mliap_data:iatoms"); + memoryKK->destroy_kokkos(k_ielems,ielems); + memoryKK->create_kokkos(k_ielems, ielems, natomneigh_max, "mliap_data:ielems"); + memoryKK->destroy_kokkos(k_ij); + memoryKK->create_kokkos(k_ij, natomneigh_max, "mliap_data:ij"); + memoryKK->destroy_kokkos(k_numneighs,numneighs); + memoryKK->create_kokkos(k_numneighs, numneighs, natomneigh_max, "mliap_data:numneighs"); + } + + NeighListKokkos* k_list = static_cast*>(list); + auto d_numneigh = k_list->d_numneigh; + auto d_neighbors = k_list->d_neighbors; + auto d_ilist = k_list->d_ilist; + + auto x = atomKK->k_x.view(); + auto type = atomKK->k_type.view(); + auto d_cutsq=k_pairmliap->k_cutsq.template view(); + auto d_numneighs = k_numneighs.template view(); + Kokkos::parallel_reduce(nlistatoms, KOKKOS_LAMBDA (int ii, int &contrib) { + const int i = d_ilist[ii]; + int count=0; + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + const int itype = type(i); + const int jnum = d_numneigh(i); + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const double delx = x(j,0) - xtmp; + const double dely = x(j,1) - ytmp; + const double delz = x(j,2) - ztmp; + const double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type(j); + if (rsq < d_cutsq(itype,jtype)) + count++; + } + d_numneighs(ii) = count; + contrib += count; + }, nij_total); + modified(execution_space, NUMNEIGHS_MASK); + + if (nneigh_max < nij_total) { + memoryKK->destroy_kokkos(k_jatoms,jatoms); + memoryKK->create_kokkos(k_jatoms, jatoms, nij_total, "mliap_data:jatoms"); + memoryKK->destroy_kokkos(k_jelems,jelems); + memoryKK->create_kokkos(k_jelems, jelems, nij_total, "mliap_data:jelems"); + memoryKK->destroy_kokkos(k_rij,rij); + memoryKK->create_kokkos(k_rij, rij, nij_total, 3, "mliap_data:rij"); + + if (gradgradflag == 0){ + memoryKK->destroy_kokkos(k_graddesc,graddesc); + memoryKK->create_kokkos(k_graddesc, graddesc, nij_total, ndescriptors,3, "mliap_data:graddesc"); + } + nneigh_max = nij_total; + } +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDataKokkos::modified(ExecutionSpace space, unsigned int mask, bool ignore_auto_sync) { + if (space == Device) { + if (mask & IATOMS_MASK ) k_iatoms .modify(); + if (mask & IELEMS_MASK ) k_ielems .modify(); + if (mask & JATOMS_MASK ) k_jatoms .modify(); + if (mask & JELEMS_MASK ) k_jelems .modify(); + if (mask & IJ_MASK ) k_ij .modify(); + if (mask & BETAS_MASK ) k_betas .modify(); + if (mask & DESCRIPTORS_MASK ) k_descriptors .modify(); + if (mask & EATOMS_MASK ) k_eatoms .modify(); + if (mask & RIJ_MASK ) k_rij .modify(); + if (mask & GRADFORCE_MASK ) k_gradforce .modify(); + if (mask & GRADDESC_MASK ) k_graddesc .modify(); + if (mask & NUMNEIGHS_MASK ) k_numneighs .modify(); + if (mask & GAMMA_MASK_MASK ) k_gamma .modify(); + if (mask & GAMMA_ROW_MASK ) k_gamma_row_index.modify(); + if (mask & GAMMA_COL_MASK ) k_gamma_col_index.modify(); + + if (lmp->kokkos->auto_sync && !ignore_auto_sync) sync(Host, mask, true); + } else { + if (mask & IATOMS_MASK ) k_iatoms .modify(); + if (mask & IELEMS_MASK ) k_ielems .modify(); + if (mask & JATOMS_MASK ) k_jatoms .modify(); + if (mask & JELEMS_MASK ) k_jelems .modify(); + if (mask & IJ_MASK ) k_ij .modify(); + if (mask & BETAS_MASK ) k_betas .modify(); + if (mask & DESCRIPTORS_MASK ) k_descriptors .modify(); + if (mask & EATOMS_MASK ) k_eatoms .modify(); + if (mask & RIJ_MASK ) k_rij .modify(); + if (mask & GRADFORCE_MASK ) k_gradforce .modify(); + if (mask & GRADDESC_MASK ) k_graddesc .modify(); + if (mask & NUMNEIGHS_MASK ) k_numneighs .modify(); + if (mask & GAMMA_MASK_MASK ) k_gamma .modify(); + if (mask & GAMMA_ROW_MASK ) k_gamma_row_index.modify(); + if (mask & GAMMA_COL_MASK ) k_gamma_col_index.modify(); + if (lmp->kokkos->auto_sync && !ignore_auto_sync) sync(Device, mask, true); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDataKokkos::sync(ExecutionSpace space, unsigned int mask, bool ignore_auto_sync) { + + if (space == Device) { + if (lmp->kokkos->auto_sync && !ignore_auto_sync) modified(Host, mask, true); + if (mask & IATOMS_MASK ) k_iatoms .sync(); + if (mask & IELEMS_MASK ) k_ielems .sync(); + if (mask & JATOMS_MASK ) k_jatoms .sync(); + if (mask & JELEMS_MASK ) k_jelems .sync(); + if (mask & IJ_MASK ) k_ij .sync(); + if (mask & BETAS_MASK ) k_betas .sync(); + if (mask & DESCRIPTORS_MASK ) k_descriptors .sync(); + if (mask & EATOMS_MASK ) k_eatoms .sync(); + if (mask & RIJ_MASK ) k_rij .sync(); + if (mask & GRADFORCE_MASK ) k_gradforce .sync(); + if (mask & GRADDESC_MASK ) k_graddesc .sync(); + if (mask & NUMNEIGHS_MASK ) k_numneighs .sync(); + if (mask & GAMMA_MASK_MASK ) k_gamma .sync(); + if (mask & GAMMA_ROW_MASK ) k_gamma_row_index.sync(); + if (mask & GAMMA_COL_MASK ) k_gamma_col_index.sync(); + } else { + if (lmp->kokkos->auto_sync && !ignore_auto_sync) modified(Device, mask, true); + if (mask & IATOMS_MASK ) k_iatoms .sync(); + if (mask & IELEMS_MASK ) k_ielems .sync(); + if (mask & JATOMS_MASK ) k_jatoms .sync(); + if (mask & JELEMS_MASK ) k_jelems .sync(); + if (mask & IJ_MASK ) k_ij .sync(); + if (mask & BETAS_MASK ) k_betas .sync(); + if (mask & DESCRIPTORS_MASK ) k_descriptors .sync(); + if (mask & EATOMS_MASK ) k_eatoms .sync(); + if (mask & RIJ_MASK ) k_rij .sync(); + if (mask & GRADFORCE_MASK ) k_gradforce .sync(); + if (mask & GRADDESC_MASK ) k_graddesc .sync(); + if (mask & NUMNEIGHS_MASK ) k_numneighs .sync(); + if (mask & GAMMA_MASK_MASK ) k_gamma .sync(); + if (mask & GAMMA_ROW_MASK ) k_gamma_row_index.sync(); + if (mask & GAMMA_COL_MASK ) k_gamma_col_index.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +template class MLIAPDataKokkos; +#ifdef LMP_KOKKOS_GPU +template class MLIAPDataKokkos; +#endif +}// namespace diff --git a/src/KOKKOS/mliap_data_kokkos.h b/src/KOKKOS/mliap_data_kokkos.h new file mode 100644 index 0000000000..ba81e2a226 --- /dev/null +++ b/src/KOKKOS/mliap_data_kokkos.h @@ -0,0 +1,87 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) +------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_DATA_KOKKOS_H +#define LMP_MLIAP_DATA_KOKKOS_H + +#include "mliap_data.h" + +#include "kokkos_type.h" +#include "memory_kokkos.h" +#include "pair_mliap_kokkos.h" +#include "pointers.h" + +namespace LAMMPS_NS { +// clang-format off +enum { + IATOMS_MASK = 0x00000001, + IELEMS_MASK = 0x00000002, + JATOMS_MASK = 0x00000004, + JELEMS_MASK = 0x00000008, + IJ_MASK = 0x00000010, + BETAS_MASK = 0x00000020, + DESCRIPTORS_MASK = 0x00000040, + EATOMS_MASK = 0x00000080, + RIJ_MASK = 0x00000100, + GRADFORCE_MASK = 0x00000200, + GRADDESC_MASK = 0x00000400, + NUMNEIGHS_MASK = 0x00000800, + GAMMA_MASK_MASK = 0x00001000, + GAMMA_ROW_MASK = 0x00002000, + GAMMA_COL_MASK = 0x00004000, +}; +// clang-format on + +template class MLIAPDataKokkos : public MLIAPData { + public: + MLIAPDataKokkos(class LAMMPS *, int, int *, class MLIAPModel *, class MLIAPDescriptor *, + class PairMLIAPKokkos * = nullptr); + ~MLIAPDataKokkos() override; + ExecutionSpace execution_space; + + void generate_neighdata(class NeighList *, int = 0, int = 0) override; + void grow_neigharrays() override; + + void modified(ExecutionSpace space, unsigned int mask, bool ignore_auto_sync = false); + + void sync(ExecutionSpace space, unsigned int mask, bool ignore_auto_sync = false); + + PairMLIAPKokkos *k_pairmliap; + + DAT::tdual_int_1d k_iatoms; // index of each atom + DAT::tdual_int_1d k_ielems; // element of each atom + DAT::tdual_int_1d k_jatoms; // index of each neighbor + DAT::tdual_int_1d k_jelems; // element of each neighbor + DAT::tdual_int_1d k_ij; // Start location for each particle + DAT::tdual_float_2d k_betas; // betas for all atoms in list + DAT::tdual_float_2d k_descriptors; // descriptors for all atoms in list + DAT::tdual_float_1d k_eatoms; // energies for all atoms in list + DAT::tdual_float_2d k_rij; // distance vector of each neighbor + DAT::tdual_float_2d k_gradforce; + DAT::tdual_float_3d k_graddesc; // descriptor gradient w.r.t. each neighbor + DAT::tdual_int_1d k_numneighs; // neighbors count for each atom + DAT::tdual_float_2d k_gamma; // gamma element + DAT::tdual_int_2d k_gamma_row_index; // row (parameter) index + DAT::tdual_int_2d k_gamma_col_index; // column (descriptor) index + + int nij_total; + + protected: + class LAMMPS *lmp; +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/KOKKOS/mliap_descriptor_kokkos.h b/src/KOKKOS/mliap_descriptor_kokkos.h new file mode 100644 index 0000000000..cb02a81648 --- /dev/null +++ b/src/KOKKOS/mliap_descriptor_kokkos.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) +------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_DESCRIPTOR_KOKKOS_H +#define LMP_MLIAP_DESCRIPTOR_KOKKOS_H + +#include "kokkos_type.h" +#include "memory_kokkos.h" +#include "mliap_descriptor.h" +#include "pointers.h" + +namespace LAMMPS_NS { +template class MLIAPDescriptorKokkos : virtual protected Pointers { + public: + MLIAPDescriptorKokkos(LAMMPS *lmp, MLIAPDescriptor *descriptor_in) : + Pointers(lmp), descriptor(descriptor_in) + { + memoryKK->destroy_kokkos(k_wjelem); + } + + void init_data() + { + int num_elems = descriptor->nelements; + memoryKK->destroy_kokkos(k_wjelem); + memoryKK->create_kokkos(k_wjelem, num_elems, "MLIAPDescriptorKokkos::k_wjelem"); + for (int i = 0; i < num_elems; ++i) k_wjelem.h_view(i) = descriptor->wjelem[i]; + k_wjelem.modify(); + k_wjelem.sync(); + } + + virtual ~MLIAPDescriptorKokkos() + { + memoryKK->destroy_kokkos(k_wjelem); + } + + MLIAPDescriptor *descriptor; + DAT::tdual_float_1d k_wjelem; +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp new file mode 100644 index 0000000000..177ddff80e --- /dev/null +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.cpp @@ -0,0 +1,275 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#include "mliap_descriptor_so3_kokkos.h" + +#include "atom_kokkos.h" +#include "comm.h" +#include "error.h" +#include "memory.h" +#include "mliap_data_kokkos.h" +#include "mliap_so3_kokkos.h" +#include "pair_mliap.h" +#include "tokenizer.h" + +#include + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 +#define MAXWORD 3 + +/* ---------------------------------------------------------------------- */ +template +MLIAPDescriptorSO3Kokkos::MLIAPDescriptorSO3Kokkos(LAMMPS *lmp, char *paramfilename) + // TODO: why take self as param, shouldn't be needed + : Pointers(lmp), MLIAPDescriptorSO3(lmp, paramfilename), MLIAPDescriptorKokkos(lmp, this) +{ + // TODO: the MLIAP_SO3 object likely needs a kokkos-ified version + so3ptr_kokkos = new MLIAP_SO3Kokkos(lmp, rcutfac, lmax, nmax, alpha); +} + +/* ---------------------------------------------------------------------- */ + +template +MLIAPDescriptorSO3Kokkos::~MLIAPDescriptorSO3Kokkos() +{ +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDescriptorSO3Kokkos::compute_descriptors(class MLIAPData *data_) +{ + auto data = static_cast*>(data_); + so3ptr_kokkos->spectrum(data->nlistatoms, data->k_numneighs, data->k_jelems, this->k_wjelem, data->k_rij, data->k_ij, + nmax, lmax, rcutfac, alpha, data->nij_total, data->ndescriptors); + + Kokkos::deep_copy(data->k_descriptors.template view(), so3ptr_kokkos->m_plist_r); + Kokkos::deep_copy(data->k_descriptors.h_view, so3ptr_kokkos->m_plist_r); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDescriptorSO3Kokkos::compute_forces(class MLIAPData *data_) +{ + auto data = static_cast*>(data_); + int npairs = data->nij_total; + auto d_numneighs = data->k_numneighs.template view(); + so3ptr_kokkos->spectrum_dxdr(data->nlistatoms, data->k_numneighs, data->k_jelems, this->k_wjelem, data->k_rij, data->k_ij, + nmax, lmax, rcutfac, alpha, npairs, data->ndescriptors); + + auto d_f = atomKK->k_f.view(); + auto d_iatoms = data->k_iatoms.template view(); + auto d_jatoms = data->k_jatoms.template view(); + auto d_betas = data->k_betas.template view(); + auto d_rij = data->k_rij.template view(); + auto d_ij = data->k_ij.template view(); + auto ndescriptors = data->ndescriptors; + auto d_dplist_r = so3ptr_kokkos->k_dplist_r; + auto vflag=data->vflag; + int vflag_either=data->k_pairmliap->vflag_either, vflag_global=data->pairmliap->vflag_global, vflag_atom=data->pairmliap->vflag_atom; + auto d_vatom = data->k_pairmliap->k_vatom.template view(); + Kokkos::View virial("virial"); + data->k_pairmliap->k_vatom.template modify(); + data->k_pairmliap->k_vatom.template sync(); + Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA(int ii) { + double fij[3]; + const int i = d_iatoms(ii); + + // ensure rij, inside, wj, and rcutij are of size jnum + + const int jnum = d_numneighs(ii); + int ij = d_ij(ii); // use precomputed ij to break loop dependency + for (int jj = 0; jj < jnum; jj++) { + int j = d_jatoms(ij); + + for (int ir = 0; ir < 3; ir++) { + fij[ir] = 0.0; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + fij[ir] += d_betas(ii, icoeff) * + d_dplist_r(ij,icoeff, ir); + } + } + + Kokkos::atomic_add(&d_f(i, 0),fij[0]); + Kokkos::atomic_add(&d_f(i, 1),fij[1]); + Kokkos::atomic_add(&d_f(i, 2),fij[2]); + Kokkos::atomic_add(&d_f(j, 0),-fij[0]); + Kokkos::atomic_add(&d_f(j, 1),-fij[1]); + Kokkos::atomic_add(&d_f(j, 2),-fij[2]); + + if (vflag) { + v_tally(vflag_either, vflag_global, vflag_atom, i, j, ij, fij, d_rij, virial, d_vatom); + } + ij++; + } + }); + + if (vflag) { + if (vflag_global) { + Kokkos::View h_virial("h_virial"); + Kokkos::deep_copy(h_virial,virial); + for (int i=0;i<6;++i) + data->k_pairmliap->virial[i]+=h_virial[i]; + } + if (vflag_atom) { + data->k_pairmliap->k_vatom.template modify(); + data->k_pairmliap->k_vatom.template sync(); + } + } +} + +/* ---------------------------------------------------------------------- + add virial contribution into global and per-atom accumulators +------------------------------------------------------------------------- */ +template +template +KOKKOS_INLINE_FUNCTION +void MLIAPDescriptorSO3Kokkos::v_tally(int vflag_either, int vflag_global, int vflag_atom, int i, int j, int ij, + double *fij, ViewType rij, Kokkos::View virial, ViewType vatom) +{ + double v[6]; + if (vflag_either) { + v[0] = -rij(ij,0)*fij[0]; + v[1] = -rij(ij,1)*fij[1]; + v[2] = -rij(ij,2)*fij[2]; + v[3] = -rij(ij,0)*fij[1]; + v[4] = -rij(ij,0)*fij[2]; + v[5] = -rij(ij,1)*fij[2]; + if (vflag_global) { + Kokkos::atomic_add(&virial[0], v[0]); + Kokkos::atomic_add(&virial[1], v[1]); + Kokkos::atomic_add(&virial[2], v[2]); + Kokkos::atomic_add(&virial[3], v[3]); + Kokkos::atomic_add(&virial[4], v[4]); + Kokkos::atomic_add(&virial[5], v[5]); + } + if (vflag_atom) { + Kokkos::atomic_add(&vatom(i,0), 0.5*v[0]); + Kokkos::atomic_add(&vatom(i,1), 0.5*v[1]); + Kokkos::atomic_add(&vatom(i,2), 0.5*v[2]); + Kokkos::atomic_add(&vatom(i,3), 0.5*v[3]); + Kokkos::atomic_add(&vatom(i,4), 0.5*v[4]); + Kokkos::atomic_add(&vatom(i,5), 0.5*v[5]); + + Kokkos::atomic_add(&vatom(j,0), 0.5*v[0]); + Kokkos::atomic_add(&vatom(j,1), 0.5*v[1]); + Kokkos::atomic_add(&vatom(j,2), 0.5*v[2]); + Kokkos::atomic_add(&vatom(j,3), 0.5*v[3]); + Kokkos::atomic_add(&vatom(j,4), 0.5*v[4]); + Kokkos::atomic_add(&vatom(j,5), 0.5*v[5]); + } + } +} +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDescriptorSO3Kokkos::compute_force_gradients(class MLIAPData *data_) +{ + error->all(FLERR,"This has not been tested in cuda/kokkos"); + + auto data = static_cast*>(data_); + int npairs = data->nij_total; + so3ptr_kokkos->spectrum_dxdr(data->nlistatoms, data->k_numneighs, data->k_jelems, this->k_wjelem, data->k_rij, data->k_ij, + nmax, lmax, rcutfac, alpha, npairs, data->ndescriptors); + auto d_dplist_r = so3ptr_kokkos->k_dplist_r; + auto d_gradforce = data->k_gradforce.template view(); + auto d_gamma = data->k_gamma.template view(); + auto d_gamma_row_index = data->k_gamma_row_index.template view(); + auto d_gamma_col_index = data->k_gamma_col_index.template view(); + auto d_jatoms = data->k_jatoms.template view(); + auto d_ij = data->k_ij.template view(); + auto d_numneighs = data->k_numneighs.template view(); + auto d_iatoms = data->k_iatoms.template view(); + + auto yoffset = data->yoffset, zoffset = data->zoffset, gamma_nnz = data->gamma_nnz; + + Kokkos::parallel_for (data->nlistatoms, KOKKOS_LAMBDA (int ii) { + const int i = d_iatoms(ii); + + // insure rij, inside, wj, and rcutij are of size jnum + + const int jnum = d_numneighs(ii); + int ij = d_ij(ii); + for (int jj = 0; jj < jnum; jj++) { + int j = d_jatoms(ij); + + for (int inz = 0; inz < gamma_nnz; inz++) { + const int l = d_gamma_row_index(ii, inz); + const int k = d_gamma_col_index(ii, inz); + + Kokkos::atomic_add(&d_gradforce(i, l), + + d_gamma(ii, inz) * d_dplist_r(ij, k, 0)); + Kokkos::atomic_add(&d_gradforce(i, l + yoffset), + + d_gamma(ii, inz) * d_dplist_r(ij, k, 1)); + Kokkos::atomic_add(&d_gradforce(i, l + zoffset), + + d_gamma(ii, inz) * d_dplist_r(ij, k, 2)); + Kokkos::atomic_add(&d_gradforce(j, l), - + d_gamma(ii, inz) * d_dplist_r(ij, k, 0)); + Kokkos::atomic_add(&d_gradforce(j, l + yoffset), - + d_gamma(ii, inz) * d_dplist_r(ij, k, 1)); + Kokkos::atomic_add(&d_gradforce(j, l + zoffset), - + d_gamma(ii, inz) * d_dplist_r(ij, k, 2)); + } + ij++; + } + }); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDescriptorSO3Kokkos::compute_descriptor_gradients(class MLIAPData *data_) +{ + auto data = static_cast*>(data_); + bigint npairs = data->nij_total; + so3ptr_kokkos->spectrum_dxdr(data->nlistatoms, data->k_numneighs, data->k_jelems, this->k_wjelem, data->k_rij, data->k_ij, + nmax, lmax, rcutfac, alpha, npairs, data->ndescriptors); + auto graddesc = data->k_graddesc.template view(); + Kokkos::deep_copy(graddesc, so3ptr_kokkos->k_dplist_r); + Kokkos::deep_copy(data->k_graddesc.h_view, graddesc); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPDescriptorSO3Kokkos::init() +{ + so3ptr_kokkos->init(); + MLIAPDescriptorKokkos::init_data(); +} + +/* ---------------------------------------------------------------------- */ + +template +double MLIAPDescriptorSO3Kokkos::memory_usage() +{ + double bytes = MLIAPDescriptor::memory_usage(); + bytes += so3ptr_kokkos->memory_usage(); + + return bytes; +} + +namespace LAMMPS_NS { +template class MLIAPDescriptorSO3Kokkos; +#ifdef LMP_KOKKOS_GPU +template class MLIAPDescriptorSO3Kokkos; +#endif +} diff --git a/src/KOKKOS/mliap_descriptor_so3_kokkos.h b/src/KOKKOS/mliap_descriptor_so3_kokkos.h new file mode 100644 index 0000000000..aea4540632 --- /dev/null +++ b/src/KOKKOS/mliap_descriptor_so3_kokkos.h @@ -0,0 +1,51 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_DESCRIPTOR_SO3_KOKKOS_H +#define LMP_MLIAP_DESCRIPTOR_SO3_KOKKOS_H + +#include "mliap_descriptor_kokkos.h" +#include "mliap_descriptor_so3.h" +#include "mliap_so3_kokkos.h" + +namespace LAMMPS_NS { +template +class MLIAPDescriptorSO3Kokkos : + public MLIAPDescriptorSO3, + public MLIAPDescriptorKokkos { + public: + MLIAPDescriptorSO3Kokkos(LAMMPS *, char *); + ~MLIAPDescriptorSO3Kokkos() override; + + void compute_descriptors(class MLIAPData *) override; + void compute_forces(class MLIAPData *) override; + void compute_force_gradients(class MLIAPData *) override; + void compute_descriptor_gradients(class MLIAPData *) override; + void init() override; + double memory_usage() override; + + protected: + template + KOKKOS_FUNCTION static void v_tally(int vflag_either, int vflag_global, int vflag_atom, int i, + int j, int ij, double *fij, ViewType rij, + Kokkos::View virial, ViewType vatom); + class MLIAP_SO3Kokkos *so3ptr_kokkos; + + // inherited from non-Kokkos class +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/KOKKOS/mliap_model_kokkos.h b/src/KOKKOS/mliap_model_kokkos.h new file mode 100644 index 0000000000..792bad4e48 --- /dev/null +++ b/src/KOKKOS/mliap_model_kokkos.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_MODEL_KOKKOS_H +#define LMP_MLIAP_MODEL_KOKKOS_H + +#include "kokkos_type.h" +#include "memory_kokkos.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +template class MLIAPModelKokkos : protected Pointers { + public: + MLIAPModelKokkos(LAMMPS *lmp, MLIAPModel *model_in) : Pointers(lmp), model(model_in) {} + virtual ~MLIAPModelKokkos() + { + memoryKK->destroy_kokkos(k_coeffelem); + model->coeffelem = nullptr; + } + + void set_k_coeffelem() + { + double **tmp = nullptr; + memoryKK->destroy_kokkos(k_coeffelem); + memoryKK->create_kokkos(k_coeffelem, tmp, model->nelements, model->nparams, + "MLIAPModelKokkos::coeffelem"); + for (int i = 0; i < model->nelements; ++i) + for (int j = 0; j < model->nparams; ++j) tmp[i][j] = model->coeffelem[i][j]; + delete model->coeffelem; + model->coeffelem = tmp; + k_coeffelem.modify(); + k_coeffelem.sync(); + } + + MLIAPModel *model; + DAT::tdual_float_2d k_coeffelem; +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/KOKKOS/mliap_model_linear_kokkos.cpp b/src/KOKKOS/mliap_model_linear_kokkos.cpp new file mode 100644 index 0000000000..14166ab3cd --- /dev/null +++ b/src/KOKKOS/mliap_model_linear_kokkos.cpp @@ -0,0 +1,99 @@ +// clang-format off +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#include "mliap_model_linear_kokkos.h" + +#include "mliap_data_kokkos.h" +#include "error.h" + +using namespace LAMMPS_NS; + +template +MLIAPModelLinearKokkos::MLIAPModelLinearKokkos(LAMMPS *lmp, char *args) : + MLIAPModelLinear(lmp,args), + MLIAPModelKokkos(lmp, this) +{ + if (args) MLIAPModelKokkos::set_k_coeffelem(); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPModelLinearKokkos::compute_gradients(class MLIAPData *data) +{ + MLIAPDataKokkos *k_data = (MLIAPDataKokkos*)(data); + + // read but never changes + auto d_coeffelem = this->k_coeffelem.template view(); + + // read + auto d_ielems = k_data->k_ielems.template view(); + auto d_descriptors = k_data->k_descriptors.template view(); + + // written + auto d_betas = k_data->k_betas.template view(); + auto d_eatoms = k_data->k_eatoms.template view(); + + const auto eflag = data->eflag; + const int ndescriptors=data->ndescriptors; + + Kokkos::parallel_reduce(data->nlistatoms, KOKKOS_LAMBDA (int ii, double &update) { + const int ielem = d_ielems(ii); + + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + d_betas(ii,icoeff) = d_coeffelem(ielem,icoeff+1); + + // add in contributions to global and per-atom energy + // this is optional and has no effect on force calculation + if (eflag) { + // energy of atom I + double etmp = d_coeffelem(ielem,0); + + // E_i = beta.B_i + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + etmp += d_coeffelem(ielem,icoeff+1)*d_descriptors(ii, icoeff); + update += etmp; + d_eatoms(ii) = etmp; + } + }, data->energy); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPModelLinearKokkos::compute_gradgrads(class MLIAPData *data) +{ + MLIAPModelLinear::compute_gradgrads(data); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAPModelLinearKokkos::compute_force_gradients(class MLIAPData *data) +{ + MLIAPModelLinear::compute_force_gradients(data); +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class MLIAPModelLinearKokkos; +#ifdef LMP_KOKKOS_GPU +template class MLIAPModelLinearKokkos; +#endif +} diff --git a/src/KOKKOS/mliap_model_linear_kokkos.h b/src/KOKKOS/mliap_model_linear_kokkos.h new file mode 100644 index 0000000000..829e3c4039 --- /dev/null +++ b/src/KOKKOS/mliap_model_linear_kokkos.h @@ -0,0 +1,37 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_MODEL_LINEAR_KOKKOS_H +#define LMP_MLIAP_MODEL_LINEAR_KOKKOS_H + +#include "mliap_model_linear.h" + +#include "mliap_model_kokkos.h" + +namespace LAMMPS_NS { + +template +class MLIAPModelLinearKokkos : public MLIAPModelLinear, public MLIAPModelKokkos { + public: + MLIAPModelLinearKokkos(LAMMPS *, char * = nullptr); + + void compute_gradients(class MLIAPData *) override; + void compute_gradgrads(class MLIAPData *) override; + void compute_force_gradients(class MLIAPData *) override; +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/KOKKOS/mliap_so3_kokkos.cpp b/src/KOKKOS/mliap_so3_kokkos.cpp new file mode 100644 index 0000000000..128e0f0a0c --- /dev/null +++ b/src/KOKKOS/mliap_so3_kokkos.cpp @@ -0,0 +1,1194 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#include "mliap_so3_kokkos.h" + +#include "error.h" +#include "math_const.h" +#include "math_special_kokkos.h" +#include "memory.h" +#include "memory_kokkos.h" +#include "mliap_so3_math.h" + +#include + +using namespace SO3Math; +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecialKokkos; + +#define SMALL 1.0e-8 + +/* ---------------------------------------------------------------------- */ + +template +MLIAP_SO3Kokkos::MLIAP_SO3Kokkos(LAMMPS *lmp, double vrcut, int vlmax, int vnmax, double valpha) : Pointers(lmp) +{ + m_rcut = vrcut; + m_alpha = valpha; + m_lmax = vlmax; + m_nmax = vnmax; + compute_ncoeff(); + + m_Nmax = (m_nmax + m_lmax + 1) * 10; + m_numYlms = (m_lmax + 1) * (m_lmax + 1); + + m_init_arrays = 0; + m_dfac_l1 = m_dfac_l2 = 0; + m_pfac_l1 = m_pfac_l2 = 0; + m_idxu_count = m_idxy_count = 0; + alloc_init = alloc_arrays = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +template +MLIAP_SO3Kokkos::~MLIAP_SO3Kokkos() +{ + memoryKK->destroy_kokkos(m_ellpl1); + memoryKK->destroy_kokkos(m_ellm1); + memoryKK->destroy_kokkos(m_pfac); + memoryKK->destroy_kokkos(m_Ylms); + memoryKK->destroy_kokkos(m_dfac0); + memoryKK->destroy_kokkos(m_dfac1); + memoryKK->destroy_kokkos(m_dfac2); + memoryKK->destroy_kokkos(m_dfac3); + memoryKK->destroy_kokkos(m_dfac4); + memoryKK->destroy_kokkos(m_dfac5); + memoryKK->destroy_kokkos(m_w); + memoryKK->destroy_kokkos(m_g_array); + + memoryKK->destroy_kokkos(m_rootpq); + memoryKK->destroy_kokkos(m_idxu_block); + memoryKK->destroy_kokkos(m_idxylm); + + memoryKK->destroy_kokkos(m_rip_array); + memoryKK->destroy_kokkos(m_rip_darray); + + memoryKK->destroy_kokkos(m_sbes_array); + memoryKK->destroy_kokkos(m_sbes_darray); + + memoryKK->destroy_kokkos(m_plist_r); + + memoryKK->destroy_kokkos(m_ulist_r); + memoryKK->destroy_kokkos(m_ulist_i); + + memoryKK->destroy_kokkos(m_dYlm_r); + memoryKK->destroy_kokkos(m_dYlm_i); + + memoryKK->destroy_kokkos(k_dplist_r); + + memoryKK->destroy_kokkos(m_dclist); + + memoryKK->destroy_kokkos(m_clisttot_r); + memoryKK->destroy_kokkos(m_clisttot_i); + + t_numneighs = int_1d(); + t_jelems = int_1d(); + t_wjelem = float_1d(); + t_rij = float_2d(); + t_ij = int_1d(); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::compute_ncoeff() +{ + ncoeff = m_nmax * (m_nmax + 1) * (m_lmax + 1) / 2; +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::init() +{ + int totali; + + totali = m_lmax + 1; + memoryKK->destroy_kokkos(m_ellpl1); + memoryKK->create_kokkos(m_ellpl1, totali, "MLIAP_SO3Kokkos:m_ellpl1"); + memoryKK->destroy_kokkos(m_ellm1); + memoryKK->create_kokkos(m_ellm1, totali, "MLIAP_SO3Kokkos:m_ellm1"); + alloc_init = 2.0 * totali * sizeof(double); + using range=Kokkos::RangePolicy; + auto ellpl1 = m_ellpl1, ellm1 = m_ellm1; + + Kokkos::parallel_for(range(0,m_lmax), KOKKOS_LAMBDA (int ll) { + int l=ll+1; + ellpl1[l] = get_sum(0, l + 2, 1, 2); + ellm1[l] = get_sum(0, l, 1, 2); + }); + + double pfac1 = 1.0 / 4.0 / MY_PI; + m_pfac_l1 = m_lmax + 2; + m_pfac_l2 = (m_lmax + 2) * (m_lmax + 2) + 1; + totali = m_pfac_l1 * m_pfac_l2; + memoryKK->destroy_kokkos(m_pfac); + memoryKK->create_kokkos(m_pfac, totali, "MLIAP_SO3Kokkos:m_pfac"); + memoryKK->destroy_kokkos(m_Ylms); + memoryKK->create_kokkos(m_Ylms, totali, "MLIAP_SO3Kokkos:m_Ylms"); + alloc_init += 2 * totali * sizeof(double); + + auto pfac = m_pfac, Ylms = m_Ylms; + auto pfac_l2 = m_pfac_l2, lmax = m_lmax; + // Serial but just to make sure run with device memory + Kokkos::parallel_for(range(0,1), KOKKOS_LAMBDA (int ) { + int i=0; + for (int l = 0; l < lmax + 2; l++) + for (int m = -l; m < l + 1; m++) { + pfac[l * pfac_l2 + m] = sqrt((2.0 * l + 1.0) * pfac1) * powsign(m); + Ylms[i] = pfac[l * pfac_l2 + m]; + i += 1; + } + }); + + m_dfac_l1 = m_lmax + 1; + m_dfac_l2 = m_numYlms + 1; + totali = m_dfac_l1 * m_dfac_l2; + memoryKK->destroy_kokkos(m_dfac0); + memoryKK->create_kokkos(m_dfac0, totali, "MLIAP_SO3Kokkos:m_dfac0"); + memoryKK->destroy_kokkos(m_dfac1); + memoryKK->create_kokkos(m_dfac1, totali, "MLIAP_SO3Kokkos:m_dfac1"); + memoryKK->destroy_kokkos(m_dfac2); + memoryKK->create_kokkos(m_dfac2, totali, "MLIAP_SO3Kokkos:m_dfac2"); + memoryKK->destroy_kokkos(m_dfac3); + memoryKK->create_kokkos(m_dfac3, totali, "MLIAP_SO3Kokkos:m_dfac3"); + memoryKK->destroy_kokkos(m_dfac4); + memoryKK->create_kokkos(m_dfac4, totali, "MLIAP_SO3Kokkos:m_dfac4"); + memoryKK->destroy_kokkos(m_dfac5); + memoryKK->create_kokkos(m_dfac5, totali, "MLIAP_SO3Kokkos:m_dfac5"); + alloc_init += 6.0 * totali * sizeof(double); + + auto dfac0 = m_dfac0,dfac1 = m_dfac1,dfac2 = m_dfac2,dfac3 = m_dfac3,dfac4 = m_dfac4,dfac5 = m_dfac5; + auto dfac_l2 = m_dfac_l2; + + Kokkos::parallel_for(range(0,m_lmax), KOKKOS_LAMBDA (int ll) { + int l = ll+1; + for (int m = -l; m < l + 1; m++) { + dfac0[l * dfac_l2 + m] = + -sqrt(((l + 1.0) * (l + 1.0) - m * m) / (2.0 * l + 1.0) / (2.0 * l + 3.0)) * l; + dfac1[l * dfac_l2 + m] = + sqrt((l * l - m * m) / (2.0 * l - 1.0) / (2.0 * l + 1.0)) * (l + 1.0); + dfac2[l * dfac_l2 + m] = + -sqrt((l + m + 1.0) * (l + m + 2.0) / 2.0 / (2.0 * l + 1.0) / (2.0 * l + 3.0)) * l; + dfac3[l * dfac_l2 + m] = + sqrt((l - m - 1.0) * (l - m) / 2.0 / (2.0 * l - 1.0) / (2.0 * l + 1.0)) * (l + 1.0); + dfac4[l * dfac_l2 + m] = + -sqrt((l - m + 1.0) * (l - m + 2.0) / 2.0 / (2.0 * l + 1.0) / (2.0 * l + 3.0)) * l; + dfac5[l * dfac_l2 + m] = + sqrt((l + m - 1.0) * (l + m) / 2.0 / (2.0 * l - 1.0) / (2.0 * l + 1.0)) * (l + 1.0); + } + }); + + totali = m_nmax * m_nmax; + memoryKK->destroy_kokkos(m_w); + memoryKK->create_kokkos(m_w, totali, "MLIAP_SO3Kokkos:w"); + alloc_init += totali * sizeof(double); + + totali = m_nmax * m_Nmax; + memoryKK->destroy_kokkos(m_g_array); + memoryKK->create_kokkos(m_g_array, totali, "MLIAP_SO3Kokkos:g_array"); + alloc_init += totali * sizeof(double); + + { + Kokkos::View w("w", m_nmax * m_nmax), g_array("g_array", m_nmax * m_Nmax); + compute_W(m_nmax, w.data()); + init_garray(m_nmax, m_lmax, m_rcut, m_alpha, w.data(), m_nmax, g_array.data(), m_Nmax); + Kokkos::deep_copy(m_w,w); + Kokkos::deep_copy(m_g_array,g_array); + } + + int twolmax; + twolmax = 2 * (m_lmax + 1); + int m_ldim = twolmax + 1; + totali = m_ldim * m_ldim; + memoryKK->destroy_kokkos(m_rootpq); + memoryKK->create_kokkos(m_rootpq, totali, "MLIAP_SO3Kokkos:rootpq"); + alloc_init += totali * sizeof(double); + + auto rootpq=m_rootpq; + auto ldim=m_ldim; + Kokkos::parallel_for(range(1,m_ldim), KOKKOS_LAMBDA (int p) { + for (int q = 1; q < ldim; q++) + rootpq[p * ldim + q] = sqrt(static_cast(p) / q); + }); + + memoryKK->destroy_kokkos(m_idxu_block); + memoryKK->create_kokkos(m_idxu_block, m_ldim, "MLIAP_SO3Kokkos:idxu_bloc"); + alloc_init += totali * sizeof(double); + + totali = square(m_lmax + 2); + memoryKK->destroy_kokkos(m_idxylm); + memoryKK->create_kokkos(m_idxylm, totali, "MLIAP_SO3Kokkos:idxylm"); + alloc_init += totali * sizeof(double); + + Kokkos::View idxu_block("idxu_block",m_ldim); + Kokkos::View idxylm("idxylm",totali); + m_idxu_count = m_idxy_count = 0; + for (int l = 0; l < m_ldim; l++) { + idxu_block[l] = m_idxu_count; + for (int mb = 0; mb < l + 1; mb++) + for (int ma = 0; ma < l + 1; ma++) { + if (l % 2 == 0 && ma == l / 2) { + idxylm[m_idxy_count] = m_idxu_count; + m_idxy_count += 1; + } + m_idxu_count += 1; + } + } + Kokkos::deep_copy(m_idxu_block,idxu_block); + Kokkos::deep_copy(m_idxylm,idxylm); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::init_arrays(int nlocal, int ncoefs) +{ + + { + // sum up the temp memory space per particle + int sum_of_temps=0; + //ulist_r and i + sum_of_temps += m_idxu_count*2; + //m_dYlm_r + sum_of_temps += m_numYlms * 3 * 2; + //m_clisttot_r + sum_of_temps += m_nmax * m_numYlms * 2; + // k_dclist + sum_of_temps += m_nmax * m_numYlms * 3 * 2; + m_chunk_size = m_temp_memory_size/(sum_of_temps * sizeof(double)); + } + + int totali = nlocal * ncoefs; + if ( nlocal > (int)m_plist_r.extent(0)) { + memoryKK->destroy_kokkos(m_plist_r); + memoryKK->create_kokkos(m_plist_r, nlocal, ncoefs, "MLIAP_SO3Kokkos:m_plist_r"); + alloc_arrays = totali * sizeof(double); + } + + int num_of_temp = std::min(nlocal, m_chunk_size); + if ((int)m_ulist_r.extent(0) < num_of_temp ) { + totali = m_idxu_count; + memoryKK->destroy_kokkos(m_ulist_r); + memoryKK->create_kokkos(m_ulist_r, num_of_temp, totali, "MLIAP_SO3Kokkos:m_ulist_r"); + memoryKK->destroy_kokkos(m_ulist_i); + memoryKK->create_kokkos(m_ulist_i, num_of_temp, totali, "MLIAP_SO3Kokkos:m_ulist_i"); + alloc_arrays += 2.0 * totali * num_of_temp * sizeof(double); + + totali = m_numYlms * 3; + memoryKK->destroy_kokkos(m_dYlm_r); + memoryKK->create_kokkos(m_dYlm_r, num_of_temp, m_numYlms, 3, "MLIAP_SO3Kokkos:m_dYlm_r"); + memoryKK->destroy_kokkos(m_dYlm_i); + memoryKK->create_kokkos(m_dYlm_i, num_of_temp, m_numYlms, 3, "MLIAP_SO3Kokkos:m_dYlm_i"); + alloc_arrays += 2.0 * m_numYlms * 3 * num_of_temp * sizeof(double); + + memoryKK->destroy_kokkos(m_dclist); + memoryKK->create_kokkos(m_dclist, num_of_temp, m_nmax, m_numYlms, 3, "MLIAP_SO3Kokkos:k_dclist_r"); + alloc_arrays += m_nmax * m_numYlms * 3 * num_of_temp* sizeof(double); + + memoryKK->destroy_kokkos(m_clisttot_r); + memoryKK->create_kokkos(m_clisttot_r, num_of_temp, m_nmax, m_numYlms, "MLIAP_SO3Kokkos:m_clisttot_r"); + memoryKK->destroy_kokkos(m_clisttot_i); + memoryKK->create_kokkos(m_clisttot_i, num_of_temp, m_nmax, m_numYlms, "MLIAP_SO3Kokkos:m_clisttot_i"); + alloc_arrays += 2.0 * m_nmax * m_numYlms * num_of_temp * sizeof(double); + m_init_arrays = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +template +double MLIAP_SO3Kokkos::memory_usage() +{ + return alloc_init + alloc_arrays; +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::compute_W(int nmax, double *arr) +{ + int alpha, beta, temp1, temp2; + + for (alpha = 1; alpha < nmax + 1; alpha++) { + temp1 = (2 * alpha + 5) * (2 * alpha + 6) * (2 * alpha + 7); + for (beta = 1; beta < alpha + 1; beta++) { + temp2 = (2 * beta + 5) * (2 * beta + 6) * (2 * beta + 7); + arr[(alpha - 1) * nmax + beta - 1] = + sqrt(temp1 * temp2) / (5 + alpha + beta) / (6 + alpha + beta) / (7 + alpha + beta); + arr[(beta - 1) * nmax + alpha - 1] = arr[(alpha - 1) * nmax + beta - 1]; + } + } + + int i, j, k, n = nmax; + auto outeig = new double[n]; + auto outeigvec = new double[n * n]; + auto arrinv = new double[n * n]; + + auto sqrtD = new double[n * n]; + auto tempM = new double[n * n]; + + auto temparr = new double *[n]; + auto tempvl = new double *[n]; + auto tempout = new double[n]; + + int info; + + info = invert_matrix(n, arr, arrinv); + if (info != 0) error->all(FLERR, "Invert matrix Error in W calculation!"); + + for (i = 0; i < n; i++) { + temparr[i] = new double[n]; + tempvl[i] = new double[n]; + for (j = 0; j < n; j++) temparr[i][j] = arrinv[i * n + j]; + } + + jacobin(n, temparr, tempout, tempvl); + + for (i = 0; i < n; i++) + for (j = 0; j < n; j++) outeigvec[i * n + j] = tempvl[i][j]; + + for (i = 0; i < n; i++) + for (j = 0; j < n; j++) + if (i == j) + sqrtD[i * n + j] = sqrt(tempout[i]); + else + sqrtD[i * n + j] = 0.0; + + double dtemp; + for (i = 0; i < n; i++) + for (j = 0; j < n; j++) { + dtemp = 0; + for (k = 0; k < n; k++) dtemp += outeigvec[i * n + k] * sqrtD[k * n + j]; + + tempM[i * n + j] = dtemp; + } + + info = invert_matrix(n, outeigvec, arrinv); + if (info != 0) error->all(FLERR, "Invert matrix Error in W calculation!"); + + for (i = 0; i < n; i++) + for (j = 0; j < n; j++) { + dtemp = 0; + for (k = 0; k < n; k++) dtemp += tempM[i * n + k] * arrinv[k * n + j]; + + arr[i * n + j] = dtemp; + } + + delete[] outeig; + delete[] outeigvec; + delete[] arrinv; + + delete[] sqrtD; + delete[] tempM; + + for (i = 0; i < n; i++) { + delete[] temparr[i]; + delete[] tempvl[i]; + } + delete[] temparr; + delete[] tempvl; + delete[] tempout; +} + +/* ---------------------------------------------------------------------- */ +template +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::compute_pi(int nmax, int lmax, ViewType clisttot_r, ViewType clisttot_i, int /*lcl2*/, + float_2d plist_r, int indpl) const +{ + int n1, n2, j, l, m, i = 0; + double norm; + for (n1 = 0; n1 < nmax; n1++) + for (n2 = 0; n2 < n1 + 1; n2++) { + j = 0; + for (l = 0; l < lmax + 1; l++) { + norm = 2.0 * sqrt(2.0) * MY_PI / sqrt(2.0 * l + 1.0); + + for (m = -l; m < l + 1; m++) { + + plist_r(indpl, i) += (clisttot_r(n1, j) * clisttot_r(n2, j) + + clisttot_i(n1, j) * clisttot_i(n2, j)) * + norm; + j += 1; + } + i += 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +double MLIAP_SO3Kokkos::phi(double r, int alpha, double rcut) +{ + return powint((rcut - r), (alpha + 2)) / + sqrt(2 * powint(rcut, (2 * alpha + 7)) / (2 * alpha + 5) / (2 * alpha + 6) / (2 * alpha + 7)); +} + +/* ---------------------------------------------------------------------- */ + +template +double MLIAP_SO3Kokkos::compute_g(double r, int n, int nmax, double rcut, double *w, int lw1) +{ + double Sum; + Sum = 0.0; + int alpha; + + for (alpha = 1; alpha < nmax + 1; alpha++) + Sum += w[(n - 1) * lw1 + alpha - 1] * phi(r, alpha, rcut); + + return Sum; +} + +/* ---------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +double MLIAP_SO3Kokkos::Cosine(double Rij, double Rc) const +{ + + return 0.5 * (cos(MY_PI * Rij / Rc) + 1.0); +} + +/* ---------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +double MLIAP_SO3Kokkos::CosinePrime(double Rij, double Rc) const +{ + + return -0.5 * MY_PI / Rc * sin(MY_PI * Rij / Rc); +} + +/* ---------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +double MLIAP_SO3Kokkos::compute_sfac(double r, double rcut) const +{ + if (r > rcut) + return 0.0; + else + return Cosine(r, rcut); +} + +/* ---------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +double MLIAP_SO3Kokkos::compute_dsfac(double r, double rcut) const +{ + if (r > rcut) + return 0.0; + else + return CosinePrime(r, rcut); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int MLIAP_SO3Kokkos::get_sum(int istart, int iend, int id, int imult) +{ + int ires = 0; + int i; + + for (i = istart; i < iend; i = i + id) ires += i * imult; + + return ires; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::compute_uarray_recursive(double x, double y, double z, double r, int twol, + UlistView ulist_r, UlistView ulist_i, int_1d idxu_block, + float_1d rootpqarray) const +{ + int l, llu, llup, mb, ma, mbpar, mapar; + double rootpq; + int ldim = twol + 1; + + double theta, phi, atheta, btheta; + + double aphi_r, aphi_i, a_r, a_i, b_r, b_i; + + theta = acos(z / r); + phi = atan2(y, x); + + atheta = cos(theta / 2); + btheta = sin(theta / 2); + + aphi_r = cos(phi / 2); + aphi_i = sin(phi / 2); + + a_r = atheta * aphi_r; + a_i = atheta * aphi_i; + b_r = btheta * aphi_r; + b_i = btheta * aphi_i; + + ulist_r[0] = 1.0; + ulist_i[0] = 0.0; + + for (l = 1; l < ldim; l++) { + + llu = idxu_block[l]; + llup = idxu_block[l - 1]; + mb = 0; + + while (2 * mb <= l) { + + ulist_r[llu] = 0.0; + ulist_i[llu] = 0.0; + for (ma = 0; ma < l; ma++) { + + rootpq = rootpqarray[(l - ma) * ldim + l - mb]; + + ulist_r[llu] += rootpq * (a_r * ulist_r[llup] + a_i * ulist_i[llup]); + ulist_i[llu] += rootpq * (a_r * ulist_i[llup] - a_i * ulist_r[llup]); + + rootpq = rootpqarray[(ma + 1) * ldim + l - mb]; + + ulist_r[llu + 1] += -rootpq * (b_r * ulist_r[llup] + b_i * ulist_i[llup]); + ulist_i[llu + 1] += -rootpq * (b_r * ulist_i[llup] - b_i * ulist_r[llup]); + + llu += 1; + llup += 1; + } + + llu += 1; + mb += 1; + } + + llu = idxu_block[l]; + llup = llu + (l + 1) * (l + 1) - 1; + mbpar = 1; + mb = 0; + + while (2 * mb <= l) { + mapar = mbpar; + for (ma = 0; ma < l + 1; ma++) { + if (mapar == 1) { + + ulist_r[llup] = ulist_r[llu]; + ulist_i[llup] = -ulist_i[llu]; + + } else { + + ulist_r[llup] = -ulist_r[llu]; + ulist_i[llup] = ulist_i[llu]; + } + mapar = -mapar; + llu += 1; + llup -= 1; + } + mbpar = -mbpar; + mb += 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::init_garray(int nmax, int lmax, double rcut, double alpha, double *w, int lw1, + double *g_array, int lg2) +{ + int i, n, Nmax = (nmax + lmax + 1) * 10; + double x, xi; + + for (i = 1; i < Nmax + 1; i++) { + // roots of Chebyshev polynomial of degree N + x = cos((2 * i - 1) * MY_PI / 2 / Nmax); + // transform the interval [-1,1] to [0, rcut] + xi = rcut / 2 * (x + 1); + for (n = 1; n < nmax + 1; n++) + // r**2*g(n)(r)*e^(-alpha*r**2) + g_array[(n - 1) * lg2 + i - 1] = rcut / 2 * MY_PI / Nmax * sqrt(1 - x * x) * xi * xi * + compute_g(xi, n, nmax, rcut, w, lw1) * exp(-alpha * xi * xi); + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::operator() (const MLIAPSO3GetSBESArrayTag&, int ii) const{ + int ipair = t_ij(ii); + for (int neighbor = 0; neighbor < t_numneighs[ii]; neighbor++) { + double x = t_rij(ipair, 0); + double y = t_rij(ipair, 1); + double z = t_rij(ipair, 2); + ipair++; + + double ri = sqrt(x * x + y * y + z * z); + + if (ri < SMALL) continue; + + const double pfac1 = t_alpha * t_rcut; + const double pfac4 = t_rcut / 2.0; + const double pfac3 = MY_PI / 2.0 / m_Nmax; + double pfac2 = pfac1 * ri; + const int findex = m_Nmax * (m_lmax + 1); + const int gindex = (ipair - 1) * findex; + const int mindex = m_lmax + 1; + + for (int i = 1; i < m_Nmax + 1; i++) { + const bigint i1mindex = (bigint) (i - 1) * mindex; + + x = cos((2 * i - 1) * pfac3); + double xi = pfac4 * (x + 1); + double rb = pfac2 * (x + 1); + + double sa = sinh(rb) / rb; + double sb = (cosh(rb) - sa) / rb; + + m_sbes_array[gindex + i1mindex + 0] = sa; + m_sbes_array[gindex + i1mindex + 1] = sb; + + int j; + for (j = 2; j < t_lmax + 1; j++) + m_sbes_array[gindex + i1mindex + j] = m_sbes_array[gindex + i1mindex + j - 2] - + (2 * j - 1) / rb * m_sbes_array[gindex + i1mindex + j - 1]; + + double exts = m_sbes_array[gindex + i1mindex + j - 2] - + (2 * j - 1) / rb * m_sbes_array[gindex + i1mindex + j - 1]; + + m_sbes_darray[gindex + i1mindex + 0] = sb; + + for (j = 1; j < t_lmax; j++) + m_sbes_darray[gindex + i1mindex + j] = xi * + (j * m_sbes_array[gindex + i1mindex + j - 1] + + (j + 1) * m_sbes_array[gindex + i1mindex + j + 1]) / + (2 * j + 1); + + m_sbes_darray[gindex + i1mindex + j] = + xi * (j * m_sbes_array[gindex + i1mindex + j - 1] + (j + 1) * exts) / (2 * j + 1); + m_sbes_darray[gindex + i1mindex + 0] = xi * sb; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::operator() (const MLIAPSO3GetRipArrayTag&, int ii) const{ + int ipair = t_ij(ii); + for (int neighbor = 0; neighbor < t_numneighs[ii]; neighbor++) { + + double x = t_rij(ipair, 0); + double y = t_rij(ipair, 1); + double z = t_rij(ipair, 2); + ipair++; + + double ri = sqrt(x * x + y * y + z * z); + if (ri < SMALL) continue; + + double expfac = 4 * MY_PI * exp(-t_alpha * ri * ri); + for (int n = 1; n < t_nmax + 1; n++) + for (int l = 0; l < t_lmax + 1; l++) { + double integral = 0.0, integrald = 0.0; + for (int i = 0; i < m_Nmax; i++) { + integral += m_g_array[(n - 1) * m_Nmax + i] * + m_sbes_array[(ipair - 1) * m_Nmax * (m_lmax + 1) + (bigint) i * (m_lmax + 1) + l]; + integrald += m_g_array[(n - 1) * m_Nmax + i] * + m_sbes_darray[(ipair - 1) * m_Nmax * (m_lmax + 1) + (bigint) i * (m_lmax + 1) + l]; + } + + m_rip_array[(ipair - 1) * m_nmax * (m_lmax + 1) + (bigint) (n - 1) * (m_lmax + 1) + l] = + integral * expfac; + m_rip_darray[(ipair - 1) * m_nmax * (m_lmax + 1) + (bigint) (n - 1) * (m_lmax + 1) + l] = + integrald * expfac; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::spectrum(int nlocal, DAT::tdual_int_1d numneighs, DAT::tdual_int_1d jelems, DAT::tdual_float_1d wjelem, + DAT::tdual_float_2d rij, DAT::tdual_int_1d k_ij, + int nmax, int lmax, double rcut, double alpha, int totaln, int ncoefs) +{ + init_arrays(nlocal, ncoefs); + + bigint totali; + + totali = totaln * m_Nmax * (m_lmax + 1); + if ( totali > (int)m_sbes_array.extent(0)) { + memoryKK->realloc_kokkos(m_sbes_array, "MLIAP_SO3Kokkos:m_sbes_array", totali); + memoryKK->realloc_kokkos(m_sbes_darray, "MLIAP_SO3Kokkos:m_sbes_darray", totali); + alloc_arrays += 2.0 * totali * sizeof(double); + } + + totali = totaln * m_nmax * (m_lmax + 1); + if ( totali > (int)m_rip_array.extent(0)) { + memoryKK->realloc_kokkos(m_rip_array, "MLIAP_SO3Kokkos:m_rip_array", totali); + memoryKK->realloc_kokkos(m_rip_darray, "MLIAP_SO3Kokkos:m_rip_darray", totali); + alloc_arrays += 2.0 * totali * sizeof(double); + } + + totali = totaln * ncoefs * 3; + if ( totali > (int)k_dplist_r.extent(0)) { + memoryKK->realloc_kokkos(k_dplist_r, "MLIAP_SO3Kokkos:m_dplist_r", (int)totaln, ncoefs, 3); + alloc_arrays += 2.0 * totali * sizeof(double); + } + + t_numneighs = numneighs.template view(); + t_jelems = jelems.template view(); + t_wjelem = wjelem.template view(); + t_rij = rij.template view(); + t_ij = k_ij.template view(); + t_nmax = nmax; + t_lmax = lmax; + t_rcut = rcut; + t_alpha = alpha; + + { + Kokkos::RangePolicy range(0,nlocal); + Kokkos::parallel_for(range, *this); + } + + { + Kokkos::RangePolicy range(0,nlocal); + Kokkos::parallel_for(range, *this); + } + + Kokkos::deep_copy(m_plist_r,0.); + for (int start=0; start < nlocal; start += m_chunk_size) { + int end=std::min(nlocal, start+m_chunk_size); + Kokkos::deep_copy(m_clisttot_r, 0); + Kokkos::deep_copy(m_clisttot_i, 0); + { + Kokkos::RangePolicy range(start,end); + Kokkos::parallel_for(range, *this); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::operator() (const MLIAP_SO3Kokkos::MLIAPSO3SpectrumTag&, int ii) const { + int ii_chunk = ii%m_chunk_size; + auto ulist_r = Kokkos::subview(m_ulist_r,ii_chunk,Kokkos::ALL); + auto ulist_i = Kokkos::subview(m_ulist_i,ii_chunk,Kokkos::ALL); + auto clisttot_r=Kokkos::subview(m_clisttot_r,ii_chunk,Kokkos::ALL, Kokkos::ALL); + auto clisttot_i=Kokkos::subview(m_clisttot_i,ii_chunk,Kokkos::ALL, Kokkos::ALL); + + const int twolmax = 2 * (t_lmax + 1); + const int findex = m_nmax * (m_lmax + 1); + int ipair = t_ij(ii); + for (int neighbor = 0; neighbor < t_numneighs[ii]; neighbor++) { + const int jelem = t_jelems[ipair]; + int weight = t_wjelem[jelem]; + + double x = t_rij(ipair, 0); + double y = t_rij(ipair, 1); + double z = t_rij(ipair, 2); + ipair++; + + double r = sqrt(x * x + y * y + z * z); + + if (r < SMALL) continue; + for (int ti = 0; ti < m_idxu_count; ti++) { + ulist_r[ti] = 0.0; + ulist_i[ti] = 0.0; + } + + compute_uarray_recursive(x, y, z, r, twolmax, ulist_r, ulist_i, m_idxu_block, m_rootpq); + + double sfac_weight = compute_sfac(r, t_rcut)*double(weight); + + int gindex = (ipair - 1) * findex; + for (int n = 1; n < t_nmax + 1; n++) { + int i = 0; + for (int l = 0; l < t_lmax + 1; l++) { + double r_int = m_rip_array[gindex + (bigint) (n - 1) * (m_lmax + 1) + l]; + + for (int m = -l; m < l + 1; m++) { + + double Ylm_r = (ulist_r[m_idxylm[i]]) * m_pfac[l * m_pfac_l2 + m]; + clisttot_r((n - 1), i) += r_int * Ylm_r * sfac_weight; + double Ylm_i = (ulist_i[m_idxylm[i]]) * m_pfac[l * m_pfac_l2 + m]; + clisttot_i((n - 1), i) += r_int * Ylm_i * sfac_weight; + i += 1; + } + } + } + } + compute_pi(t_nmax, t_lmax, clisttot_r, clisttot_i, m_numYlms, m_plist_r, ii); +} + +/* ---------------------------------------------------------------------- */ + +template +void MLIAP_SO3Kokkos::spectrum_dxdr(int nlocal, DAT::tdual_int_1d numneighs, DAT::tdual_int_1d jelems, DAT::tdual_float_1d wjelem, + DAT::tdual_float_2d rij, DAT::tdual_int_1d k_ij, + int nmax, int lmax, double rcut, double alpha, bigint totaln, + int ncoefs) +{ + bigint totali; + + if ( nlocal > (int)m_clisttot_r.extent(0)){ + memoryKK->destroy_kokkos(m_clisttot_r); + memoryKK->create_kokkos(m_clisttot_r, nlocal, m_nmax, m_numYlms, "MLIAP_SO3Kokkos:m_clisttot_r"); + memoryKK->destroy_kokkos(m_clisttot_i); + memoryKK->create_kokkos(m_clisttot_i, nlocal, m_nmax, m_numYlms, "MLIAP_SO3Kokkos:m_clisttot_i"); + int num_of_temp = std::min(nlocal, m_chunk_size); + int delta=num_of_temp-m_ulist_r.extent(0); + if (delta > 0 ){ + memoryKK->destroy_kokkos(m_ulist_r); + memoryKK->create_kokkos(m_ulist_r, num_of_temp, m_idxu_count, "MLIAP_SO3Kokkos:m_ulist_r"); + memoryKK->destroy_kokkos(m_ulist_i); + memoryKK->create_kokkos(m_ulist_i, num_of_temp, m_idxu_count, "MLIAP_SO3Kokkos:m_ulist_i"); + alloc_arrays += 2.0 * m_idxu_count * delta * sizeof(double); + memoryKK->destroy_kokkos(m_dYlm_r); + memoryKK->create_kokkos(m_dYlm_r, num_of_temp, m_numYlms, 3, "MLIAP_SO3Kokkos:m_dYlm_r"); + memoryKK->destroy_kokkos(m_dYlm_i); + memoryKK->create_kokkos(m_dYlm_i, num_of_temp, m_numYlms, 3, "MLIAP_SO3Kokkos:m_dYlm_i"); + alloc_arrays += 2.0 * m_numYlms * 3 * delta * sizeof(double); + } + } + + totali = totaln * m_Nmax * (m_lmax + 1); + if ( totali > (int)m_sbes_array.extent(0)) { + memoryKK->destroy_kokkos(m_sbes_array); + memoryKK->create_kokkos(m_sbes_array, totali, "MLIAP_SO3Kokkos:m_sbes_array"); + memoryKK->destroy_kokkos(m_sbes_darray); + memoryKK->create_kokkos(m_sbes_darray, totali, "MLIAP_SO3Kokkos:m_sbes_darray"); + + totali = totaln * m_nmax * (m_lmax + 1); + memoryKK->destroy_kokkos(m_rip_array); + memoryKK->create_kokkos(m_rip_array, totali, "MLIAP_SO3Kokkos:m_rip_array"); + memoryKK->destroy_kokkos(m_rip_darray); + memoryKK->create_kokkos(m_rip_darray, totali, "MLIAP_SO3Kokkos:m_rip_darray"); + + memoryKK->destroy_kokkos(k_dplist_r); + memoryKK->create_kokkos(k_dplist_r, (int)totaln, ncoefs, 3, "MLIAP_SO3Kokkos:m_dplist_r"); + } + + t_numneighs=numneighs.template view(); + t_jelems=jelems.template view(); + t_wjelem=wjelem.template view(); + t_rij=rij.template view(); + t_ij = k_ij.template view(); + t_nmax=nmax; + t_lmax=lmax; + t_rcut=rcut; + t_alpha=alpha; + + { + Kokkos::RangePolicy range(0,nlocal); + Kokkos::parallel_for(range, *this); + } + + { + Kokkos::RangePolicy range(0,nlocal); + Kokkos::parallel_for(range, *this); + } + + Kokkos::deep_copy(k_dplist_r, 0.0); + for (int start=0; start < nlocal; start += m_chunk_size) { + int end=std::min(nlocal, start+m_chunk_size); + Kokkos::deep_copy(m_clisttot_r, 0); + Kokkos::deep_copy(m_clisttot_i, 0); + { + Kokkos::RangePolicy range(start,end); + Kokkos::parallel_for(range, *this); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void MLIAP_SO3Kokkos::operator() (const MLIAP_SO3Kokkos::MLIAPSO3SpectrumDXDRTag&, int ii) const { + //TO-DO Need to move m_ulist_r, m_ulist_i into local shared memory + int ii_chunk = ii%m_chunk_size; + auto ulist_r = Kokkos::subview(m_ulist_r,ii_chunk,Kokkos::ALL); + auto ulist_i = Kokkos::subview(m_ulist_i,ii_chunk,Kokkos::ALL); + auto clisttot_r=Kokkos::subview(m_clisttot_r,ii_chunk,Kokkos::ALL, Kokkos::ALL); + auto clisttot_i=Kokkos::subview(m_clisttot_i,ii_chunk,Kokkos::ALL, Kokkos::ALL); + auto dYlm_r = Kokkos::subview(m_dYlm_r,ii_chunk,Kokkos::ALL,Kokkos::ALL); + auto dYlm_i = Kokkos::subview(m_dYlm_i,ii_chunk,Kokkos::ALL,Kokkos::ALL); + auto dclist = Kokkos::subview(m_dclist,ii_chunk,Kokkos::ALL,Kokkos::ALL,Kokkos::ALL); + int twolmax = 2 * (t_lmax + 1); + int findex = m_nmax * (m_lmax + 1); + int ipair = t_ij(ii); + for (int neighbor = 0; neighbor < t_numneighs[ii]; neighbor++) { + + const int jelem = t_jelems[ipair]; + int weight = t_wjelem[jelem]; + + double x = t_rij(ipair, 0); + double y = t_rij(ipair, 1); + double z = t_rij(ipair, 2); + ipair++; + + double r = sqrt(x * x + y * y + z * z); + + if (r < SMALL) continue; + + for (bigint ti = 0; ti < m_idxu_count; ti++) { + ulist_r[ti] = 0.0; + ulist_i[ti] = 0.0; + } + + compute_uarray_recursive(x, y, z, r, twolmax, ulist_r, ulist_i, m_idxu_block, m_rootpq); + + double sfac_weight = compute_sfac(r, t_rcut)*double(weight); + bigint gindex = (ipair - 1) * findex; + for (int n = 0; n < t_nmax; n++) { + int i = 0; + for (int l = 0; l < t_lmax + 1; l++) { + double r_int = m_rip_array[gindex + n * (m_lmax + 1) + l]; + + for (int m = -l; m < l + 1; m++) { + double Ylm_r = (ulist_r[m_idxylm[i]]) * m_pfac[l * m_pfac_l2 + m]; + clisttot_r(n, i) += r_int * Ylm_r * sfac_weight; + double Ylm_i = (ulist_i[m_idxylm[i]]) * m_pfac[l * m_pfac_l2 + m]; + clisttot_i(n, i) += r_int * Ylm_i * sfac_weight; + i += 1; + } + } + } + + } + + ipair = t_ij(ii); + for (int neighbor = 0; neighbor < t_numneighs[ii]; neighbor++) { + const int jelem = t_jelems[ipair]; + int weight = t_wjelem[jelem]; + + double x = t_rij(ipair, 0); + double y = t_rij(ipair, 1); + double z = t_rij(ipair, 2); + ipair++; + auto dplist_r=Kokkos::subview(k_dplist_r,ipair-1,Kokkos::ALL, Kokkos::ALL); + + double r = sqrt(x * x + y * y + z * z); + if (r < SMALL) continue; + + for (int ti = 0; ti < m_idxu_count; ti++) { + ulist_r[ti] = 0.0; + ulist_i[ti] = 0.0; + } + + compute_uarray_recursive(x, y, z, r, twolmax, ulist_r, ulist_i, m_idxu_block, m_rootpq); + + ///////// compute_carray_wD //////// + { + double rvec[3]; + rvec[0] = x; + rvec[1] = y; + rvec[2] = z; + + for (int i=0;i; +#ifdef LMP_KOKKOS_GPU +template class MLIAP_SO3Kokkos; +#endif +} diff --git a/src/KOKKOS/mliap_so3_kokkos.h b/src/KOKKOS/mliap_so3_kokkos.h new file mode 100644 index 0000000000..164fb3b24d --- /dev/null +++ b/src/KOKKOS/mliap_so3_kokkos.h @@ -0,0 +1,142 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) + ------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_SO3_KOKKOS_H +#define LMP_MLIAP_SO3_KOKKOS_H + +#include "kokkos_type.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +template class MLIAP_SO3Kokkos : protected Pointers { + public: + MLIAP_SO3Kokkos(LAMMPS *, double vrcut, int vlmax, int vnmax, double valpha); + MLIAP_SO3Kokkos(LAMMPS *_lmp) : Pointers(_lmp){}; + ~MLIAP_SO3Kokkos() override; + + void init(); + double memory_usage(); + + using MemoryDeviceType = typename KKDevice::value; + using float_1d = Kokkos::View; + using float_2d = Kokkos::View; + using float_3d = Kokkos::View; + using float_4d = Kokkos::View; + using int_1d = Kokkos::View; + + int ncoeff; + float_2d m_plist_r; + float_3d k_dplist_r; + + private: + double alloc_init, alloc_arrays; + int_1d m_ellpl1, m_ellm1; + float_1d m_pfac, m_Ylms; + int m_pfac_l1, m_pfac_l2; + float_1d m_dfac0, m_dfac1, m_dfac2, m_dfac3, m_dfac4, m_dfac5; + int m_dfac_l1, m_dfac_l2; + double m_rcut, m_alpha; + int m_lmax, m_nmax, m_Nmax; + float_1d m_g_array, m_w; + float_1d m_rootpq; + int_1d m_idxu_block, m_idxylm; + int m_idxu_count, m_idxy_count; + int m_numYlms; + + float_3d m_clisttot_r, m_clisttot_i; + float_1d m_rip_array, m_rip_darray; + float_1d m_sbes_array, m_sbes_darray; + int m_init_arrays; + + float_2d m_ulist_r, m_ulist_i; + + float_3d m_dYlm_r, m_dYlm_i; + float_4d m_dclist; + + // arguments for operators. + int_1d t_numneighs; + int_1d t_jelems; + float_1d t_wjelem; + float_2d t_rij; + int t_nmax; + int t_lmax; + double t_rcut; + double t_alpha; + int_1d t_ij; + + static constexpr bigint m_temp_memory_size = 512 * 1024 * 1024; + int m_chunk_size; + + public: + void spectrum(int nlocal, DAT::tdual_int_1d numneighs, DAT::tdual_int_1d jelems, + DAT::tdual_float_1d wjelem, DAT::tdual_float_2d rij, DAT::tdual_int_1d k_ij, + int nmax, int lmax, double rcut, double alpha, int totaln, int ncoefs); + struct MLIAPSO3SpectrumTag {}; + KOKKOS_FUNCTION + void operator()(const MLIAPSO3SpectrumTag &, int ii) const; + + void spectrum_dxdr(int nlocal, DAT::tdual_int_1d numneighs, DAT::tdual_int_1d jelems, + DAT::tdual_float_1d wjelem, DAT::tdual_float_2d rij, DAT::tdual_int_1d k_ij, + int nmax, int lmax, double rcut, double alpha, bigint npairs, int ncoefs); + struct MLIAPSO3SpectrumDXDRTag {}; + KOKKOS_FUNCTION + void operator()(const MLIAPSO3SpectrumDXDRTag &, int ii) const; + + KOKKOS_FUNCTION + double Cosine(double Rij, double Rc) const; + KOKKOS_FUNCTION + double CosinePrime(double Rij, double Rc) const; + KOKKOS_FUNCTION + double compute_sfac(double r, double rcut) const; + KOKKOS_FUNCTION + double compute_dsfac(double r, double rcut) const; + + struct MLIAPSO3GetSBESArrayTag {}; + KOKKOS_FUNCTION + void operator()(const MLIAPSO3GetSBESArrayTag &, int ii) const; + + struct MLIAPSO3GetRipArrayTag {}; + KOKKOS_FUNCTION + void operator()(const MLIAPSO3GetRipArrayTag &, int ii) const; + + void init_arrays(int nlocal, int ncoefs); + void init_garray(int nmax, int lmax, double rcut, double alpha, double *w, int lw1, + double *g_array, int lg2); + + template + KOKKOS_FUNCTION void compute_uarray_recursive(double x, double y, double z, double r, int twol, + UlistView ulist_r, UlistView ulist_i, + int_1d idxu_block, float_1d rootpqarray) const; + void compute_ncoeff(); + + KOKKOS_FUNCTION + static int get_sum(int istart, int iend, int id, int imult); + + double compute_g(double r, int n, int nmax, double rcut, double *w, int lw1); + double phi(double r, int alpha, double rcut); + + template + KOKKOS_FUNCTION void compute_pi(int nmax, int lmax, ViewType clisttot_r, ViewType clisttot_i, + int lcl2, float_2d plist_r, int indpl) const; + + void compute_W(int nmax, double *arr); +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index 5545351f53..9d8c16603e 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index b6993552be..5edf5cd662 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 64d67285b6..ed9b670b42 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h index 6000900062..c7535bb919 100644 --- a/src/KOKKOS/nbin_kokkos.h +++ b/src/KOKKOS/nbin_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 3395386edb..27930e6fad 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 2d10b74de4..8ce7cd2e0a 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index c3d5eb1725..5a250b6d23 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index 67439e59e2..e4be1aeee3 100644 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 2337b1ef3d..0d231d7205 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index d06a3e76cf..589f9db5d7 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index 207ff7501b..b64fb91434 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 8361461420..2f470cbdb4 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 55c1d52596..6485319883 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index 7ba54d4007..ff3abf67c2 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index 3005f0e463..ec17cec844 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h index ce2321f6fd..c5a09f0b62 100644 --- a/src/KOKKOS/npair_halffull_kokkos.h +++ b/src/KOKKOS/npair_halffull_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index a1f8fcbf48..aae8592b7a 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 16b77648b4..ce63c30c4b 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index fb9b0730c5..4492a3794a 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h index c2aac9052b..fd1217bef4 100644 --- a/src/KOKKOS/npair_skip_kokkos.h +++ b/src/KOKKOS/npair_skip_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 7c7f0280fd..9f809adaae 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index ccee73f1ce..6fd5231ffe 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_trim_kokkos.cpp b/src/KOKKOS/npair_trim_kokkos.cpp index bd2761f40c..97931bf250 100644 --- a/src/KOKKOS/npair_trim_kokkos.cpp +++ b/src/KOKKOS/npair_trim_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Trimright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/npair_trim_kokkos.h b/src/KOKKOS/npair_trim_kokkos.h index 67b60f7337..69ced14d4a 100644 --- a/src/KOKKOS/npair_trim_kokkos.h +++ b/src/KOKKOS/npair_trim_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Trimright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pack_kokkos.h b/src/KOKKOS/pack_kokkos.h index 244af8f796..fe90d294a6 100644 --- a/src/KOKKOS/pack_kokkos.h +++ b/src/KOKKOS/pack_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- SPARTA - Stochastic PArallel Rarefied-gas Time-accurate Analyzer http://sparta.sandia.gov - Steve Plimpton, sjplimp@sandia.gov, Michael Gallis, magalli@sandia.gov + LAMMPS development team: developers@lammps.org, Michael Gallis, magalli@sandia.gov Sandia National Laboratories Copyright (2014) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp index 93806a8dc5..8817e1fc9f 100644 --- a/src/KOKKOS/pair_adp_kokkos.cpp +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h index ce163f6120..15e08cdb89 100644 --- a/src/KOKKOS/pair_adp_kokkos.h +++ b/src/KOKKOS/pair_adp_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 78d3a9e78e..39bdc255f5 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -37,9 +37,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index ecba0c1e1b..b91348d557 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index ab0476a28b..34e42be775 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index e7b7ded20d..b776a84e3c 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index dc375dddf7..3a6200a7e2 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index f68be6fa6f..c6518b1fae 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 0532644579..d2739f53ce 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -28,9 +28,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 3c447539cc..6626889660 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index ff98885e3e..9930a4f3f1 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index 382f6f9a16..b6bed9d557 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 097fa36419..6b0818251d 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index 8dcbbaddcc..1740b6a296 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 3f5ad0a6d5..ac52e95bad 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index afc7b14cc0..fcb1402028 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 79186d8951..2bac3cfb9a 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -34,9 +34,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index 0c25cbe2a2..320716c9e7 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_kokkos.cpp index 81a1b0b0a3..42fcff0596 100644 --- a/src/KOKKOS/pair_dpd_ext_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_ext_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_ext_kokkos.h b/src/KOKKOS/pair_dpd_ext_kokkos.h index b952513de1..8df218f82c 100644 --- a/src/KOKKOS/pair_dpd_ext_kokkos.h +++ b/src/KOKKOS/pair_dpd_ext_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp index 76b7658ac9..a6c5da37fa 100644 --- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h index 4fce2f7305..99490894d3 100644 --- a/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h +++ b/src/KOKKOS/pair_dpd_ext_tstat_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index dc22938dc8..2cd7503ba5 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 5913e3ce2d..29f74c72ec 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_kokkos.cpp b/src/KOKKOS/pair_dpd_kokkos.cpp index 2b2c4594ac..bee4fa0be1 100644 --- a/src/KOKKOS/pair_dpd_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_kokkos.h b/src/KOKKOS/pair_dpd_kokkos.h index f8d97556ce..4fce75db80 100644 --- a/src/KOKKOS/pair_dpd_kokkos.h +++ b/src/KOKKOS/pair_dpd_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp index d9a37c825a..9f835fde56 100644 --- a/src/KOKKOS/pair_dpd_tstat_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_tstat_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_dpd_tstat_kokkos.h b/src/KOKKOS/pair_dpd_tstat_kokkos.h index 1654340850..6a655e6892 100644 --- a/src/KOKKOS/pair_dpd_tstat_kokkos.h +++ b/src/KOKKOS/pair_dpd_tstat_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index dc85b84fa0..3aeba1c9bf 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 06530abec9..1e936a7574 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 5d1060a01b..bd4bb2a373 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 9fd05e8e8f..f96380ed30 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 26b3ec6880..9928d6a655 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 4bc7a55196..867908bb6b 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 534551e7e6..f8e51bc4cc 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 149c092faa..920010120a 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 1456bab0bc..11c2b651f9 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index 88514e2233..d7477b066d 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index e000a7199c..2be290658c 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index 440b6983e6..c50224cddd 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 7b0e79075d..cfdb9b7c63 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 3b4327679a..b60e5c32fa 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index d9c11c2ea4..0ff244f67d 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index 1b0b426aa7..d9edbbbf6b 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -34,9 +34,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 2fb861c4d1..ae27ee68ab 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index 501b80fe85..41a6214938 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 46b527257e..912ad573c6 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 2b846c0a85..6d6a94dcda 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index fc0af13845..4ae8a12944 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 0f8e426521..8abcd374a1 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -32,9 +32,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index c55c487dd7..5ca276c28e 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 64ab396824..6fd9804b0b 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -31,9 +31,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index 0a10f9ffcd..599cc2a83c 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index b5866066d3..dbb95b99ab 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index d5952655e9..073c6f38d6 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index c8379107f4..0df93fb73f 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -31,9 +31,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 4704bacd4c..87464b37dc 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index ed1b2c05d5..a9991c03f3 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 8695930f68..ea0b401959 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index d04e66057a..113e97c0c9 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -37,9 +37,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 #define A1 0.254829592 diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index b390537e08..e420bd22a9 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index d3bb7e8819..ba0904fa95 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,9 +33,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 6ed46984e2..bcb97a59cd 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 487c43cef6..e818375762 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -30,9 +30,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index 17f1032855..2659e8a129 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 25a562d5a6..90eb02801b 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index ab62ff1df2..d5d5fdc731 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 4114c8f5a6..6b4aae7945 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 33d2bfce97..359c4a1229 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index ee038c9c17..5f209037b7 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,9 +35,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 94d5524b6b..95c600a415 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index 4e77edb200..4612537ab3 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -34,9 +34,6 @@ using namespace LAMMPS_NS; using namespace LJSPICAParms; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_lj_spica_kokkos.h b/src/KOKKOS/pair_lj_spica_kokkos.h index ba6c996df4..820d6e4cc5 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp index 86b4a2ed51..90e714cefe 100644 --- a/src/KOKKOS/pair_meam_kokkos.cpp +++ b/src/KOKKOS/pair_meam_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -408,7 +408,7 @@ void PairMEAMKokkos::operator()(TagPairMEAMUnpackForwardComm, const template int PairMEAMKokkos::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) + int /*pbc_flag*/, int * /*pbc*/) { meam_inst_kk->k_rho0.sync_host(); meam_inst_kk->k_rho1.sync_host(); diff --git a/src/KOKKOS/pair_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h index a213c1e9b1..c5fe82fa79 100644 --- a/src/KOKKOS/pair_meam_kokkos.h +++ b/src/KOKKOS/pair_meam_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_mliap_kokkos.cpp b/src/KOKKOS/pair_mliap_kokkos.cpp new file mode 100644 index 0000000000..5f00c7473a --- /dev/null +++ b/src/KOKKOS/pair_mliap_kokkos.cpp @@ -0,0 +1,288 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) +------------------------------------------------------------------------- */ + +#include "pair_mliap_kokkos.h" +#include "memory_kokkos.h" +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "mliap_data_kokkos.h" +#include "mliap_descriptor_so3_kokkos.h" +#include "mliap_model_linear_kokkos.h" +#include "error.h" +#include "neigh_request.h" +#include "lammps.h" +#include "kokkos.h" +#include "pointers.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +template +PairMLIAPKokkos::PairMLIAPKokkos(class LAMMPS* l) : PairMLIAP(l) +{ + kokkosable = 1; + execution_space = ExecutionSpaceFromDevice::space; + datamask_modify = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +PairMLIAPKokkos::~PairMLIAPKokkos() +{ + memoryKK->destroy_kokkos(k_map, map); + memoryKK->destroy_kokkos(k_cutsq, cutsq); + memoryKK->destroy_kokkos(k_setflag, setflag); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + allocated = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::compute(int eflag, int vflag) +{ + atomKK->sync(Host,F_MASK | ENERGY_MASK | VIRIAL_MASK); + atomKK->sync(execution_space,X_MASK | TYPE_MASK ); + MLIAPDataKokkos *k_data = (MLIAPDataKokkos*)(data); + + int is_kokkos_model = (dynamic_cast*>(model)) != nullptr; + int is_kokkos_descriptor = (dynamic_cast*>(descriptor)) != nullptr; + auto model_space = is_kokkos_model ? execution_space : Host; + auto descriptor_space = is_kokkos_descriptor? execution_space : Host; + + // consistency checks + if (data->ndescriptors != model->ndescriptors) + error->all(FLERR, "Incompatible model and descriptor descriptor count"); + + if (data->nelements != model->nelements) + error->all(FLERR, "Incompatible model and descriptor element count"); + + ev_init(eflag, vflag); + if (eflag_atom && (int)k_eatom.h_view.extent(0) < maxeatom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + } + + if (vflag_atom && (int)k_vatom.h_view.extent(0) < maxeatom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxeatom,6,"pair:eatom"); + } + + data->generate_neighdata(list, eflag, vflag); + + // compute descriptors, if needed + if (model->nonlinearflag || eflag) { + k_data->sync(descriptor_space, NUMNEIGHS_MASK | IATOMS_MASK | IELEMS_MASK | JATOMS_MASK | JELEMS_MASK | RIJ_MASK ); + descriptor->compute_descriptors(data); + if (!is_kokkos_descriptor) + k_data->modified(descriptor_space, DESCRIPTORS_MASK); + } + + // compute E_i and beta_i = dE_i/dB_i for all i in list + k_data->sync(model_space, IELEMS_MASK | DESCRIPTORS_MASK); + model->compute_gradients(data); + k_data->modified(model_space, BETAS_MASK); + if (eflag_atom) + k_data->modified(model_space, EATOMS_MASK); + e_tally(data); + + // calculate force contributions beta_i*dB_i/dR_j + k_data->sync(descriptor_space, NUMNEIGHS_MASK | IATOMS_MASK | IELEMS_MASK | BETAS_MASK | JATOMS_MASK | JELEMS_MASK | RIJ_MASK ); + descriptor->compute_forces(data); + + if (evflag) { + atomKK->modified(descriptor_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); + atomKK->sync(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); + } else { + atomKK->modified(descriptor_space,F_MASK); + atomKK->sync(execution_space,F_MASK); + } + + // calculate stress + if (vflag_fdotr) { + pair_virial_fdotr_compute(this); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::allocate() +{ + int n = atom->ntypes; + memoryKK->destroy_kokkos(k_map, map); + memoryKK->destroy_kokkos(k_cutsq, cutsq); + memoryKK->destroy_kokkos(k_setflag, setflag); + memoryKK->create_kokkos(k_map, map, n+1, "pair_mliap:map"); + memoryKK->create_kokkos(k_cutsq, cutsq, n+1, n+1, "pair_mliap:cutsq"); + memoryKK->create_kokkos(k_setflag, setflag, n+1, n+1, "pair_mliap:setflag"); + + // this is for the base class so it doesn't double delete + allocated = 1; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::settings(int narg, char ** arg) +{ + PairMLIAP::settings(narg, arg); + int iarg=0; + while (iarg < narg) { + if (strcmp(arg[iarg],"model") == 0) { + if (strcmp(arg[iarg+1],"linear") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + delete model; + model = new MLIAPModelLinearKokkos(lmp,arg[iarg+2]); + iarg += 3; + } else + iarg += 2; + } else if (strcmp(arg[iarg],"descriptor") == 0) { + if (strcmp(arg[iarg+1],"so3") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + delete descriptor; + descriptor = new MLIAPDescriptorSO3Kokkos(lmp,arg[iarg+2]); + iarg += 3; + } else + iarg ++; + } else + iarg++; + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::coeff(int narg, char **arg) { + if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) { + PairMLIAP::allocate(); + allocate(); + } + + char* type1 = arg[0]; + char* type2 = arg[1]; + char** elemtypes = &arg[2]; + + // insure I,J args are * * + + if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // read args that map atom types to elements + // map[i] = which element the Ith atom type is, -1 if not mapped + // map[0] is not used + + for (int i = 1; i <= atom->ntypes; i++) { + char* elemname = elemtypes[i-1]; + int jelem; + for (jelem = 0; jelem < descriptor->nelements; jelem++) + if (strcmp(elemname,descriptor->elements[jelem]) == 0) + break; + + if (jelem < descriptor->nelements) + map[i] = jelem; + else if (strcmp(elemname,"NULL") == 0) map[i] = -1; + else error->all(FLERR,"Incorrect args for pair coefficients"); + } + k_map.modify(); + k_map.sync(); + + auto h_cutsq=k_cutsq.template view(); + for (int itype=1; itype <= atom->ntypes; ++itype) + for (int jtype=1; jtype <= atom->ntypes; ++jtype) + h_cutsq(itype,jtype) = descriptor->cutsq[map[itype]][map[jtype]]; + k_cutsq.modify(); + k_cutsq.sync(); + + // clear setflag since coeff() called once with I,J = * * + + int n = atom->ntypes; + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + + int count = 0; + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + count++; + } + k_setflag.modify(); + k_setflag.sync(); + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + + // set up model, descriptor, and mliap data structures + model->init(); + descriptor->init(); + int gradgradflag = -1; + delete data; + data = new MLIAPDataKokkos(lmp, gradgradflag, map, model, descriptor, this); + data->init(); +} + +/* ---------------------------------------------------------------------- + add energies to eng_vdwl and per-atom energy +------------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::e_tally(MLIAPData* data) +{ + if (eflag_global) eng_vdwl += data->energy; + if (eflag_atom) { + MLIAPDataKokkos *k_data = static_cast*>(data); + k_data->sync(execution_space, IATOMS_MASK | EATOMS_MASK); + auto d_iatoms = k_data->k_iatoms.template view(); + auto d_eatoms = k_data->k_eatoms.template view(); + auto d_eatom = k_eatom.template view(); + Kokkos::parallel_for(data->nlistatoms, KOKKOS_LAMBDA (int ii) { + d_eatom(d_iatoms(ii)) = d_eatoms(ii); + }); + k_eatom.modify(); + // This sync has to be here for the hybrid pair type + k_eatom.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMLIAPKokkos::init_style() +{ + + PairMLIAP::init_style(); + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairMLIAPKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairMLIAPKokkos; +#endif +} diff --git a/src/KOKKOS/pair_mliap_kokkos.h b/src/KOKKOS/pair_mliap_kokkos.h new file mode 100644 index 0000000000..1acac6bf24 --- /dev/null +++ b/src/KOKKOS/pair_mliap_kokkos.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Matt Bettencourt (NVIDIA) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(mliap/kk,PairMLIAPKokkos); +PairStyle(mliap/kk/device,PairMLIAPKokkos); +PairStyle(mliap/kk/host,PairMLIAPKokkos); +// clang-format off +#else + +#ifndef LMP_PAIR_MLIAP_KOKKOS_H +#define LMP_PAIR_MLIAP_KOKKOS_H + +#include "pair_mliap.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class PairMLIAPKokkos : public PairMLIAP { +public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + PairMLIAPKokkos(class LAMMPS*); + ~PairMLIAPKokkos(); + void settings(int narg, char ** arg); + void init_style(); + + void compute(int, int); + void e_tally(MLIAPData* data); + + void allocate(); + + void coeff(int narg, char **arg); + typename AT::t_x_array_randomread x; + typename AT::t_x_array_randomread v; + typename AT::t_f_array f; + DAT::tdual_int_1d k_map; + DAT::tdual_double_2d k_cutsq; + DAT::tdual_int_2d k_setflag; + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_double_2d k_vatom; + + + friend void pair_virial_fdotr_compute(PairMLIAPKokkos*); +}; + +} +#endif +#endif diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 7619883047..fcb89b26e4 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -37,9 +37,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index 2a1205a65d..fa8ba8ca21 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 96b6e75307..9ca86c3e95 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a6ef904417..c335ed526f 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_pace_kokkos.cpp b/src/KOKKOS/pair_pace_kokkos.cpp index 4ffc971cea..dd5b97fe32 100644 --- a/src/KOKKOS/pair_pace_kokkos.cpp +++ b/src/KOKKOS/pair_pace_kokkos.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract aE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -29,11 +29,11 @@ #include "neighbor_kokkos.h" #include "neigh_request.h" -#include "ace_c_basis.h" -#include "ace_evaluator.h" -#include "ace_recursive.h" -#include "ace_version.h" -#include "ace_radial.h" +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" +#include "ace-evaluator/ace_radial.h" #include namespace LAMMPS_NS { diff --git a/src/KOKKOS/pair_pace_kokkos.h b/src/KOKKOS/pair_pace_kokkos.h index bb476dc8bb..cc2a3cb674 100644 --- a/src/KOKKOS/pair_pace_kokkos.h +++ b/src/KOKKOS/pair_pace_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -24,7 +24,7 @@ PairStyle(pace/kk/host,PairPACEKokkos); #define LMP_PAIR_PACE_KOKKOS_H #include "pair_pace.h" -#include "ace_radial.h" +#include "ace-evaluator/ace_radial.h" #include "kokkos_type.h" #include "pair_kokkos.h" diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index bb6ee0c1f1..af3ac26663 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -3238,7 +3238,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces const F_FLOAT inv_sin_ijk_rnd = 1.0 / sin_ijk_rnd; const F_FLOAT inv_sin_jil_rnd = 1.0 / sin_jil_rnd; +#ifdef LMP_KOKKOS_GPU #pragma unroll +#endif for (int d = 0; d < 3; d++) { // dcos_omega_di F_FLOAT dcos_omega_dk = ((htra-arg*hnra) * inv_rik) * delik[d] - dellk[d]; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 836a2de731..5edf439641 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp index 954a086412..e227486d38 100644 --- a/src/KOKKOS/pair_snap_kokkos.cpp +++ b/src/KOKKOS/pair_snap_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 2937359822..fba95a679e 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index d36497964e..45bacb4c97 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a3d8d11380..679d022437 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index 06e4341b68..80235d2844 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 59b2c0516f..b1514c8c6f 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index ef34b83731..80226d3770 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 0d3f88d10d..b7a1f05ceb 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index fb4c653841..5db19fa38a 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 0e78fa785c..8ae5bf1269 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -46,8 +46,18 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 +// A point of optimization with the pairwise force calculation is to hand-tune +// the number of atoms per team, which cannot be done (yet?) with the standard +// 1-d RangePolicy. A more intuitive way to do this is with team parallelism, +// where you specify the team size, but this currently leads to a regression +// on CUDA due to the way Kokkos handles cache carveout preferences. This is +// being worked on in https://github.com/kokkos/kokkos/pull/4295 . Until that is +// worked out/merged, the workaround is using a Rank 2 MDRangePolicy, where the +// second dimension is trivially of length 1, because "team" == block sizes can +// be explicitly set with MDRangePolicies. It has been confirmed that the performance +// regression from using a TeamPolicy goes away after addressing the cache carveout. +// This is a convenience flag to make it easy to toggle team parallelism later. +#define LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND /* ---------------------------------------------------------------------- */ @@ -232,8 +242,21 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) } else if (neighflag == HALFTHREAD) { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else { + if (ExecutionSpaceFromDevice::space == Host) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { +#ifdef LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND + Kokkos::parallel_for(Kokkos::MDRangePolicy, Kokkos::LaunchBounds, + TagPairTersoffCompute >({0,0},{inum,1},{block_size_compute_tersoff_force,1}),*this); +#else + int team_count = (inum + block_size_compute_tersoff_force - 1) / block_size_compute_tersoff_force; + Kokkos::TeamPolicy, + TagPairTersoffCompute> team_policy(team_count, block_size_compute_tersoff_force); + Kokkos::parallel_for(team_policy, *this); +#endif + } + } ev_all += ev; } @@ -311,7 +334,7 @@ void PairTersoffKokkos::operator()(TagPairTersoffComputeShortNeigh, template template KOKKOS_INLINE_FUNCTION -void PairTersoffKokkos::operator()(TagPairTersoffCompute, const int &ii, EV_FLOAT& ev) const { +void PairTersoffKokkos::tersoff_compute(const int &ii, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -477,12 +500,59 @@ void PairTersoffKokkos::operator()(TagPairTersoffCompute +template +KOKKOS_INLINE_FUNCTION +void PairTersoffKokkos::operator()(TagPairTersoffCompute, const int &ii, EV_FLOAT& ev) const { + this->template tersoff_compute(ii, ev); +} + template template KOKKOS_INLINE_FUNCTION void PairTersoffKokkos::operator()(TagPairTersoffCompute, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairTersoffCompute(), ii, ev); + this->template tersoff_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffKokkos::operator()(TagPairTersoffCompute, const int &ii, const int&, EV_FLOAT& ev) const { + this->template tersoff_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffKokkos::operator()(TagPairTersoffCompute, const int &ii, const int&) const { + EV_FLOAT ev; + this->template tersoff_compute(ii, ev); +} + +// TeamPolicy versions +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffKokkos::operator()(TagPairTersoffCompute, const typename Kokkos::TeamPolicy >::member_type &team, EV_FLOAT& ev) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_energy + team.team_rank(); + + if (ii < inum) + this->template tersoff_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffKokkos::operator()(TagPairTersoffCompute, const typename Kokkos::TeamPolicy >::member_type &team) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_force + team.team_rank(); + + if (ii < inum) { + EV_FLOAT ev; + this->template tersoff_compute(ii, ev); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index ecd54a77fa..522fdd4ee8 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -43,12 +43,19 @@ class PairTersoffKokkos : public PairTersoff { typedef ArrayTypes AT; typedef EV_FLOAT value_type; + // Static blocking size for PairTersoffCompute, EVFLAG == 0 + static constexpr int block_size_compute_tersoff_force = 128; + // EVFLAG == 1, intentionally different due to how Kokkos implements + // reductions vs simple parallel_for + static constexpr int block_size_compute_tersoff_energy = 256; + PairTersoffKokkos(class LAMMPS *); ~PairTersoffKokkos() override; void compute(int, int) override; void coeff(int, char **) override; void init_style() override; + // RangePolicy versions template KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffCompute, const int&, EV_FLOAT&) const; @@ -57,9 +64,31 @@ class PairTersoffKokkos : public PairTersoff { KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffCompute, const int&) const; + // MDRangePolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffCompute, const int&, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffCompute, const int&, const int&) const; + + // TeamPolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffCompute, const typename Kokkos::TeamPolicy >::member_type&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffCompute, const typename Kokkos::TeamPolicy >::member_type&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffComputeShortNeigh, const int&) const; + template + KOKKOS_INLINE_FUNCTION + void tersoff_compute(const int&, EV_FLOAT&) const; + KOKKOS_INLINE_FUNCTION double ters_fc_k(const Param& param, const F_FLOAT &r) const; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index 203cfba134..0036c7f007 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -36,8 +36,18 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 +// A point of optimization with the pairwise force calculation is to hand-tune +// the number of atoms per team, which cannot be done (yet?) with the standard +// 1-d RangePolicy. A more intuitive way to do this is with team parallelism, +// where you specify the team size, but this currently leads to a regression +// on CUDA due to the way Kokkos handles cache carveout preferences. This is +// being worked on in https://github.com/kokkos/kokkos/pull/4295 . Until that is +// worked out/merged, the workaround is using a Rank 2 MDRangePolicy, where the +// second dimension is trivially of length 1, because "team" == block sizes can +// be explicitly set with MDRangePolicies. It has been confirmed that the performance +// regression from using a TeamPolicy goes away after addressing the cache carveout. +// This is a convenience flag to make it easy to toggle team parallelism later. +#define LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND /* ---------------------------------------------------------------------- */ @@ -222,8 +232,21 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) } else if (neighflag == HALFTHREAD) { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else { + if (ExecutionSpaceFromDevice::space == Host) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { +#ifdef LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND + Kokkos::parallel_for(Kokkos::MDRangePolicy, Kokkos::LaunchBounds, + TagPairTersoffMODCompute >({0,0},{inum,1},{block_size_compute_tersoff_force,1}),*this); +#else + int team_count = (inum + block_size_compute_tersoff_force - 1) / block_size_compute_tersoff_force; + Kokkos::TeamPolicy, + TagPairTersoffMODCompute> team_policy(team_count, block_size_compute_tersoff_force); + Kokkos::parallel_for(team_policy, *this); +#endif + } + } ev_all += ev; } @@ -301,7 +324,7 @@ void PairTersoffMODKokkos::operator()(TagPairTersoffMODComputeShortN template template KOKKOS_INLINE_FUNCTION -void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const int &ii, EV_FLOAT& ev) const { +void PairTersoffMODKokkos::tersoff_mod_compute(const int &ii, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -474,12 +497,59 @@ void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute +template +KOKKOS_INLINE_FUNCTION +void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const int &ii, EV_FLOAT& ev) const { + this->template tersoff_mod_compute(ii, ev); +} + template template KOKKOS_INLINE_FUNCTION void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairTersoffMODCompute(), ii, ev); + this->template tersoff_mod_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const int &ii, const int&, EV_FLOAT& ev) const { + this->template tersoff_mod_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const int &ii, const int&) const { + EV_FLOAT ev; + this->template tersoff_mod_compute(ii, ev); +} + +// TeamPolicy versions +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const typename Kokkos::TeamPolicy >::member_type &team, EV_FLOAT& ev) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_energy + team.team_rank(); + + if (ii < inum) + this->template tersoff_mod_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffMODKokkos::operator()(TagPairTersoffMODCompute, const typename Kokkos::TeamPolicy >::member_type &team) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_force + team.team_rank(); + + if (ii < inum) { + EV_FLOAT ev; + this->template tersoff_mod_compute(ii, ev); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index d0c2f61648..b5b573fb4d 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -43,12 +43,19 @@ class PairTersoffMODKokkos : public PairTersoffMOD { typedef ArrayTypes AT; typedef EV_FLOAT value_type; + // Static blocking size for PairTersoffCompute, EVFLAG == 0 + static constexpr int block_size_compute_tersoff_force = 128; + // EVFLAG == 1, intentionally different due to how Kokkos implements + // reductions vs simple parallel_for + static constexpr int block_size_compute_tersoff_energy = 256; + PairTersoffMODKokkos(class LAMMPS *); ~PairTersoffMODKokkos() override; void compute(int, int) override; void coeff(int, char **) override; void init_style() override; + // RangePolicy versions template KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffMODCompute, const int&, EV_FLOAT&) const; @@ -57,9 +64,31 @@ class PairTersoffMODKokkos : public PairTersoffMOD { KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffMODCompute, const int&) const; + // MDRangePolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffMODCompute, const int&, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffMODCompute, const int&, const int&) const; + + // TeamPolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffMODCompute, const typename Kokkos::TeamPolicy >::member_type&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffMODCompute, const typename Kokkos::TeamPolicy >::member_type&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffMODComputeShortNeigh, const int&) const; + template + KOKKOS_INLINE_FUNCTION + void tersoff_mod_compute(const int&, EV_FLOAT&) const; + KOKKOS_INLINE_FUNCTION double ters_fc_k(const Param& param, const F_FLOAT &r) const; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 4068f14f6d..44d8757a37 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -38,8 +38,18 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 +// A point of optimization with the pairwise force calculation is to hand-tune +// the number of atoms per team, which cannot be done (yet?) with the standard +// 1-d RangePolicy. A more intuitive way to do this is with team parallelism, +// where you specify the team size, but this currently leads to a regression +// on CUDA due to the way Kokkos handles cache carveout preferences. This is +// being worked on in https://github.com/kokkos/kokkos/pull/4295 . Until that is +// worked out/merged, the workaround is using a Rank 2 MDRangePolicy, where the +// second dimension is trivially of length 1, because "team" == block sizes can +// be explicitly set with MDRangePolicies. It has been confirmed that the performance +// regression from using a TeamPolicy goes away after addressing the cache carveout. +// This is a convenience flag to make it easy to toggle team parallelism later. +#define LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND /* ---------------------------------------------------------------------- */ @@ -235,8 +245,21 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) } else if (neighflag == HALFTHREAD) { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else { + if (ExecutionSpaceFromDevice::space == Host) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { +#ifdef LMP_KOKKOS_TERSOFF_MDRANGEPOLICY_WORKAROUND + Kokkos::parallel_for(Kokkos::MDRangePolicy, Kokkos::LaunchBounds, + TagPairTersoffZBLCompute >({0,0},{inum,1},{block_size_compute_tersoff_force,1}),*this); +#else + int team_count = (inum + block_size_compute_tersoff_force - 1) / block_size_compute_tersoff_force; + Kokkos::TeamPolicy, + TagPairTersoffZBLCompute> team_policy(team_count, block_size_compute_tersoff_force); + Kokkos::parallel_for(team_policy, *this); +#endif + } + } ev_all += ev; } @@ -314,7 +337,7 @@ void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLComputeShortN template template KOKKOS_INLINE_FUNCTION -void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const int &ii, EV_FLOAT& ev) const { +void PairTersoffZBLKokkos::tersoff_zbl_compute(const int &ii, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -517,12 +540,59 @@ void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute +template +KOKKOS_INLINE_FUNCTION +void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const int &ii, EV_FLOAT& ev) const { + this->template tersoff_zbl_compute(ii, ev); +} + template template KOKKOS_INLINE_FUNCTION void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairTersoffZBLCompute(), ii, ev); + this->template tersoff_zbl_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const int &ii, const int&, EV_FLOAT& ev) const { + this->template tersoff_zbl_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const int &ii, const int&) const { + EV_FLOAT ev; + this->template tersoff_zbl_compute(ii, ev); +} + +// TeamPolicy versions +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const typename Kokkos::TeamPolicy >::member_type &team, EV_FLOAT& ev) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_energy + team.team_rank(); + + if (ii < inum) + this->template tersoff_zbl_compute(ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairTersoffZBLKokkos::operator()(TagPairTersoffZBLCompute, const typename Kokkos::TeamPolicy >::member_type &team) const { + + const int ii = team.league_rank() * block_size_compute_tersoff_force + team.team_rank(); + + if (ii < inum) { + EV_FLOAT ev; + this->template tersoff_zbl_compute(ii, ev); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index bafdbc6023..862bae52fb 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -43,12 +43,19 @@ class PairTersoffZBLKokkos : public PairTersoffZBL { typedef ArrayTypes AT; typedef EV_FLOAT value_type; + // Static blocking size for PairTersoffCompute, EVFLAG == 0 + static constexpr int block_size_compute_tersoff_force = 128; + // EVFLAG == 1, intentionally different due to how Kokkos implements + // reductions vs simple parallel_for + static constexpr int block_size_compute_tersoff_energy = 256; + PairTersoffZBLKokkos(class LAMMPS *); ~PairTersoffZBLKokkos() override; void compute(int, int) override; void coeff(int, char **) override; void init_style() override; + // RangePolicy versions template KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffZBLCompute, const int&, EV_FLOAT&) const; @@ -57,9 +64,31 @@ class PairTersoffZBLKokkos : public PairTersoffZBL { KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffZBLCompute, const int&) const; + // MDRangePolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffZBLCompute, const int&, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffZBLCompute, const int&, const int&) const; + + // TeamPolicy versions + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffZBLCompute, const typename Kokkos::TeamPolicy >::member_type&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairTersoffZBLCompute, const typename Kokkos::TeamPolicy >::member_type&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairTersoffZBLComputeShortNeigh, const int&) const; + template + KOKKOS_INLINE_FUNCTION + void tersoff_zbl_compute(const int&, EV_FLOAT&) const; + KOKKOS_INLINE_FUNCTION double ters_fc_k(const Param& param, const F_FLOAT &r) const; diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 432cfbcf20..aa8cb550c7 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index ec0e4e2e7e..4cd12b3e07 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 7672385dfb..c288198b1b 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -34,9 +34,6 @@ using namespace LAMMPS_NS; -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 - /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 481f4dabb2..b24ff66968 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index e881196e5e..4303687939 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index 376ad8f600..bd33cdb5e0 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index c700b30db2..b89af4639b 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index 7e35bb2d1b..5238bc7ca5 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp index aead3788ec..efdd932987 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 8d3275370e..f79a6a1caa 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index fd76fa94b6..cfee46e916 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index 06335c8f8e..017e4e5ee4 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index f3bd241b41..efc6742a25 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index a2d3e274b6..a62c14f00b 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 2efd9133ac..78a3dfa669 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 2769d132cb..fd58f1c4f3 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/third_order_kokkos.cpp b/src/KOKKOS/third_order_kokkos.cpp index 5216b7910c..933b3f66b9 100644 --- a/src/KOKKOS/third_order_kokkos.cpp +++ b/src/KOKKOS/third_order_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/third_order_kokkos.h b/src/KOKKOS/third_order_kokkos.h index 5cdf39efd0..c3b001d495 100644 --- a/src/KOKKOS/third_order_kokkos.h +++ b/src/KOKKOS/third_order_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/transpose_helper_kokkos.h b/src/KOKKOS/transpose_helper_kokkos.h index 676b6da530..3b84873b6b 100644 --- a/src/KOKKOS/transpose_helper_kokkos.h +++ b/src/KOKKOS/transpose_helper_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 573a6118b9..e3fc6fe925 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index a45de20f7f..067df54f4f 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 2dba85d6a6..94b0571d4c 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 59da5a742c..fa69df74af 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_const.h b/src/KSPACE/ewald_const.h index 3562b93644..f529fb911a 100644 --- a/src/KSPACE/ewald_const.h +++ b/src/KSPACE/ewald_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index 2aeacd3609..7a3a1da8ff 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index a65aca2095..b3d22ee4b4 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index cd5f2209c9..c679e164f7 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index c6c2063650..b5f97b4af4 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 1374905a26..7943ffd194 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 05017e1c76..3c8cc59005 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index 7a338eddd4..a9956f4397 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 3d15be9e2b..f4ddeebc4d 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp index 56a59755a1..478cf6fc9d 100644 --- a/src/KSPACE/fft3d_wrap.cpp +++ b/src/KSPACE/fft3d_wrap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index 708d6354d2..f72cfd4622 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index 729e39466e..7b68deeeb9 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index 5bfacbac91..75ac318226 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/kissfft.h b/src/KSPACE/kissfft.h index cfc672902e..89906076c1 100644 --- a/src/KSPACE/kissfft.h +++ b/src/KSPACE/kissfft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 60930943b0..5423be9a22 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -125,9 +125,8 @@ void MSM::init() triclinic_check(); if (domain->dimension == 2) error->all(FLERR,"Cannot (yet) use MSM with 2d simulation"); - if (comm->style != 0) - error->universe_all(FLERR,"MSM can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"MSM can only currently be used with comm_style brick"); if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index b063e4f3a8..bf41710a31 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index a04cf4b764..5b14b9b3ae 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index ad5c4f2a67..b2db9755f1 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 8298fe792c..cc56ada7e2 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 9d6b821d0a..e76526457e 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index df6342f627..d039ccb62c 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 2eebbb26ad..7b65919047 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 50e5c9052c..0b2cb45b23 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index ae6b71a441..03efff198b 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index f20ecb6285..bef9baa8ad 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index 77ce4e205c..37cf71072e 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index b4beaa9766..820b76b96f 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index 7a2474c0f7..e4cd9ded45 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 6b991beec7..7d3df59584 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 8629e80efb..8fcec92aff 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp index 11c4579c6f..1800107679 100644 --- a/src/KSPACE/pair_coul_msm.cpp +++ b/src/KSPACE/pair_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index ad0d1427d2..c8bc9ef326 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_streitz.cpp b/src/KSPACE/pair_coul_streitz.cpp index d0ad285f31..67d3466d6a 100644 --- a/src/KSPACE/pair_coul_streitz.cpp +++ b/src/KSPACE/pair_coul_streitz.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_coul_streitz.h b/src/KSPACE/pair_coul_streitz.h index eb1032aadd..059ec3f6ae 100644 --- a/src/KSPACE/pair_coul_streitz.h +++ b/src/KSPACE/pair_coul_streitz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index d1ca3117e9..3d88d914cb 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index c67cfb8c36..ed40e2afca 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp index c0e7878f62..7f54b198d8 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index b3409035e2..d0b325953c 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 02dd4ac541..98fb162872 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index b077b84a56..092fc81945 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index da9a783dec..cd4c89bef6 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index 6800f05fb6..7aec4c79ee 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp index 8ed150f266..dda3ed0d1a 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.cpp +++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index 4d3b326085..49fc514e6e 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index d0e4b74309..817b335b3a 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -19,8 +19,6 @@ #include "pair_lj_cut_tip4p_long.h" -#include -#include #include "angle.h" #include "atom.h" #include "bond.h" @@ -32,6 +30,8 @@ #include "memory.h" #include "error.h" +#include +#include using namespace LAMMPS_NS; @@ -474,9 +474,17 @@ void PairLJCutTIP4PLong::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index bf5deab14e..3a07ce31d3 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index c1bba53d75..5f77009d6c 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index dab24d0c53..e513f730db 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index cf947f2e19..8c331922f6 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -19,8 +19,6 @@ #include "pair_lj_long_tip4p_long.h" -#include -#include #include "angle.h" #include "atom.h" #include "bond.h" @@ -32,6 +30,8 @@ #include "memory.h" #include "error.h" +#include +#include using namespace LAMMPS_NS; @@ -1489,9 +1489,17 @@ void PairLJLongTIP4PLong::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index a7f1fac4d6..ba87117302 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 16cf04dea1..83eeccca9c 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -431,9 +431,17 @@ void PairTIP4PLong::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index b64a08bf3d..a0f2915743 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 6c29a817e0..5976f39ad3 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 5d8fa76ec7..0d5d966a3f 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index d4b5326095..69e819e74b 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 3f1c293415..e36b13defb 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 04c358841f..965009e08c 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -117,14 +117,13 @@ void PPPMDipole::init() if (domain->dimension == 2) error->all(FLERR,"Cannot use PPPMDipole with 2d simulation"); - if (comm->style != 0) - error->universe_all(FLERR,"PPPMDipole can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"PPPMDipole can only currently be used with comm_style brick"); if (!atom->mu) error->all(FLERR,"Kspace style requires atom attribute mu"); - if (atom->mu && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff" - " ad with dipoles"); + if (atom->mu && differentiation_flag == 1) + error->all(FLERR,"Cannot (yet) use kspace_modify diff ad with dipoles"); if (dipoleflag && strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); @@ -138,8 +137,7 @@ void PPPMDipole::init() } if (order < 2 || order > MAXORDER) - error->all(FLERR,"PPPMDipole order cannot be < 2 or > {}", - MAXORDER); + error->all(FLERR,"PPPMDipole order cannot be < 2 or > {}", MAXORDER); // compute two charge force diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index 3408a20086..edc969b0f3 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 912acdec15..14e0de593d 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -102,14 +102,13 @@ void PPPMDipoleSpin::init() if (domain->dimension == 2) error->all(FLERR, "Cannot use PPPMDipoleSpin with 2d simulation"); - if (comm->style != 0) - error->universe_all(FLERR,"PPPMDipoleSpin can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"PPPMDipoleSpin can only currently be used with comm_style brick"); if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp"); - if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use" - " kspace_modify diff ad with spins"); + if (atom->sp && differentiation_flag == 1) + error->all(FLERR,"Cannot (yet) use kspace_modify diff ad with spins"); if (spinflag && strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"'metal' units have to be used with spins"); @@ -123,8 +122,7 @@ void PPPMDipoleSpin::init() } if (order < 2 || order > MAXORDER) - error->all(FLERR,"PPPMDipoleSpin order cannot be < 2 or > {}", - MAXORDER); + error->all(FLERR,"PPPMDipoleSpin order cannot be < 2 or > {}",MAXORDER); // compute two charge force diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index f70d157b8d..9c81dea268 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 61b50f5364..e797e2d858 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -266,9 +266,8 @@ void PPPMDisp::init() if (domain->dimension == 2) error->all(FLERR,"Cannot use PPPMDisp with 2d simulation"); - if (comm->style != 0) - error->universe_all(FLERR,"PPPMDisp can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"PPPMDisp can only currently be used with comm_style brick"); if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use non-periodic boundaries with PPPMDisp"); @@ -279,8 +278,7 @@ void PPPMDisp::init() } if (order > MAXORDER || order_6 > MAXORDER) - error->all(FLERR,"PPPMDisp coulomb or dispersion order cannot" - " be greater than {}",MAXORDER); + error->all(FLERR,"PPPMDisp coulomb or dispersion order cannot be greater than {}",MAXORDER); // compute two charge force @@ -328,8 +326,7 @@ void PPPMDisp::init() else error->all(FLERR,"Unsupported mixing rule in kspace_style pppm/disp"); break; default: - error->all(FLERR,std::string("Unsupported order in kspace_style " - "pppm/disp, pair_style ") + error->all(FLERR,std::string("Unsupported order in kspace_style pppm/disp, pair_style ") + force->pair_style); } function[k] = 1; diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index f23382c1e1..0901cdbe82 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 92b811984c..c5ed2f26d6 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index e9d5babe0f..9cb9d112e2 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index fb9b5ee4c1..369c5e61c0 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index 92e05d39b1..f434c19caf 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index 490c092004..baa4550798 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 0e6b2cc91b..6af532c409 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index c3e8fafdac..2b2883e560 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/remap.h b/src/KSPACE/remap.h index 0e0663be35..59d47ede53 100644 --- a/src/KSPACE/remap.h +++ b/src/KSPACE/remap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp index 10e14d5618..ca98748011 100644 --- a/src/KSPACE/remap_wrap.cpp +++ b/src/KSPACE/remap_wrap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index dc59ad7402..fc34bc2df1 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp index 049d9ce44e..f692d28084 100644 --- a/src/LATBOLTZ/fix_lb_fluid.cpp +++ b/src/LATBOLTZ/fix_lb_fluid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -181,9 +181,9 @@ FixLbFluid::FixLbFluid(LAMMPS *lmp, int narg, char **arg) : // we require continuous time stepping time_depend = 1; - if (narg < 6) error->all(FLERR, "Illegal fix lb/fluid command"); + if (narg < 6) utils::missing_cmd_args(FLERR, "fix lb/fluid",error); - if (comm->style != 0) + if (comm->style != Comm::BRICK) error->universe_all(FLERR, "Fix lb/fluid can only currently be used with comm_style brick"); MPI_Comm_rank(world, &me); @@ -2483,7 +2483,8 @@ void FixLbFluid::write_restartfile() // we only take 1/2 force here. We can use fnew as it will be overwritten in initial_integrate. // This ensures total momentum is conserved after a restart. - double etacov[numvel]; + std::vector etacov; + etacov.resize(numvel); for (int i = 0; i < subNbx; i++) for (int j = 0; j < subNby; j++) for (int k = 0; k < subNbz; k++) { diff --git a/src/LATBOLTZ/fix_lb_fluid.h b/src/LATBOLTZ/fix_lb_fluid.h index a7843d4db2..19cd2c6dc3 100644 --- a/src/LATBOLTZ/fix_lb_fluid.h +++ b/src/LATBOLTZ/fix_lb_fluid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/fix_lb_momentum.cpp b/src/LATBOLTZ/fix_lb_momentum.cpp index b1683e90ac..96f48a8500 100644 --- a/src/LATBOLTZ/fix_lb_momentum.cpp +++ b/src/LATBOLTZ/fix_lb_momentum.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/fix_lb_momentum.h b/src/LATBOLTZ/fix_lb_momentum.h index 51eaed4df5..37edcae7c6 100644 --- a/src/LATBOLTZ/fix_lb_momentum.h +++ b/src/LATBOLTZ/fix_lb_momentum.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/fix_lb_viscous.cpp b/src/LATBOLTZ/fix_lb_viscous.cpp index 1656501613..ae05493187 100644 --- a/src/LATBOLTZ/fix_lb_viscous.cpp +++ b/src/LATBOLTZ/fix_lb_viscous.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/fix_lb_viscous.h b/src/LATBOLTZ/fix_lb_viscous.h index d4891369af..a239c5cb9f 100644 --- a/src/LATBOLTZ/fix_lb_viscous.h +++ b/src/LATBOLTZ/fix_lb_viscous.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATBOLTZ/latboltz_const.h b/src/LATBOLTZ/latboltz_const.h index 618e3616df..65f717cf48 100644 --- a/src/LATBOLTZ/latboltz_const.h +++ b/src/LATBOLTZ/latboltz_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index f97162cd40..d2bde641bf 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index 18730e7f5e..c3af3c4e3f 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -47,7 +47,7 @@ class FixLatte : public Fix { int coulomb, pbcflag, pe_peratom, virial_global, virial_peratom, neighflag; int exclude, excludebit; int eflag_caller; - char *id_pe,*id_exclude; + char *id_pe, *id_exclude; int *exclusion_group_ptr; int setupflag, newsystem; bigint natoms_last; diff --git a/src/MACHDYN/atom_vec_smd.cpp b/src/MACHDYN/atom_vec_smd.cpp index cfceadfbd4..0a7126ee93 100644 --- a/src/MACHDYN/atom_vec_smd.cpp +++ b/src/MACHDYN/atom_vec_smd.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h index bde5b4595d..6d0ba383d4 100644 --- a/src/MACHDYN/atom_vec_smd.h +++ b/src/MACHDYN/atom_vec_smd.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_contact_radius.cpp b/src/MACHDYN/compute_smd_contact_radius.cpp index 7a10b563f8..4f835e62a2 100644 --- a/src/MACHDYN/compute_smd_contact_radius.cpp +++ b/src/MACHDYN/compute_smd_contact_radius.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_contact_radius.h b/src/MACHDYN/compute_smd_contact_radius.h index 3891bc8800..8a528c1379 100644 --- a/src/MACHDYN/compute_smd_contact_radius.h +++ b/src/MACHDYN/compute_smd_contact_radius.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_damage.cpp b/src/MACHDYN/compute_smd_damage.cpp index f3b52ccfce..3ddee2731c 100644 --- a/src/MACHDYN/compute_smd_damage.cpp +++ b/src/MACHDYN/compute_smd_damage.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_damage.h b/src/MACHDYN/compute_smd_damage.h index 0200c2a3e3..616d789861 100644 --- a/src/MACHDYN/compute_smd_damage.h +++ b/src/MACHDYN/compute_smd_damage.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_hourglass_error.cpp b/src/MACHDYN/compute_smd_hourglass_error.cpp index 1e36c9d182..68c4778fef 100644 --- a/src/MACHDYN/compute_smd_hourglass_error.cpp +++ b/src/MACHDYN/compute_smd_hourglass_error.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_hourglass_error.h b/src/MACHDYN/compute_smd_hourglass_error.h index 8654028636..58df57cc6d 100644 --- a/src/MACHDYN/compute_smd_hourglass_error.h +++ b/src/MACHDYN/compute_smd_hourglass_error.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_internal_energy.cpp b/src/MACHDYN/compute_smd_internal_energy.cpp index 0d17588b13..136e50bd96 100644 --- a/src/MACHDYN/compute_smd_internal_energy.cpp +++ b/src/MACHDYN/compute_smd_internal_energy.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_internal_energy.h b/src/MACHDYN/compute_smd_internal_energy.h index 774e8f16e3..ded28192b7 100644 --- a/src/MACHDYN/compute_smd_internal_energy.h +++ b/src/MACHDYN/compute_smd_internal_energy.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_plastic_strain.cpp b/src/MACHDYN/compute_smd_plastic_strain.cpp index 3f5fbdf090..bb985a8c01 100644 --- a/src/MACHDYN/compute_smd_plastic_strain.cpp +++ b/src/MACHDYN/compute_smd_plastic_strain.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_plastic_strain.h b/src/MACHDYN/compute_smd_plastic_strain.h index 2315b2fcfe..aca1b2f972 100644 --- a/src/MACHDYN/compute_smd_plastic_strain.h +++ b/src/MACHDYN/compute_smd_plastic_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_plastic_strain_rate.cpp b/src/MACHDYN/compute_smd_plastic_strain_rate.cpp index d215b0e321..9ad37f29b2 100644 --- a/src/MACHDYN/compute_smd_plastic_strain_rate.cpp +++ b/src/MACHDYN/compute_smd_plastic_strain_rate.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_plastic_strain_rate.h b/src/MACHDYN/compute_smd_plastic_strain_rate.h index 29fb8b5669..3bc580df1b 100644 --- a/src/MACHDYN/compute_smd_plastic_strain_rate.h +++ b/src/MACHDYN/compute_smd_plastic_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_rho.cpp b/src/MACHDYN/compute_smd_rho.cpp index f05c7c6e83..6cbf7f0d9e 100644 --- a/src/MACHDYN/compute_smd_rho.cpp +++ b/src/MACHDYN/compute_smd_rho.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_rho.h b/src/MACHDYN/compute_smd_rho.h index b4d41f1ee7..c6ab65e35a 100644 --- a/src/MACHDYN/compute_smd_rho.h +++ b/src/MACHDYN/compute_smd_rho.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_defgrad.cpp b/src/MACHDYN/compute_smd_tlsph_defgrad.cpp index e8c78821dc..cbfd404460 100644 --- a/src/MACHDYN/compute_smd_tlsph_defgrad.cpp +++ b/src/MACHDYN/compute_smd_tlsph_defgrad.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_defgrad.h b/src/MACHDYN/compute_smd_tlsph_defgrad.h index 61ce69bc9d..c210d4f3e2 100644 --- a/src/MACHDYN/compute_smd_tlsph_defgrad.h +++ b/src/MACHDYN/compute_smd_tlsph_defgrad.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_dt.cpp b/src/MACHDYN/compute_smd_tlsph_dt.cpp index 44311fc4ce..334553a7c9 100644 --- a/src/MACHDYN/compute_smd_tlsph_dt.cpp +++ b/src/MACHDYN/compute_smd_tlsph_dt.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_dt.h b/src/MACHDYN/compute_smd_tlsph_dt.h index 7a4154da9a..9b26678f8a 100644 --- a/src/MACHDYN/compute_smd_tlsph_dt.h +++ b/src/MACHDYN/compute_smd_tlsph_dt.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp b/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp index 230a5946f8..85de6125c6 100644 --- a/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp +++ b/src/MACHDYN/compute_smd_tlsph_num_neighs.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_num_neighs.h b/src/MACHDYN/compute_smd_tlsph_num_neighs.h index 5c0a1295e1..08b1e3aef0 100644 --- a/src/MACHDYN/compute_smd_tlsph_num_neighs.h +++ b/src/MACHDYN/compute_smd_tlsph_num_neighs.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_shape.cpp b/src/MACHDYN/compute_smd_tlsph_shape.cpp index 5e69c6650b..8c1c420fba 100644 --- a/src/MACHDYN/compute_smd_tlsph_shape.cpp +++ b/src/MACHDYN/compute_smd_tlsph_shape.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_shape.h b/src/MACHDYN/compute_smd_tlsph_shape.h index e8d9080326..a311b57459 100644 --- a/src/MACHDYN/compute_smd_tlsph_shape.h +++ b/src/MACHDYN/compute_smd_tlsph_shape.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_strain.cpp b/src/MACHDYN/compute_smd_tlsph_strain.cpp index bb71792442..84987a9891 100644 --- a/src/MACHDYN/compute_smd_tlsph_strain.cpp +++ b/src/MACHDYN/compute_smd_tlsph_strain.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_strain.h b/src/MACHDYN/compute_smd_tlsph_strain.h index f1e3f43855..a76fea70b3 100644 --- a/src/MACHDYN/compute_smd_tlsph_strain.h +++ b/src/MACHDYN/compute_smd_tlsph_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp b/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp index d6da2d2288..72f92d54de 100644 --- a/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp +++ b/src/MACHDYN/compute_smd_tlsph_strain_rate.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_strain_rate.h b/src/MACHDYN/compute_smd_tlsph_strain_rate.h index 73a16d3ac3..a275d802c4 100644 --- a/src/MACHDYN/compute_smd_tlsph_strain_rate.h +++ b/src/MACHDYN/compute_smd_tlsph_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_stress.cpp b/src/MACHDYN/compute_smd_tlsph_stress.cpp index 724fff5b88..4e48003755 100644 --- a/src/MACHDYN/compute_smd_tlsph_stress.cpp +++ b/src/MACHDYN/compute_smd_tlsph_stress.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_tlsph_stress.h b/src/MACHDYN/compute_smd_tlsph_stress.h index 8be9ff44c9..f16a5282c4 100644 --- a/src/MACHDYN/compute_smd_tlsph_stress.h +++ b/src/MACHDYN/compute_smd_tlsph_stress.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_triangle_vertices.cpp b/src/MACHDYN/compute_smd_triangle_vertices.cpp index 89a2a24b89..e66f36c48e 100644 --- a/src/MACHDYN/compute_smd_triangle_vertices.cpp +++ b/src/MACHDYN/compute_smd_triangle_vertices.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_triangle_vertices.h b/src/MACHDYN/compute_smd_triangle_vertices.h index b7fa2e4fc2..d11b7b52ba 100644 --- a/src/MACHDYN/compute_smd_triangle_vertices.h +++ b/src/MACHDYN/compute_smd_triangle_vertices.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_effm.cpp b/src/MACHDYN/compute_smd_ulsph_effm.cpp index 35b0fe851d..e457b91e22 100644 --- a/src/MACHDYN/compute_smd_ulsph_effm.cpp +++ b/src/MACHDYN/compute_smd_ulsph_effm.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_effm.h b/src/MACHDYN/compute_smd_ulsph_effm.h index 5a653b48cd..844532ae4d 100644 --- a/src/MACHDYN/compute_smd_ulsph_effm.h +++ b/src/MACHDYN/compute_smd_ulsph_effm.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp b/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp index 7c181a6a82..f123729227 100644 --- a/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp +++ b/src/MACHDYN/compute_smd_ulsph_num_neighs.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_num_neighs.h b/src/MACHDYN/compute_smd_ulsph_num_neighs.h index 0d333e64c2..8d1d1555c5 100644 --- a/src/MACHDYN/compute_smd_ulsph_num_neighs.h +++ b/src/MACHDYN/compute_smd_ulsph_num_neighs.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_strain.cpp b/src/MACHDYN/compute_smd_ulsph_strain.cpp index eed26821b0..ea278832cf 100644 --- a/src/MACHDYN/compute_smd_ulsph_strain.cpp +++ b/src/MACHDYN/compute_smd_ulsph_strain.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_strain.h b/src/MACHDYN/compute_smd_ulsph_strain.h index b958c036fd..78f6046fc0 100644 --- a/src/MACHDYN/compute_smd_ulsph_strain.h +++ b/src/MACHDYN/compute_smd_ulsph_strain.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp b/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp index b690bfab88..0913f789f9 100644 --- a/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp +++ b/src/MACHDYN/compute_smd_ulsph_strain_rate.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_strain_rate.h b/src/MACHDYN/compute_smd_ulsph_strain_rate.h index 2d3e5e3157..8251c5523c 100644 --- a/src/MACHDYN/compute_smd_ulsph_strain_rate.h +++ b/src/MACHDYN/compute_smd_ulsph_strain_rate.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_stress.cpp b/src/MACHDYN/compute_smd_ulsph_stress.cpp index 22f563f918..4a98dd4ad6 100644 --- a/src/MACHDYN/compute_smd_ulsph_stress.cpp +++ b/src/MACHDYN/compute_smd_ulsph_stress.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_ulsph_stress.h b/src/MACHDYN/compute_smd_ulsph_stress.h index dc553beec8..83df0e16a3 100644 --- a/src/MACHDYN/compute_smd_ulsph_stress.h +++ b/src/MACHDYN/compute_smd_ulsph_stress.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_vol.cpp b/src/MACHDYN/compute_smd_vol.cpp index 2fdc4e34d2..cc7dbe441f 100644 --- a/src/MACHDYN/compute_smd_vol.cpp +++ b/src/MACHDYN/compute_smd_vol.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/compute_smd_vol.h b/src/MACHDYN/compute_smd_vol.h index e368633fba..5e3b5278b4 100644 --- a/src/MACHDYN/compute_smd_vol.h +++ b/src/MACHDYN/compute_smd_vol.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_adjust_dt.cpp b/src/MACHDYN/fix_smd_adjust_dt.cpp index 0890527640..6f7539b476 100644 --- a/src/MACHDYN/fix_smd_adjust_dt.cpp +++ b/src/MACHDYN/fix_smd_adjust_dt.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_adjust_dt.h b/src/MACHDYN/fix_smd_adjust_dt.h index afcac02e64..087c5a147e 100644 --- a/src/MACHDYN/fix_smd_adjust_dt.h +++ b/src/MACHDYN/fix_smd_adjust_dt.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.cpp b/src/MACHDYN/fix_smd_integrate_tlsph.cpp index cb020d330d..f138a3c387 100644 --- a/src/MACHDYN/fix_smd_integrate_tlsph.cpp +++ b/src/MACHDYN/fix_smd_integrate_tlsph.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.h b/src/MACHDYN/fix_smd_integrate_tlsph.h index d39f36f72a..70e49a5b41 100644 --- a/src/MACHDYN/fix_smd_integrate_tlsph.h +++ b/src/MACHDYN/fix_smd_integrate_tlsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.cpp b/src/MACHDYN/fix_smd_integrate_ulsph.cpp index 2a082078a6..8ef5c65b67 100644 --- a/src/MACHDYN/fix_smd_integrate_ulsph.cpp +++ b/src/MACHDYN/fix_smd_integrate_ulsph.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.h b/src/MACHDYN/fix_smd_integrate_ulsph.h index cbba1f5135..8c02959f66 100644 --- a/src/MACHDYN/fix_smd_integrate_ulsph.h +++ b/src/MACHDYN/fix_smd_integrate_ulsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_move_triangulated_surface.cpp b/src/MACHDYN/fix_smd_move_triangulated_surface.cpp index b0cf2e6740..441bc59a79 100644 --- a/src/MACHDYN/fix_smd_move_triangulated_surface.cpp +++ b/src/MACHDYN/fix_smd_move_triangulated_surface.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_move_triangulated_surface.h b/src/MACHDYN/fix_smd_move_triangulated_surface.h index 4ffc3dcc0f..2d2ab9226b 100644 --- a/src/MACHDYN/fix_smd_move_triangulated_surface.h +++ b/src/MACHDYN/fix_smd_move_triangulated_surface.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_setvel.cpp b/src/MACHDYN/fix_smd_setvel.cpp index 1b5578c7e0..7351edd0f9 100644 --- a/src/MACHDYN/fix_smd_setvel.cpp +++ b/src/MACHDYN/fix_smd_setvel.cpp @@ -13,7 +13,7 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_setvel.h b/src/MACHDYN/fix_smd_setvel.h index df5f16a09f..c2b2f46d4f 100644 --- a/src/MACHDYN/fix_smd_setvel.h +++ b/src/MACHDYN/fix_smd_setvel.h @@ -12,7 +12,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp index df23726b38..b236952e60 100644 --- a/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp +++ b/src/MACHDYN/fix_smd_tlsph_reference_configuration.cpp @@ -15,7 +15,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_tlsph_reference_configuration.h b/src/MACHDYN/fix_smd_tlsph_reference_configuration.h index 45ec11b6b5..09d42b103b 100644 --- a/src/MACHDYN/fix_smd_tlsph_reference_configuration.h +++ b/src/MACHDYN/fix_smd_tlsph_reference_configuration.h @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_wall_surface.cpp b/src/MACHDYN/fix_smd_wall_surface.cpp index 01c102d762..0715990076 100644 --- a/src/MACHDYN/fix_smd_wall_surface.cpp +++ b/src/MACHDYN/fix_smd_wall_surface.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/fix_smd_wall_surface.h b/src/MACHDYN/fix_smd_wall_surface.h index 07d0436417..fc7478c52b 100644 --- a/src/MACHDYN/fix_smd_wall_surface.h +++ b/src/MACHDYN/fix_smd_wall_surface.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_hertz.cpp b/src/MACHDYN/pair_smd_hertz.cpp index d115e71cdf..7c9eac217f 100644 --- a/src/MACHDYN/pair_smd_hertz.cpp +++ b/src/MACHDYN/pair_smd_hertz.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_hertz.h b/src/MACHDYN/pair_smd_hertz.h index 75bcfa9dca..e57faa48f5 100644 --- a/src/MACHDYN/pair_smd_hertz.h +++ b/src/MACHDYN/pair_smd_hertz.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp index 6c8f286fe5..845fed3352 100644 --- a/src/MACHDYN/pair_smd_tlsph.cpp +++ b/src/MACHDYN/pair_smd_tlsph.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_tlsph.h b/src/MACHDYN/pair_smd_tlsph.h index 6b4cb229a5..f0ff56f1c1 100644 --- a/src/MACHDYN/pair_smd_tlsph.h +++ b/src/MACHDYN/pair_smd_tlsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_triangulated_surface.cpp b/src/MACHDYN/pair_smd_triangulated_surface.cpp index a1d1cd4572..fbd2c14aa6 100644 --- a/src/MACHDYN/pair_smd_triangulated_surface.cpp +++ b/src/MACHDYN/pair_smd_triangulated_surface.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_triangulated_surface.h b/src/MACHDYN/pair_smd_triangulated_surface.h index 0c07d81a3a..ae7e8198be 100644 --- a/src/MACHDYN/pair_smd_triangulated_surface.h +++ b/src/MACHDYN/pair_smd_triangulated_surface.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_ulsph.cpp b/src/MACHDYN/pair_smd_ulsph.cpp index d19f45900f..716940c1b2 100644 --- a/src/MACHDYN/pair_smd_ulsph.cpp +++ b/src/MACHDYN/pair_smd_ulsph.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/pair_smd_ulsph.h b/src/MACHDYN/pair_smd_ulsph.h index 0cd6eefb83..49264a3a3b 100644 --- a/src/MACHDYN/pair_smd_ulsph.h +++ b/src/MACHDYN/pair_smd_ulsph.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/smd_material_models.cpp b/src/MACHDYN/smd_material_models.cpp index d0c1038f79..e8b894e87f 100644 --- a/src/MACHDYN/smd_material_models.cpp +++ b/src/MACHDYN/smd_material_models.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MACHDYN/smd_material_models.h b/src/MACHDYN/smd_material_models.h index 769b2aa375..8b7cfe2c66 100644 --- a/src/MACHDYN/smd_material_models.h +++ b/src/MACHDYN/smd_material_models.h @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp index 9e56b624d7..c72a399e85 100644 --- a/src/MANIFOLD/fix_manifoldforce.cpp +++ b/src/MANIFOLD/fix_manifoldforce.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_manifoldforce.h b/src/MANIFOLD/fix_manifoldforce.h index 5756428cd7..89044a806d 100644 --- a/src/MANIFOLD/fix_manifoldforce.h +++ b/src/MANIFOLD/fix_manifoldforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.cpp b/src/MANIFOLD/fix_nve_manifold_rattle.cpp index 1ccf7c2e04..b1efea951f 100644 --- a/src/MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/MANIFOLD/fix_nve_manifold_rattle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.h b/src/MANIFOLD/fix_nve_manifold_rattle.h index 2772b12f99..3eae9c4bc3 100644 --- a/src/MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/MANIFOLD/fix_nve_manifold_rattle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp index a7b2c5ed37..d8b91fdda1 100644 --- a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.h b/src/MANIFOLD/fix_nvt_manifold_rattle.h index 4fd9e96ae6..aadab93afb 100644 --- a/src/MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/MANIFOLD/fix_nvt_manifold_rattle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold.h b/src/MANIFOLD/manifold.h index ab4319fd80..63665b97d7 100644 --- a/src/MANIFOLD/manifold.h +++ b/src/MANIFOLD/manifold.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_cylinder.cpp b/src/MANIFOLD/manifold_cylinder.cpp index edd3ecf974..570c979fde 100644 --- a/src/MANIFOLD/manifold_cylinder.cpp +++ b/src/MANIFOLD/manifold_cylinder.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_cylinder.h b/src/MANIFOLD/manifold_cylinder.h index cff6dab4ce..1ab9b9fef0 100644 --- a/src/MANIFOLD/manifold_cylinder.h +++ b/src/MANIFOLD/manifold_cylinder.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_cylinder_dent.cpp b/src/MANIFOLD/manifold_cylinder_dent.cpp index a559b7bd75..498cf89cb0 100644 --- a/src/MANIFOLD/manifold_cylinder_dent.cpp +++ b/src/MANIFOLD/manifold_cylinder_dent.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_cylinder_dent.h b/src/MANIFOLD/manifold_cylinder_dent.h index 4f0251455c..7de1fd0ac1 100644 --- a/src/MANIFOLD/manifold_cylinder_dent.h +++ b/src/MANIFOLD/manifold_cylinder_dent.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_dumbbell.cpp b/src/MANIFOLD/manifold_dumbbell.cpp index 15a3713528..89c6521e72 100644 --- a/src/MANIFOLD/manifold_dumbbell.cpp +++ b/src/MANIFOLD/manifold_dumbbell.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_dumbbell.h b/src/MANIFOLD/manifold_dumbbell.h index 69ccbda875..ee97552e24 100644 --- a/src/MANIFOLD/manifold_dumbbell.h +++ b/src/MANIFOLD/manifold_dumbbell.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_ellipsoid.cpp b/src/MANIFOLD/manifold_ellipsoid.cpp index d42324b4a2..b18fb1b4ec 100644 --- a/src/MANIFOLD/manifold_ellipsoid.cpp +++ b/src/MANIFOLD/manifold_ellipsoid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_ellipsoid.h b/src/MANIFOLD/manifold_ellipsoid.h index 791b409074..efeeba7ed8 100644 --- a/src/MANIFOLD/manifold_ellipsoid.h +++ b/src/MANIFOLD/manifold_ellipsoid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_factory.cpp b/src/MANIFOLD/manifold_factory.cpp index 9524791916..7113dc4080 100644 --- a/src/MANIFOLD/manifold_factory.cpp +++ b/src/MANIFOLD/manifold_factory.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_factory.h b/src/MANIFOLD/manifold_factory.h index b242b8ec36..b3a573cbc3 100644 --- a/src/MANIFOLD/manifold_factory.h +++ b/src/MANIFOLD/manifold_factory.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_gaussian_bump.cpp b/src/MANIFOLD/manifold_gaussian_bump.cpp index 1483ff7489..2130f9f0a8 100644 --- a/src/MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/MANIFOLD/manifold_gaussian_bump.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_gaussian_bump.h b/src/MANIFOLD/manifold_gaussian_bump.h index 854a94f1a1..1310db9baa 100644 --- a/src/MANIFOLD/manifold_gaussian_bump.h +++ b/src/MANIFOLD/manifold_gaussian_bump.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_plane.cpp b/src/MANIFOLD/manifold_plane.cpp index 2c1ef91444..10c5aaf0f0 100644 --- a/src/MANIFOLD/manifold_plane.cpp +++ b/src/MANIFOLD/manifold_plane.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_plane.h b/src/MANIFOLD/manifold_plane.h index fc4dfa0514..10e6521259 100644 --- a/src/MANIFOLD/manifold_plane.h +++ b/src/MANIFOLD/manifold_plane.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_plane_wiggle.cpp b/src/MANIFOLD/manifold_plane_wiggle.cpp index be9a49dced..3eb2927248 100644 --- a/src/MANIFOLD/manifold_plane_wiggle.cpp +++ b/src/MANIFOLD/manifold_plane_wiggle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_plane_wiggle.h b/src/MANIFOLD/manifold_plane_wiggle.h index 4d1ab2845d..e1cd1143c4 100644 --- a/src/MANIFOLD/manifold_plane_wiggle.h +++ b/src/MANIFOLD/manifold_plane_wiggle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_sphere.h b/src/MANIFOLD/manifold_sphere.h index e8ba801476..3a2f3562a7 100644 --- a/src/MANIFOLD/manifold_sphere.h +++ b/src/MANIFOLD/manifold_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_spine.cpp b/src/MANIFOLD/manifold_spine.cpp index ddfaac1a62..bc36315b26 100644 --- a/src/MANIFOLD/manifold_spine.cpp +++ b/src/MANIFOLD/manifold_spine.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_spine.h b/src/MANIFOLD/manifold_spine.h index 2ea9f5b051..c2239221a9 100644 --- a/src/MANIFOLD/manifold_spine.h +++ b/src/MANIFOLD/manifold_spine.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_supersphere.h b/src/MANIFOLD/manifold_supersphere.h index 11c0a3fd1e..d71e9b68f7 100644 --- a/src/MANIFOLD/manifold_supersphere.h +++ b/src/MANIFOLD/manifold_supersphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_thylakoid.cpp b/src/MANIFOLD/manifold_thylakoid.cpp index a6cded49aa..3f674d8bda 100644 --- a/src/MANIFOLD/manifold_thylakoid.cpp +++ b/src/MANIFOLD/manifold_thylakoid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_thylakoid.h b/src/MANIFOLD/manifold_thylakoid.h index 5c30ccbdba..72ffb870ca 100644 --- a/src/MANIFOLD/manifold_thylakoid.h +++ b/src/MANIFOLD/manifold_thylakoid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_thylakoid_shared.cpp b/src/MANIFOLD/manifold_thylakoid_shared.cpp index 5efc20a298..6d2f8004bd 100644 --- a/src/MANIFOLD/manifold_thylakoid_shared.cpp +++ b/src/MANIFOLD/manifold_thylakoid_shared.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_thylakoid_shared.h b/src/MANIFOLD/manifold_thylakoid_shared.h index 67909802b0..17a6b37732 100644 --- a/src/MANIFOLD/manifold_thylakoid_shared.h +++ b/src/MANIFOLD/manifold_thylakoid_shared.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_torus.cpp b/src/MANIFOLD/manifold_torus.cpp index f09ffc4a96..c5c5bab674 100644 --- a/src/MANIFOLD/manifold_torus.cpp +++ b/src/MANIFOLD/manifold_torus.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANIFOLD/manifold_torus.h b/src/MANIFOLD/manifold_torus.h index 8155d79b27..53b4d391a7 100644 --- a/src/MANIFOLD/manifold_torus.h +++ b/src/MANIFOLD/manifold_torus.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 23a4d49566..6edd2fbbb0 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 1b98d21d12..ed17587988 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index ef34721389..5e7373b4df 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index a82028687c..d68df368a7 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index fa3f407fc1..a78904051d 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 67309ee833..2eb85a7fb1 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 01d2516415..18ae7fb1db 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index ed2deb0225..536ee2b16a 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index 9e125c3403..663e448a3c 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 7ce4fac12f..bbfee0f9bc 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index b1d128db24..69557a425e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 483675021b..b210d1cc07 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index ddaf378445..126544ddc5 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 3b6cf221e4..c0fc8c6164 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index e5ea235363..ac1ac0ea62 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 6aed74edc0..23c13f1b92 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index b14d47f7f0..ee824d291b 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 11ab969d18..67bbde570d 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 96f1728037..ed1d241c73 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index f39f989151..875209f2b9 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index e575a6643b..1746435fad 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index f7967d7fb6..5ffcc4c0e2 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 01e25de75a..019e117f5f 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 17e0ae8f13..d189d718ee 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index a5a18a43a5..bfbdbad5de 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index c6c0553f81..94d7a9cfff 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_edip.cpp b/src/MANYBODY/pair_edip.cpp index 87ccf9b18a..974dc9ab84 100644 --- a/src/MANYBODY/pair_edip.cpp +++ b/src/MANYBODY/pair_edip.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_edip.h b/src/MANYBODY/pair_edip.h index 9ced9fa4de..77f87e055a 100644 --- a/src/MANYBODY/pair_edip.h +++ b/src/MANYBODY/pair_edip.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp index e51e92893d..00be0ad829 100644 --- a/src/MANYBODY/pair_edip_multi.cpp +++ b/src/MANYBODY/pair_edip_multi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_edip_multi.h b/src/MANYBODY/pair_edip_multi.h index c30d91bd38..737732f68d 100644 --- a/src/MANYBODY/pair_edip_multi.h +++ b/src/MANYBODY/pair_edip_multi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 5a97e23b40..a4fd4e6c9f 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index cb30257b2e..a538b7eb35 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp index f8446e16eb..30d8dc44f9 100644 --- a/src/MANYBODY/pair_extep.cpp +++ b/src/MANYBODY/pair_extep.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_extep.h b/src/MANYBODY/pair_extep.h index 282b190e6e..7b3a86c2f2 100644 --- a/src/MANYBODY/pair_extep.h +++ b/src/MANYBODY/pair_extep.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index ba315bdf70..be2a1e41f3 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index ca788226ed..15ddaa21a8 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index cb998abbb5..5e61778c68 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index b8209a2a4f..53826982a0 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index a5e15479e3..65191ae85e 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index e000beba96..5c80bb5aea 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp index 789b1ddad9..46b14b96ff 100644 --- a/src/MANYBODY/pair_local_density.cpp +++ b/src/MANYBODY/pair_local_density.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_local_density.h b/src/MANYBODY/pair_local_density.h index dd466e622d..aa24d66751 100644 --- a/src/MANYBODY/pair_local_density.h +++ b/src/MANYBODY/pair_local_density.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_meam_spline.cpp b/src/MANYBODY/pair_meam_spline.cpp index ab4f39bf15..1c17f434f2 100644 --- a/src/MANYBODY/pair_meam_spline.cpp +++ b/src/MANYBODY/pair_meam_spline.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h index 5d692b98f2..3fec521109 100644 --- a/src/MANYBODY/pair_meam_spline.h +++ b/src/MANYBODY/pair_meam_spline.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_meam_sw_spline.cpp b/src/MANYBODY/pair_meam_sw_spline.cpp index c744e8f002..3e3e813c5b 100644 --- a/src/MANYBODY/pair_meam_sw_spline.cpp +++ b/src/MANYBODY/pair_meam_sw_spline.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h index b2f5fd7f67..9123f8c560 100644 --- a/src/MANYBODY/pair_meam_sw_spline.h +++ b/src/MANYBODY/pair_meam_sw_spline.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 3b25ac00a3..f0497d437c 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index c570a0186b..c92b65950f 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index cb7b3fe361..03ef6cb49f 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -554,7 +554,8 @@ void PairPolymorphic::read_file(char *file) int ntypes = values.next_int(); if (ntypes != nelements) - error->one(FLERR,"Incorrect number of elements in potential file"); + error->one(FLERR,"Incorrect number of elements (expected: {} found: {}) in potential file", + nelements, ntypes); eta = values.next_int(); @@ -572,7 +573,7 @@ void PairPolymorphic::read_file(char *file) for (j = 0; j < nelements; j++) { if (name == elements[j]) break; } - if (j == nelements) error->one(FLERR,"Element not defined in potential file"); + if (j == nelements) error->one(FLERR, "Element {} in potential file not used", name); match[i] = j; } diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 3c818955ec..00062a5358 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index 0c53f4a538..a12c6eb2fc 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index 430969c413..6de6df4851 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index ce1f8193fd..5968c12bde 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index bcc7227554..bf22ce6390 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp index 5b9339780f..21f1967c0d 100644 --- a/src/MANYBODY/pair_sw_angle_table.cpp +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h index 04404210bd..18fd530f78 100644 --- a/src/MANYBODY/pair_sw_angle_table.h +++ b/src/MANYBODY/pair_sw_angle_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw_mod.cpp b/src/MANYBODY/pair_sw_mod.cpp index e6d17b0733..d7fdbcea4c 100644 --- a/src/MANYBODY/pair_sw_mod.cpp +++ b/src/MANYBODY/pair_sw_mod.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_sw_mod.h b/src/MANYBODY/pair_sw_mod.h index 0a5b1cdb4d..d7b007ff22 100644 --- a/src/MANYBODY/pair_sw_mod.h +++ b/src/MANYBODY/pair_sw_mod.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 8b4a51ae95..f38ba00861 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 88b529ff82..ad94e0bc7e 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index f2edf81ba5..010ff8df87 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index b866226992..d3e5412e09 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index b0cffbd8e2..bdec854c41 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index 162d262e2c..aff1883bbd 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_table.cpp b/src/MANYBODY/pair_tersoff_table.cpp index 421d2c1e14..325542f97e 100644 --- a/src/MANYBODY/pair_tersoff_table.cpp +++ b/src/MANYBODY/pair_tersoff_table.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_table.h b/src/MANYBODY/pair_tersoff_table.h index cb4dd7ce18..53f0e4d9a1 100644 --- a/src/MANYBODY/pair_tersoff_table.h +++ b/src/MANYBODY/pair_tersoff_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index 3478268161..daf2718cb1 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 7515311464..00ad932593 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp index 044f69a8da..57f7021816 100644 --- a/src/MANYBODY/pair_threebody_table.cpp +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -445,7 +445,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s char *line = reader.find_section_start(keyword); - if (!line) { error->one(FLERR, "Did not find keyword in table file"); } + 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 @@ -703,25 +703,25 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the // if it is a symmetric threebody interaction, less table entries are required if (pm->symmetric) { nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; - if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0; nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; - if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } + if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0; nr13 -= nr12; ntheta = (theta - 0.00000001) / dtheta; - if (theta == 180.0) { ntheta = 79; } + if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1; itable = 0; - for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); } + for (i = 0; i < nr12; i++) itable += (pm->mltable->ninput - i); itable += nr13; itable *= (pm->mltable->ninput * 2); itable += ntheta; } else { // else, more (full) table entries are required nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; - if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0; nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; - if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } + if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0; ntheta = (theta - 0.00000001) / dtheta; - if (theta == 180.0) { ntheta = 79; } + if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1; itable = nr12 * (pm->mltable->ninput); itable += nr13; itable *= (pm->mltable->ninput * 2); diff --git a/src/MANYBODY/pair_threebody_table.h b/src/MANYBODY/pair_threebody_table.h index 218bfeebd8..12eb27be43 100644 --- a/src/MANYBODY/pair_threebody_table.h +++ b/src/MANYBODY/pair_threebody_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 30855fa6da..531f15d263 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 0b85266294..54fce7ad09 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 8a46af69da..57452e9d66 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index 460304ad91..7d8f149b71 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index a231a94990..1a39481a47 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 4eda3cfcf6..05c95d13be 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index 7bd70e93ec..5261fc11a6 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index 630b6cac90..cb6fa5267b 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 6651dd9d13..b773de0392 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 9fc77cc427..6002c90aa1 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp index f3014a4b07..067dc1641e 100644 --- a/src/MC/fix_bond_create_angle.cpp +++ b/src/MC/fix_bond_create_angle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index ae3d6afa97..2e0b01c87f 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index a1f1c2b307..5d601a0ed2 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index 0c27fa6991..dba5ed3a79 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index c1bcba007f..22ce38089f 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index 21634ec95a..c81af6f3bc 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index ef1ad324b0..063eeee7e8 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 685451aaa1..e2425cb95e 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index c23ceb7d36..f6e421fa66 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_mol_swap.h b/src/MC/fix_mol_swap.h index cf9f34c112..dac4798ca5 100644 --- a/src/MC/fix_mol_swap.h +++ b/src/MC/fix_mol_swap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index 84371b9f2b..614ca56a53 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index 3fb4177e9e..331acbad4e 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 72c02203e3..6f0afdc6ba 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index cf9a54fe02..3d01c1599f 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 8a0918e2e0..4773ac7653 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 71dd93e0f5..4f2d6545b1 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/fix_mdi_engine.cpp b/src/MDI/fix_mdi_engine.cpp index e68b9b54b4..0c70678add 100644 --- a/src/MDI/fix_mdi_engine.cpp +++ b/src/MDI/fix_mdi_engine.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/fix_mdi_engine.h b/src/MDI/fix_mdi_engine.h index 7dd8a724f2..42755abdb1 100644 --- a/src/MDI/fix_mdi_engine.h +++ b/src/MDI/fix_mdi_engine.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 18b0a8f8c2..fc4ae832da 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -301,7 +301,7 @@ void FixMDIQM::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixMDIQM::post_force(int vflag) +void FixMDIQM::post_force(int /*vflag*/) { int index, ierr; diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index e06de83d4a..19343ed4af 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp index 10f2531b24..2216704e5a 100644 --- a/src/MDI/library_mdi.cpp +++ b/src/MDI/library_mdi.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h index 575d181f2f..ef4f889563 100644 --- a/src/MDI/library_mdi.h +++ b/src/MDI/library_mdi.h @@ -1,7 +1,7 @@ /* -*- c -*- ------------------------------------------------------------ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp index 52f02a8e8f..28a7e96b96 100644 --- a/src/MDI/mdi_command.cpp +++ b/src/MDI/mdi_command.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/mdi_command.h b/src/MDI/mdi_command.h index 1bd2c7df6c..88e1901ab1 100644 --- a/src/MDI/mdi_command.h +++ b/src/MDI/mdi_command.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 69f7442a65..d866c0fea9 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -941,7 +941,7 @@ void MDIEngine::evaluate() output->thermo->compute(1); } else { - if (!comm->style) { + if (comm->style == Comm::BRICK) { if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); domain->reset_box(); diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h index 56db28c73d..78cf5d7dac 100644 --- a/src/MDI/mdi_engine.h +++ b/src/MDI/mdi_engine.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 8d2384dcb7..08dfd0ad1f 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h index c28f1997f7..fb640a3019 100644 --- a/src/MDI/mdi_plugin.h +++ b/src/MDI/mdi_plugin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h index 5e22fda07e..9ec7de3426 100644 --- a/src/MEAM/meam.h +++ b/src/MEAM/meam.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_dens_final.cpp b/src/MEAM/meam_dens_final.cpp index e4df007230..cf964a4724 100644 --- a/src/MEAM/meam_dens_final.cpp +++ b/src/MEAM/meam_dens_final.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_dens_init.cpp b/src/MEAM/meam_dens_init.cpp index f6de79de53..b60e1a7a17 100644 --- a/src/MEAM/meam_dens_init.cpp +++ b/src/MEAM/meam_dens_init.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_force.cpp b/src/MEAM/meam_force.cpp index 88b6140f80..acc3d5672a 100644 --- a/src/MEAM/meam_force.cpp +++ b/src/MEAM/meam_force.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp index 0f6036e6f1..f3a6e99772 100644 --- a/src/MEAM/meam_funcs.cpp +++ b/src/MEAM/meam_funcs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp index d0d81cee88..bbfb83e94a 100644 --- a/src/MEAM/meam_impl.cpp +++ b/src/MEAM/meam_impl.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp index dd9cc39ea2..93f2552465 100644 --- a/src/MEAM/meam_setup_done.cpp +++ b/src/MEAM/meam_setup_done.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp index 28dcd73ce4..545a2ad3f4 100644 --- a/src/MEAM/meam_setup_global.cpp +++ b/src/MEAM/meam_setup_global.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/meam_setup_param.cpp b/src/MEAM/meam_setup_param.cpp index 5612936c20..32634004c2 100644 --- a/src/MEAM/meam_setup_param.cpp +++ b/src/MEAM/meam_setup_param.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index b0f11ba0c1..f1a628076e 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h index 304e7eb41f..16ba38fcb2 100644 --- a/src/MEAM/pair_meam.h +++ b/src/MEAM/pair_meam.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp index c2f27a0584..06ec135e3c 100644 --- a/src/MESONT/angle_mesocnt.cpp +++ b/src/MESONT/angle_mesocnt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h index 06e15c730d..50e06c68ce 100644 --- a/src/MESONT/angle_mesocnt.h +++ b/src/MESONT/angle_mesocnt.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/atom_vec_mesont.cpp b/src/MESONT/atom_vec_mesont.cpp index e3d03ff3e1..23cb4b8146 100644 --- a/src/MESONT/atom_vec_mesont.cpp +++ b/src/MESONT/atom_vec_mesont.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/atom_vec_mesont.h b/src/MESONT/atom_vec_mesont.h index 25f2a9d243..3df40dc376 100644 --- a/src/MESONT/atom_vec_mesont.h +++ b/src/MESONT/atom_vec_mesont.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp index b0b5f67234..1623c4b1fc 100644 --- a/src/MESONT/bond_mesocnt.cpp +++ b/src/MESONT/bond_mesocnt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h index 7a4ae81128..1fe1431770 100644 --- a/src/MESONT/bond_mesocnt.h +++ b/src/MESONT/bond_mesocnt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/compute_mesont.cpp b/src/MESONT/compute_mesont.cpp index 3c31cdc84d..a2831e5d7a 100644 --- a/src/MESONT/compute_mesont.cpp +++ b/src/MESONT/compute_mesont.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/compute_mesont.h b/src/MESONT/compute_mesont.h index b8b08f1b78..893d61a990 100644 --- a/src/MESONT/compute_mesont.h +++ b/src/MESONT/compute_mesont.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/export_mesont.h b/src/MESONT/export_mesont.h index 2438dd98dc..92ce1acf95 100644 --- a/src/MESONT/export_mesont.h +++ b/src/MESONT/export_mesont.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 39427db5a4..badb7657b1 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h index 941caba34f..d7517e9f31 100644 --- a/src/MESONT/pair_mesocnt.h +++ b/src/MESONT/pair_mesocnt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp index 4bf4c7c9d6..10ce8b8344 100644 --- a/src/MESONT/pair_mesocnt_viscous.cpp +++ b/src/MESONT/pair_mesocnt_viscous.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h index 611e67602a..bfa765cf94 100644 --- a/src/MESONT/pair_mesocnt_viscous.h +++ b/src/MESONT/pair_mesocnt_viscous.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesont_tpm.cpp b/src/MESONT/pair_mesont_tpm.cpp index 0c1ef1939a..39582f3e6a 100644 --- a/src/MESONT/pair_mesont_tpm.cpp +++ b/src/MESONT/pair_mesont_tpm.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MESONT/pair_mesont_tpm.h b/src/MESONT/pair_mesont_tpm.h index 86cd245d20..a83e124b56 100644 --- a/src/MESONT/pair_mesont_tpm.h +++ b/src/MESONT/pair_mesont_tpm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_bgmul_7.c.h b/src/MGPT/mgpt_bgmul_7.c.h index ababcdab84..c7e3a475a0 100644 --- a/src/MGPT/mgpt_bgmul_7.c.h +++ b/src/MGPT/mgpt_bgmul_7.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_linalg.cpp b/src/MGPT/mgpt_linalg.cpp index d0ea59d447..1af2826897 100644 --- a/src/MGPT/mgpt_linalg.cpp +++ b/src/MGPT/mgpt_linalg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_linalg.h b/src/MGPT/mgpt_linalg.h index 5b93885f4e..9f76361523 100644 --- a/src/MGPT/mgpt_linalg.h +++ b/src/MGPT/mgpt_linalg.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul3_538.c.h b/src/MGPT/mgpt_mmul3_538.c.h index 7e701933a0..31256a27a1 100644 --- a/src/MGPT/mgpt_mmul3_538.c.h +++ b/src/MGPT/mgpt_mmul3_538.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul3_748.c.h b/src/MGPT/mgpt_mmul3_748.c.h index 24e3fc9082..82d8e57081 100644 --- a/src/MGPT/mgpt_mmul3_748.c.h +++ b/src/MGPT/mgpt_mmul3_748.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul3d_526.c.h b/src/MGPT/mgpt_mmul3d_526.c.h index ea3f28b2ff..eb4e717641 100644 --- a/src/MGPT/mgpt_mmul3d_526.c.h +++ b/src/MGPT/mgpt_mmul3d_526.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul3d_744.c.h b/src/MGPT/mgpt_mmul3d_744.c.h index 91877e9c32..f0c90fa20b 100644 --- a/src/MGPT/mgpt_mmul3d_744.c.h +++ b/src/MGPT/mgpt_mmul3d_744.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul_bg_552.c.h b/src/MGPT/mgpt_mmul_bg_552.c.h index 5597d34d73..87e4f4e557 100644 --- a/src/MGPT/mgpt_mmul_bg_552.c.h +++ b/src/MGPT/mgpt_mmul_bg_552.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul_bg_722.c.h b/src/MGPT/mgpt_mmul_bg_722.c.h index 1a18fb70f5..63520a1968 100644 --- a/src/MGPT/mgpt_mmul_bg_722.c.h +++ b/src/MGPT/mgpt_mmul_bg_722.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h b/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h index 6cec7f7d28..c60f88efd5 100644 --- a/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h +++ b/src/MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h b/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h index ccbbca5884..fea6024801 100644 --- a/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h +++ b/src/MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_readpot.cpp b/src/MGPT/mgpt_readpot.cpp index dd196142f5..ab25a9e190 100644 --- a/src/MGPT/mgpt_readpot.cpp +++ b/src/MGPT/mgpt_readpot.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_readpot.h b/src/MGPT/mgpt_readpot.h index 89b59aa243..0a80f55557 100644 --- a/src/MGPT/mgpt_readpot.h +++ b/src/MGPT/mgpt_readpot.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_splinetab.cpp b/src/MGPT/mgpt_splinetab.cpp index fd6d4541c2..5bc81c0018 100644 --- a/src/MGPT/mgpt_splinetab.cpp +++ b/src/MGPT/mgpt_splinetab.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_splinetab.h b/src/MGPT/mgpt_splinetab.h index 81049338a1..6b393df7a8 100644 --- a/src/MGPT/mgpt_splinetab.h +++ b/src/MGPT/mgpt_splinetab.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_5022.c.h b/src/MGPT/mgpt_ttr_5022.c.h index a3f365788d..314e1387c4 100644 --- a/src/MGPT/mgpt_ttr_5022.c.h +++ b/src/MGPT/mgpt_ttr_5022.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_5042.c.h b/src/MGPT/mgpt_ttr_5042.c.h index 0cdb8b5be1..f7f44ff9b1 100644 --- a/src/MGPT/mgpt_ttr_5042.c.h +++ b/src/MGPT/mgpt_ttr_5042.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_5123.c.h b/src/MGPT/mgpt_ttr_5123.c.h index 1124ca35d6..95bcbe1579 100644 --- a/src/MGPT/mgpt_ttr_5123.c.h +++ b/src/MGPT/mgpt_ttr_5123.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_5141.c.h b/src/MGPT/mgpt_ttr_5141.c.h index 5200a9a2b1..33d9efd265 100644 --- a/src/MGPT/mgpt_ttr_5141.c.h +++ b/src/MGPT/mgpt_ttr_5141.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_7022.c.h b/src/MGPT/mgpt_ttr_7022.c.h index 75ed1283cd..a895e5e4f7 100644 --- a/src/MGPT/mgpt_ttr_7022.c.h +++ b/src/MGPT/mgpt_ttr_7022.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_7042.c.h b/src/MGPT/mgpt_ttr_7042.c.h index 8a6ee14fdc..0957a0e459 100644 --- a/src/MGPT/mgpt_ttr_7042.c.h +++ b/src/MGPT/mgpt_ttr_7042.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_7123.c.h b/src/MGPT/mgpt_ttr_7123.c.h index 68fe692ade..9072739f65 100644 --- a/src/MGPT/mgpt_ttr_7123.c.h +++ b/src/MGPT/mgpt_ttr_7123.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/mgpt_ttr_7141.c.h b/src/MGPT/mgpt_ttr_7141.c.h index 9e72d0bd1f..707fcf5217 100644 --- a/src/MGPT/mgpt_ttr_7141.c.h +++ b/src/MGPT/mgpt_ttr_7141.c.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/pair_mgpt.cpp b/src/MGPT/pair_mgpt.cpp index 8d6831c58f..5c4b889f8a 100644 --- a/src/MGPT/pair_mgpt.cpp +++ b/src/MGPT/pair_mgpt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MGPT/pair_mgpt.h b/src/MGPT/pair_mgpt.h index 355a17522b..409643c059 100644 --- a/src/MGPT/pair_mgpt.h +++ b/src/MGPT/pair_mgpt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/bond_special.cpp b/src/MISC/bond_special.cpp index c7009742e0..d0c6652672 100644 --- a/src/MISC/bond_special.cpp +++ b/src/MISC/bond_special.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/bond_special.h b/src/MISC/bond_special.h index b7c4d2eebe..f0e2c28646 100644 --- a/src/MISC/bond_special.h +++ b/src/MISC/bond_special.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/compute_viscosity_cos.cpp b/src/MISC/compute_viscosity_cos.cpp index e4ed1e5392..274c4f294e 100644 --- a/src/MISC/compute_viscosity_cos.cpp +++ b/src/MISC/compute_viscosity_cos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/compute_viscosity_cos.h b/src/MISC/compute_viscosity_cos.h index 8453de6f01..467c444aaf 100644 --- a/src/MISC/compute_viscosity_cos.h +++ b/src/MISC/compute_viscosity_cos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_accelerate_cos.cpp b/src/MISC/fix_accelerate_cos.cpp index 72a148a27e..4bb5a21e79 100644 --- a/src/MISC/fix_accelerate_cos.cpp +++ b/src/MISC/fix_accelerate_cos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_accelerate_cos.h b/src/MISC/fix_accelerate_cos.h index 343f815f9d..dbabfcf660 100644 --- a/src/MISC/fix_accelerate_cos.h +++ b/src/MISC/fix_accelerate_cos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp index 4a4a077cb4..d979766a5d 100644 --- a/src/MISC/fix_imd.cpp +++ b/src/MISC/fix_imd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_imd.h b/src/MISC/fix_imd.h index 314b629ac1..2312540e66 100644 --- a/src/MISC/fix_imd.h +++ b/src/MISC/fix_imd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp index 6cfb0cf8d5..e2ecbd4d50 100644 --- a/src/MISC/fix_ipi.cpp +++ b/src/MISC/fix_ipi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_ipi.h b/src/MISC/fix_ipi.h index 07d1c729a9..de954c8578 100644 --- a/src/MISC/fix_ipi.h +++ b/src/MISC/fix_ipi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp index e82e98448f..58bf39f8fe 100644 --- a/src/MISC/fix_srp.cpp +++ b/src/MISC/fix_srp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_srp.h b/src/MISC/fix_srp.h index 48f1f77a86..fad82a48ad 100644 --- a/src/MISC/fix_srp.h +++ b/src/MISC/fix_srp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_srp_react.cpp b/src/MISC/fix_srp_react.cpp index 7ead11314b..6e8446d4f4 100644 --- a/src/MISC/fix_srp_react.cpp +++ b/src/MISC/fix_srp_react.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/fix_srp_react.h b/src/MISC/fix_srp_react.h index e892631416..cc1b16c5c8 100644 --- a/src/MISC/fix_srp_react.h +++ b/src/MISC/fix_srp_react.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp index 3c309d578b..539c0ca00f 100644 --- a/src/MISC/pair_agni.cpp +++ b/src/MISC/pair_agni.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_agni.h b/src/MISC/pair_agni.h index 9f416ec292..2d2bacf63f 100644 --- a/src/MISC/pair_agni.h +++ b/src/MISC/pair_agni.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_list.cpp b/src/MISC/pair_list.cpp index f6a27538ab..25e53149f6 100644 --- a/src/MISC/pair_list.cpp +++ b/src/MISC/pair_list.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -172,7 +172,8 @@ void PairList::compute(int eflag, int vflag) const double dexp = exp(-par.param.morse.alpha * dr); fpair = 2.0 * par.param.morse.d0 * par.param.morse.alpha * (dexp * dexp - dexp) / r; - if (eflag_either) epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp + 1.0) - par.offset; + if (eflag_either) + epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp + 1.0) - par.offset; } else if (par.style == LJ126) { @@ -186,7 +187,7 @@ void PairList::compute(int eflag, int vflag) } else if (par.style == QUARTIC) { const double r = sqrt(rsq); - double dr = r - sqrt(par.cutsq); + double dr = r - par.param.quartic.r0; double ra = dr - par.param.quartic.b1; double rb = dr - par.param.quartic.b2; double r2 = dr * dr; @@ -303,10 +304,9 @@ void PairList::settings(int narg, char **arg) case QUARTIC: oneparam.param.quartic.k = values.next_double(); + oneparam.param.quartic.r0 = values.next_double(); oneparam.param.quartic.b1 = values.next_double(); oneparam.param.quartic.b2 = values.next_double(); - if (!values.has_next()) - throw FileReaderException("Must specify individual cutoff for quartic interaction"); ++nquartic; break; diff --git a/src/MISC/pair_list.h b/src/MISC/pair_list.h index dab8ba3fc9..258db61c0e 100644 --- a/src/MISC/pair_list.h +++ b/src/MISC/pair_list.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -50,10 +50,9 @@ class PairList : public Pair { double epsilon, sigma; }; struct quartic_p { - double k, b1, b2; + double k, r0, b1, b2; }; - union param_u { harm_p harm; morse_p morse; diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 1c95caadc2..ddcfb92e9c 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_srp.h b/src/MISC/pair_srp.h index da04ba2ab1..3fb1563728 100644 --- a/src/MISC/pair_srp.h +++ b/src/MISC/pair_srp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp index 4a3f260fe0..38a09a7d1b 100644 --- a/src/MISC/pair_srp_react.cpp +++ b/src/MISC/pair_srp_react.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_srp_react.h b/src/MISC/pair_srp_react.h index a6e4cebb6f..3333f5bac4 100644 --- a/src/MISC/pair_srp_react.h +++ b/src/MISC/pair_srp_react.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp index e24e8f3265..c994b02df5 100644 --- a/src/MISC/pair_tracker.cpp +++ b/src/MISC/pair_tracker.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MISC/pair_tracker.h b/src/MISC/pair_tracker.h index e483590883..47128b8073 100644 --- a/src/MISC/pair_tracker.h +++ b/src/MISC/pair_tracker.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-HDNNP/pair_hdnnp.cpp b/src/ML-HDNNP/pair_hdnnp.cpp index 6873f76779..35b0dd0ae8 100644 --- a/src/ML-HDNNP/pair_hdnnp.cpp +++ b/src/ML-HDNNP/pair_hdnnp.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-HDNNP/pair_hdnnp.h b/src/ML-HDNNP/pair_hdnnp.h index e186e29785..feea0ab6f3 100644 --- a/src/ML-HDNNP/pair_hdnnp.h +++ b/src/ML-HDNNP/pair_hdnnp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp index f7f5e5bb15..2c025f025a 100644 --- a/src/ML-IAP/compute_mliap.cpp +++ b/src/ML-IAP/compute_mliap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/compute_mliap.h b/src/ML-IAP/compute_mliap.h index 05e0b33d2f..6e4774020e 100644 --- a/src/ML-IAP/compute_mliap.h +++ b/src/ML-IAP/compute_mliap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp index dd729ff330..974a125a2f 100644 --- a/src/ML-IAP/mliap_data.cpp +++ b/src/ML-IAP/mliap_data.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_data.h b/src/ML-IAP/mliap_data.h index 562dcd63cb..562eb3e850 100644 --- a/src/ML-IAP/mliap_data.h +++ b/src/ML-IAP/mliap_data.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -26,8 +26,8 @@ class MLIAPData : protected Pointers { ~MLIAPData() override; void init(); - void generate_neighdata(class NeighList *, int = 0, int = 0); - void grow_neigharrays(); + virtual void generate_neighdata(class NeighList *, int = 0, int = 0); + virtual void grow_neigharrays(); double memory_usage(); int size_array_rows, size_array_cols; @@ -77,7 +77,7 @@ class MLIAPData : protected Pointers { int vflag; // indicates if virial is needed class PairMLIAP *pairmliap; // access to pair tally functions - private: + protected: class MLIAPModel *model; class MLIAPDescriptor *descriptor; diff --git a/src/ML-IAP/mliap_descriptor.cpp b/src/ML-IAP/mliap_descriptor.cpp index ce8abf4e56..34f81c3902 100644 --- a/src/ML-IAP/mliap_descriptor.cpp +++ b/src/ML-IAP/mliap_descriptor.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_descriptor.h b/src/ML-IAP/mliap_descriptor.h index 6db872ccaf..7f05c6804a 100644 --- a/src/ML-IAP/mliap_descriptor.h +++ b/src/ML-IAP/mliap_descriptor.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -18,7 +18,7 @@ namespace LAMMPS_NS { -class MLIAPDescriptor : protected Pointers { +class MLIAPDescriptor : virtual protected Pointers { public: MLIAPDescriptor(LAMMPS *); ~MLIAPDescriptor() override; diff --git a/src/ML-IAP/mliap_descriptor_snap.cpp b/src/ML-IAP/mliap_descriptor_snap.cpp index fc65ca5207..b8f9aa087b 100644 --- a/src/ML-IAP/mliap_descriptor_snap.cpp +++ b/src/ML-IAP/mliap_descriptor_snap.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -36,7 +36,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -MLIAPDescriptorSNAP::MLIAPDescriptorSNAP(LAMMPS *_lmp, char *paramfilename) : MLIAPDescriptor(_lmp) +MLIAPDescriptorSNAP::MLIAPDescriptorSNAP(LAMMPS *_lmp, char *paramfilename) : Pointers(_lmp), MLIAPDescriptor(_lmp) { radelem = nullptr; wjelem = nullptr; diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h index 2939252629..2459173152 100644 --- a/src/ML-IAP/mliap_descriptor_snap.h +++ b/src/ML-IAP/mliap_descriptor_snap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_descriptor_so3.cpp b/src/ML-IAP/mliap_descriptor_so3.cpp index 9d3a8052ea..96a589eadd 100644 --- a/src/ML-IAP/mliap_descriptor_so3.cpp +++ b/src/ML-IAP/mliap_descriptor_so3.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -10,6 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- Contributing authors: Byungkyun Kang (University of Nevada, Las Vegas) ------------------------------------------------------------------------- */ @@ -34,7 +35,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -MLIAPDescriptorSO3::MLIAPDescriptorSO3(LAMMPS *lmp, char *paramfilename) : MLIAPDescriptor(lmp) +MLIAPDescriptorSO3::MLIAPDescriptorSO3(LAMMPS *lmp, char *paramfilename) : Pointers(lmp), MLIAPDescriptor(lmp) { radelem = nullptr; wjelem = nullptr; diff --git a/src/ML-IAP/mliap_descriptor_so3.h b/src/ML-IAP/mliap_descriptor_so3.h index df10837121..94785f63e5 100644 --- a/src/ML-IAP/mliap_descriptor_so3.h +++ b/src/ML-IAP/mliap_descriptor_so3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -18,7 +18,7 @@ namespace LAMMPS_NS { -class MLIAPDescriptorSO3 : public MLIAPDescriptor { +class MLIAPDescriptorSO3 : public MLIAPDescriptor, virtual protected Pointers { public: MLIAPDescriptorSO3(LAMMPS *, char *); diff --git a/src/ML-IAP/mliap_model.cpp b/src/ML-IAP/mliap_model.cpp index d998cc4973..a93090d364 100644 --- a/src/ML-IAP/mliap_model.cpp +++ b/src/ML-IAP/mliap_model.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model.h b/src/ML-IAP/mliap_model.h index bc38b8b58d..f2a6f4a998 100644 --- a/src/ML-IAP/mliap_model.h +++ b/src/ML-IAP/mliap_model.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_linear.cpp b/src/ML-IAP/mliap_model_linear.cpp index 066a19816f..4d8500ae43 100644 --- a/src/ML-IAP/mliap_model_linear.cpp +++ b/src/ML-IAP/mliap_model_linear.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -57,22 +57,17 @@ void MLIAPModelLinear::compute_gradients(MLIAPData* data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; - double* coeffi = coeffelem[ielem]; + double const* coeffi = coeffelem[ielem]; for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) data->betas[ii][icoeff] = coeffi[icoeff+1]; // add in contributions to global and per-atom energy // this is optional and has no effect on force calculation - if (data->eflag) { - // energy of atom I - - double* coeffi = coeffelem[ielem]; double etmp = coeffi[0]; // E_i = beta.B_i - for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) etmp += coeffi[icoeff+1]*data->descriptors[ii][icoeff]; diff --git a/src/ML-IAP/mliap_model_linear.h b/src/ML-IAP/mliap_model_linear.h index cd22ca8d7d..27ad5f009d 100644 --- a/src/ML-IAP/mliap_model_linear.h +++ b/src/ML-IAP/mliap_model_linear.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_nn.cpp b/src/ML-IAP/mliap_model_nn.cpp index c64fae2a1f..6c039f9a07 100644 --- a/src/ML-IAP/mliap_model_nn.cpp +++ b/src/ML-IAP/mliap_model_nn.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_nn.h b/src/ML-IAP/mliap_model_nn.h index f2e43bccc8..db9933ec4e 100644 --- a/src/ML-IAP/mliap_model_nn.h +++ b/src/ML-IAP/mliap_model_nn.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp index 50347cd4f5..e1859d8e1d 100644 --- a/src/ML-IAP/mliap_model_python.cpp +++ b/src/ML-IAP/mliap_model_python.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_python.h b/src/ML-IAP/mliap_model_python.h index 915e79e53c..e7aee37345 100644 --- a/src/ML-IAP/mliap_model_python.h +++ b/src/ML-IAP/mliap_model_python.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_quadratic.cpp b/src/ML-IAP/mliap_model_quadratic.cpp index 10507adc91..e6ad3955cb 100644 --- a/src/ML-IAP/mliap_model_quadratic.cpp +++ b/src/ML-IAP/mliap_model_quadratic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_model_quadratic.h b/src/ML-IAP/mliap_model_quadratic.h index 36eab165e4..477bdc2082 100644 --- a/src/ML-IAP/mliap_model_quadratic.h +++ b/src/ML-IAP/mliap_model_quadratic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-IAP/mliap_so3.cpp b/src/ML-IAP/mliap_so3.cpp index 29e436279b..916b8cfcf5 100644 --- a/src/ML-IAP/mliap_so3.cpp +++ b/src/ML-IAP/mliap_so3.cpp @@ -1,18 +1,18 @@ /* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. + 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. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Byungkyun Kang (University of Nevada, Las Vegas) + Contributing authors: Byungkyun Kang (University of Nevada, Las Vegas) ------------------------------------------------------------------------- */ #include "mliap_so3.h" @@ -84,7 +84,6 @@ MLIAP_SO3::MLIAP_SO3(LAMMPS *lmp, double vrcut, int vlmax, int vnmax, double val m_dYlm_i = nullptr; m_dplist_r = nullptr; - m_dplist_i = nullptr; m_dclist_r = nullptr; m_dclist_i = nullptr; @@ -145,7 +144,6 @@ MLIAP_SO3::~MLIAP_SO3() memory->destroy(m_dYlm_i); memory->destroy(m_dplist_r); - memory->destroy(m_dplist_i); memory->destroy(m_dclist_r); memory->destroy(m_dclist_i); @@ -846,8 +844,6 @@ void MLIAP_SO3::spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem totali = totaln * ncoefs * 3; memory->destroy(m_dplist_r); memory->create(m_dplist_r, totali, "MLIAP_SO3:m_dplist_r"); - memory->destroy(m_dplist_i); - memory->create(m_dplist_i, totali, "MLIAP_SO3:m_dplist_i"); alloc_arrays += 2.0 * totali * sizeof(double); get_sbes_array(nlocal, numneighs, rij, lmax, rcut, alpha); @@ -977,14 +973,11 @@ void MLIAP_SO3::spectrum_dxdr(int nlocal, int *numneighs, int *jelems, double *w totali = totaln * ncoefs * 3; memory->destroy(m_dplist_r); memory->create(m_dplist_r, totali, "MLIAP_SO3:m_dplist_r"); - memory->destroy(m_dplist_i); - memory->create(m_dplist_i, totali, "MLIAP_SO3:m_dplist_i"); totali = npairs * ncoefs * 3; for (int i = 0; i < totali; i++) { m_dplist_r[i] = 0.0; - m_dplist_i[i] = 0.0; } numps = nmax * (nmax + 1) * (lmax + 1) / 2; diff --git a/src/ML-IAP/mliap_so3.h b/src/ML-IAP/mliap_so3.h index 27d4f406e4..caf6adff76 100644 --- a/src/ML-IAP/mliap_so3.h +++ b/src/ML-IAP/mliap_so3.h @@ -14,7 +14,6 @@ class MLIAP_SO3 : protected Pointers { ~MLIAP_SO3() override; void init(); - double memory_usage(); int ncoeff; @@ -46,7 +45,7 @@ class MLIAP_SO3 : protected Pointers { double *m_ulist_r, *m_ulist_i; double *m_Ylms_r, *m_Ylms_i, *m_dYlm_r, *m_dYlm_i; - double *m_dplist_i, *m_dclist_r, *m_dclist_i, *m_tempdp_r; + double *m_dclist_r, *m_dclist_i, *m_tempdp_r; public: void spectrum(int nlocal, int *numneighs, int *jelems, double *wjelem, double **rij, int nmax, diff --git a/src/ML-IAP/mliap_so3_math.h b/src/ML-IAP/mliap_so3_math.h index 1e26b4d223..21f7261496 100644 --- a/src/ML-IAP/mliap_so3_math.h +++ b/src/ML-IAP/mliap_so3_math.h @@ -9,6 +9,7 @@ #define LMP_MLIAP_SO3_MATH_H #include "math_eigen_impl.h" +#include namespace SO3Math { @@ -22,7 +23,7 @@ void LUPSolve(int n, double *A, double *B, int *P); using namespace MathEigen; typedef Jacobi Jacobi_v2; -int SO3Math::jacobin(int n, double const *const *mat, double *eval, double **evec) +inline int SO3Math::jacobin(int n, double const *const *mat, double *eval, double **evec) { int *midx = new int[n]; double **M = new double *[n]; @@ -48,7 +49,7 @@ int SO3Math::jacobin(int n, double const *const *mat, double *eval, double **eve return ierror; } -int SO3Math::invert_matrix(int n, double *A, double *Ainv) +inline int SO3Math::invert_matrix(int n, double *A, double *Ainv) { int i, j; @@ -85,7 +86,7 @@ int SO3Math::invert_matrix(int n, double *A, double *Ainv) return rv; } -int SO3Math::LUPdecompose(int n, double dtol, double *A, int *P) +inline int SO3Math::LUPdecompose(int n, double dtol, double *A, int *P) { int i, j, k, maxi; double maxA, Atemp; @@ -148,7 +149,7 @@ int SO3Math::LUPdecompose(int n, double dtol, double *A, int *P) return 0; } -void SO3Math::LUPSolve(int n, double *A, double *B, int *P) +inline void SO3Math::LUPSolve(int n, double *A, double *B, int *P) { int i, j; double dtemp; diff --git a/src/ML-IAP/mliap_unified.cpp b/src/ML-IAP/mliap_unified.cpp index 9d3b591002..a3727976de 100644 --- a/src/ML-IAP/mliap_unified.cpp +++ b/src/ML-IAP/mliap_unified.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,7 +33,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -MLIAPDummyDescriptor::MLIAPDummyDescriptor(LAMMPS *_lmp) : MLIAPDescriptor(_lmp) {} +MLIAPDummyDescriptor::MLIAPDummyDescriptor(LAMMPS *_lmp) : Pointers(_lmp), MLIAPDescriptor(_lmp) {} MLIAPDummyDescriptor::~MLIAPDummyDescriptor() { diff --git a/src/ML-IAP/mliap_unified.h b/src/ML-IAP/mliap_unified.h index adc900d8c1..1ee8dfd60d 100644 --- a/src/ML-IAP/mliap_unified.h +++ b/src/ML-IAP/mliap_unified.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -22,7 +22,7 @@ namespace LAMMPS_NS { -class MLIAPDummyDescriptor : public MLIAPDescriptor { +class MLIAPDummyDescriptor : public MLIAPDescriptor, virtual protected Pointers { public: MLIAPDummyDescriptor(LAMMPS *); ~MLIAPDummyDescriptor() override; diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index 865019ba55..38d98510ce 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/src/ML-IAP/pair_mliap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -135,10 +135,10 @@ void PairMLIAP::settings(int narg, char ** arg) // set flags for required keywords - int modelflag = 0; - int descriptorflag = 0; delete model; + model = nullptr; delete descriptor; + descriptor = nullptr; // process keywords @@ -147,7 +147,7 @@ void PairMLIAP::settings(int narg, char ** arg) while (iarg < narg) { if (strcmp(arg[iarg],"model") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model", error); - if (modelflag) error->all(FLERR,"Illegal multiple pair_style mliap model definition"); + if (model != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap model definition"); if (strcmp(arg[iarg+1],"linear") == 0) { if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap model linear", error); model = new MLIAPModelLinear(lmp,arg[iarg+2]); @@ -169,10 +169,9 @@ void PairMLIAP::settings(int narg, char ** arg) error->all(FLERR,"Using pair_style mliap model mliappy requires ML-IAP with python support"); #endif } else error->all(FLERR,"Unknown pair_style mliap model keyword: {}", arg[iarg]); - modelflag = 1; } else if (strcmp(arg[iarg],"descriptor") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor", error); - if (descriptorflag) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition"); + if (descriptor != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definition"); if (strcmp(arg[iarg+1],"sna") == 0) { if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap descriptor sna", error); descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]); @@ -183,11 +182,10 @@ void PairMLIAP::settings(int narg, char ** arg) iarg += 3; } else error->all(FLERR,"Illegal pair_style mliap command"); - descriptorflag = 1; } else if (strcmp(arg[iarg], "unified") == 0) { #ifdef MLIAP_PYTHON - if (modelflag) error->all(FLERR,"Illegal multiple pair_style mliap model definitions"); - if (descriptorflag) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definitions"); + if (model != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap model definitions"); + if (descriptor != nullptr) error->all(FLERR,"Illegal multiple pair_style mliap descriptor definitions"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style mliap unified", error); MLIAPBuildUnified_t build = build_unified(arg[iarg+1], data, lmp); if (iarg+3 > narg) { @@ -199,8 +197,6 @@ void PairMLIAP::settings(int narg, char ** arg) iarg += 3; model = build.model; descriptor = build.descriptor; - modelflag = 1; - descriptorflag = 1; #else error->all(FLERR,"Using pair_style mliap unified requires ML-IAP with python support"); #endif @@ -208,7 +204,7 @@ void PairMLIAP::settings(int narg, char ** arg) error->all(FLERR,"Unknown pair_style mliap keyword: {}", arg[iarg]); } - if (modelflag == 0 || descriptorflag == 0) + if (model == nullptr || descriptor == nullptr) error->all(FLERR,"Incomplete pair_style mliap setup: need model and descriptor, or unified"); } diff --git a/src/ML-IAP/pair_mliap.h b/src/ML-IAP/pair_mliap.h index 902b005041..a8327b11c6 100644 --- a/src/ML-IAP/pair_mliap.h +++ b/src/ML-IAP/pair_mliap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index a08d6d9cdc..57f12597d1 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -41,10 +41,10 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include #include -#include "ace_c_basis.h" -#include "ace_evaluator.h" -#include "ace_recursive.h" -#include "ace_version.h" +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" namespace LAMMPS_NS { struct ACEImpl { diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h index 1f0cffeb3f..94649ecaab 100644 --- a/src/ML-PACE/pair_pace.h +++ b/src/ML-PACE/pair_pace.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index 92fc8a7812..d95c4cfb91 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -39,10 +39,10 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau #include #include -#include "ace_b_basis.h" -#include "ace_b_evaluator.h" -#include "ace_recursive.h" -#include "ace_version.h" +#include "ace/ace_b_basis.h" +#include "ace/ace_b_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" namespace LAMMPS_NS { struct ACEALImpl { @@ -382,10 +382,10 @@ void PairPACEExtrapolation::coeff(int narg, char **arg) aceimpl->ace->load_active_set(active_set_inv_filename); bool is_linear_extrapolation_grade = aceimpl->ace->get_is_linear_extrapolation_grade(); if (comm->me == 0) { - if (is_linear_extrapolation_grade) - utils::logmesg(lmp, "LINEAR ASI is loaded\n"); - else - utils::logmesg(lmp, "FULL ASI is loaded\n"); + if (is_linear_extrapolation_grade) + utils::logmesg(lmp, "LINEAR ASI is loaded\n"); + else + utils::logmesg(lmp, "FULL ASI is loaded\n"); } // clear setflag since coeff() called once with I,J = * * diff --git a/src/ML-PACE/pair_pace_extrapolation.h b/src/ML-PACE/pair_pace_extrapolation.h index 6e4eb53965..4c31fcbc3f 100644 --- a/src/ML-PACE/pair_pace_extrapolation.h +++ b/src/ML-PACE/pair_pace_extrapolation.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/ML-QUIP/pair_quip.cpp b/src/ML-QUIP/pair_quip.cpp index f2879af6c4..aae008f1b2 100644 --- a/src/ML-QUIP/pair_quip.cpp +++ b/src/ML-QUIP/pair_quip.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-QUIP/pair_quip.h b/src/ML-QUIP/pair_quip.h index 49a381f5d0..3c0cdabf3b 100644 --- a/src/ML-QUIP/pair_quip.h +++ b/src/ML-QUIP/pair_quip.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index 8eb95f6dfb..f2948cbb43 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h index bd16187a13..faf628eacb 100644 --- a/src/ML-RANN/pair_rann.h +++ b/src/ML-RANN/pair_rann.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h index e35056efa6..b4af460319 100644 --- a/src/ML-RANN/rann_activation.h +++ b/src/ML-RANN/rann_activation.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h index 5fd30e086c..24ba1935ed 100644 --- a/src/ML-RANN/rann_activation_linear.h +++ b/src/ML-RANN/rann_activation_linear.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_activation_sig_i.h b/src/ML-RANN/rann_activation_sig_i.h index 01384b2061..8c4d829db8 100644 --- a/src/ML-RANN/rann_activation_sig_i.h +++ b/src/ML-RANN/rann_activation_sig_i.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint.cpp b/src/ML-RANN/rann_fingerprint.cpp index 1b6e15466c..7f3305216e 100644 --- a/src/ML-RANN/rann_fingerprint.cpp +++ b/src/ML-RANN/rann_fingerprint.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint.h b/src/ML-RANN/rann_fingerprint.h index eb23ea04fb..516a40061c 100644 --- a/src/ML-RANN/rann_fingerprint.h +++ b/src/ML-RANN/rann_fingerprint.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bond.cpp b/src/ML-RANN/rann_fingerprint_bond.cpp index 48c73757e7..acc3318ba0 100644 --- a/src/ML-RANN/rann_fingerprint_bond.cpp +++ b/src/ML-RANN/rann_fingerprint_bond.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bond.h b/src/ML-RANN/rann_fingerprint_bond.h index 2d845f4e6f..99c9250b3f 100644 --- a/src/ML-RANN/rann_fingerprint_bond.h +++ b/src/ML-RANN/rann_fingerprint_bond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.cpp b/src/ML-RANN/rann_fingerprint_bondscreened.cpp index 6f65ca6454..8dcc2e4389 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreened.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.h b/src/ML-RANN/rann_fingerprint_bondscreened.h index 104c2b0bb8..d6acb1ebbd 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreened.h +++ b/src/ML-RANN/rann_fingerprint_bondscreened.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp index 1dcf8872d2..cbd3b2a6dc 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.h b/src/ML-RANN/rann_fingerprint_bondscreenedspin.h index 227938a668..07735a4639 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.h +++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondspin.cpp b/src/ML-RANN/rann_fingerprint_bondspin.cpp index 76c4c016ac..1ccdf8ff62 100644 --- a/src/ML-RANN/rann_fingerprint_bondspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondspin.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_bondspin.h b/src/ML-RANN/rann_fingerprint_bondspin.h index daa873a494..28e170bdbe 100644 --- a/src/ML-RANN/rann_fingerprint_bondspin.h +++ b/src/ML-RANN/rann_fingerprint_bondspin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radial.cpp b/src/ML-RANN/rann_fingerprint_radial.cpp index f5b381f1f1..e6936c5ee7 100644 --- a/src/ML-RANN/rann_fingerprint_radial.cpp +++ b/src/ML-RANN/rann_fingerprint_radial.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radial.h b/src/ML-RANN/rann_fingerprint_radial.h index c2cdd01c07..296a73681d 100644 --- a/src/ML-RANN/rann_fingerprint_radial.h +++ b/src/ML-RANN/rann_fingerprint_radial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.cpp b/src/ML-RANN/rann_fingerprint_radialscreened.cpp index b8af308389..959078dae7 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreened.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.h b/src/ML-RANN/rann_fingerprint_radialscreened.h index 885b15dee1..fd83540f08 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreened.h +++ b/src/ML-RANN/rann_fingerprint_radialscreened.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp index de28610c8b..97487b3466 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.h b/src/ML-RANN/rann_fingerprint_radialscreenedspin.h index 38f6ae5c6d..2ae2a1d1c3 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.h +++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialspin.cpp b/src/ML-RANN/rann_fingerprint_radialspin.cpp index e7a4ef449e..2e98e5ff3c 100644 --- a/src/ML-RANN/rann_fingerprint_radialspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialspin.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-RANN/rann_fingerprint_radialspin.h b/src/ML-RANN/rann_fingerprint_radialspin.h index 778c479481..50b5b0be56 100644 --- a/src/ML-RANN/rann_fingerprint_radialspin.h +++ b/src/ML-RANN/rann_fingerprint_radialspin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp index bedd8a04f4..797020013c 100644 --- a/src/ML-SNAP/compute_grid.cpp +++ b/src/ML-SNAP/compute_grid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_grid.h b/src/ML-SNAP/compute_grid.h index 84b3bc4e98..a5c2fbea57 100644 --- a/src/ML-SNAP/compute_grid.h +++ b/src/ML-SNAP/compute_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp index 0fa9440a02..6f15186625 100644 --- a/src/ML-SNAP/compute_grid_local.cpp +++ b/src/ML-SNAP/compute_grid_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_grid_local.h b/src/ML-SNAP/compute_grid_local.h index 5bc6f2082a..471488853c 100644 --- a/src/ML-SNAP/compute_grid_local.h +++ b/src/ML-SNAP/compute_grid_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index 1d2190d50d..1ff01aaa4d 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h index 059062670f..29a84c8dcf 100644 --- a/src/ML-SNAP/compute_sna_atom.h +++ b/src/ML-SNAP/compute_sna_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp index dbce35ae08..f209cf9fe8 100644 --- a/src/ML-SNAP/compute_sna_grid.cpp +++ b/src/ML-SNAP/compute_sna_grid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_grid.h b/src/ML-SNAP/compute_sna_grid.h index 839003dc2e..3a5a373826 100644 --- a/src/ML-SNAP/compute_sna_grid.h +++ b/src/ML-SNAP/compute_sna_grid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp index 4970584a12..b74fbe59e5 100644 --- a/src/ML-SNAP/compute_sna_grid_local.cpp +++ b/src/ML-SNAP/compute_sna_grid_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_sna_grid_local.h b/src/ML-SNAP/compute_sna_grid_local.h index 60f93b92b0..0475212e13 100644 --- a/src/ML-SNAP/compute_sna_grid_local.h +++ b/src/ML-SNAP/compute_sna_grid_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp index 12839629a9..1b4c2f83db 100644 --- a/src/ML-SNAP/compute_snad_atom.cpp +++ b/src/ML-SNAP/compute_snad_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snad_atom.h b/src/ML-SNAP/compute_snad_atom.h index ac27e10769..24a48528b1 100644 --- a/src/ML-SNAP/compute_snad_atom.h +++ b/src/ML-SNAP/compute_snad_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp index 11b17ebcb2..788f1d2675 100644 --- a/src/ML-SNAP/compute_snap.cpp +++ b/src/ML-SNAP/compute_snap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h index 0a9af58519..2b8b972bbc 100644 --- a/src/ML-SNAP/compute_snap.h +++ b/src/ML-SNAP/compute_snap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp index 949dda8e5c..32c328e481 100644 --- a/src/ML-SNAP/compute_snav_atom.cpp +++ b/src/ML-SNAP/compute_snav_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/compute_snav_atom.h b/src/ML-SNAP/compute_snav_atom.h index 2eac0b7b28..b46abadf26 100644 --- a/src/ML-SNAP/compute_snav_atom.h +++ b/src/ML-SNAP/compute_snav_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 7c6e0a8b5d..7e0d75cde4 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h index 60de13f268..2ac4da881c 100644 --- a/src/ML-SNAP/pair_snap.h +++ b/src/ML-SNAP/pair_snap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index 123c16e2ac..d9833f5422 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h index 0ba749028e..3390bed5a2 100644 --- a/src/ML-SNAP/sna.h +++ b/src/ML-SNAP/sna.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/angle_class2_p6.cpp b/src/MOFFF/angle_class2_p6.cpp index e72f9f34fc..bfa6a068f5 100644 --- a/src/MOFFF/angle_class2_p6.cpp +++ b/src/MOFFF/angle_class2_p6.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/angle_class2_p6.h b/src/MOFFF/angle_class2_p6.h index eb1a11e22c..13c164e9be 100644 --- a/src/MOFFF/angle_class2_p6.h +++ b/src/MOFFF/angle_class2_p6.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/angle_cosine_buck6d.cpp b/src/MOFFF/angle_cosine_buck6d.cpp index 6fc4fbd123..fc2a78eae1 100644 --- a/src/MOFFF/angle_cosine_buck6d.cpp +++ b/src/MOFFF/angle_cosine_buck6d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/angle_cosine_buck6d.h b/src/MOFFF/angle_cosine_buck6d.h index 9d14e2d556..4821d4c1c9 100644 --- a/src/MOFFF/angle_cosine_buck6d.h +++ b/src/MOFFF/angle_cosine_buck6d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/improper_inversion_harmonic.cpp b/src/MOFFF/improper_inversion_harmonic.cpp index 12494c805a..50ec3b0737 100644 --- a/src/MOFFF/improper_inversion_harmonic.cpp +++ b/src/MOFFF/improper_inversion_harmonic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/improper_inversion_harmonic.h b/src/MOFFF/improper_inversion_harmonic.h index e3bf1a0bc5..2ad1bceba1 100644 --- a/src/MOFFF/improper_inversion_harmonic.h +++ b/src/MOFFF/improper_inversion_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp index 6f7d50ebdd..71a6e7facf 100644 --- a/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/MOFFF/pair_buck6d_coul_gauss_dsf.h index bbedaadf2e..70da8db40e 100644 --- a/src/MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp index 946aeb4635..cd4431276e 100644 --- a/src/MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOFFF/pair_buck6d_coul_gauss_long.h b/src/MOFFF/pair_buck6d_coul_gauss_long.h index 621269b862..d861649550 100644 --- a/src/MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/MOFFF/pair_buck6d_coul_gauss_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 5690c1738b..1b66260c55 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index dcfcbd001a..2a77ac7864 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 7ef81ef808..b547345b1f 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index cbfbf47e91..7c493dadb2 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 39238463df..c6a9f50e66 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index a4529d550b..48cd50ce02 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index aa24fa27b4..ddcf44ff45 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index a27f26c53d..c50df2ab4e 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index c3959dc898..4a89591612 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index 1917908015..2e991d9d71 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 366e1d1a9e..9342f38617 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index f7b9bc453a..59bca56d82 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 29a1a0f4e4..98f0eff6fa 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 98320dcab4..ab61089227 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index a78f3616a4..e84abcd119 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 6acdb6faa9..91e8085f0d 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 72f094d7c2..a818215e23 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 64e346e61f..8f2bb1dfba 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 8202ea77f3..2678f44327 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 7653e12cc9..f812273f0c 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 2950d48ca6..0f279fccb6 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index d205a0ef0f..eb9e981a32 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 288a0bc320..c7821b1826 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 7e88da422c..cdce710ea1 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 4572d2c900..9a7b6d4d6e 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 498e859769..be6a33257c 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index a55aa0f976..a1e926abea 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index e089388d30..ec14287c39 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 3dd6ed52eb..e9555698da 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 8682a6bb13..5515ea023e 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 88effd6a05..60f310ecb7 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index fdc9cc8707..af84cefdbf 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 7af08a4a08..0b9cde32e1 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 054c3e94bd..18d517719c 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index bd783316cd..d863c873d4 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index 1c59ed17e3..71e857d5f0 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index cd94283842..8e6d9b54c4 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index 2775575362..3930034356 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 3a4d1c9df0..b7dfa17575 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 8535a2019b..ad8d6c6b11 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index b33a3c2320..11213b59cd 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index cbadaaf472..4780028181 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 7c60cba923..af34cd24db 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index b35d033cda..c6286b3b6f 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_table.cpp b/src/MOLECULE/dihedral_table.cpp index 1a9bc923a7..4ad2a57a46 100644 --- a/src/MOLECULE/dihedral_table.cpp +++ b/src/MOLECULE/dihedral_table.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/dihedral_table.h b/src/MOLECULE/dihedral_table.h index e55579a528..30178903d3 100644 --- a/src/MOLECULE/dihedral_table.h +++ b/src/MOLECULE/dihedral_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index a0137ab40c..f74c05ef06 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index d07122d0d0..fce76aa540 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index 31871ca6c8..afe3bd9d73 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index bcb6c5c486..ff550fe9e8 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index efcba09ef0..d2cd505e68 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 7b80389037..89ebe49dec 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index aad5f06c67..fdf9870083 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index fa54899807..9441810861 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index bdca9446a0..496e368452 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 5bd8c56412..91a906c5cb 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 1530283f4d..7ec2db073d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 98c5ae0899..8d4646451e 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index c1dd0ec48c..237b843ec5 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 941929055c..1f92cf40f6 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index 4614c65fe7..0b5962c151 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index b358f6e1bc..5f363ae750 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index 1259dba07b..5063c402c6 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index 03f576ea37..139ccf8ee2 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index b024afd575..19b4d6585f 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -502,9 +502,17 @@ void PairLJCutTIP4PCut::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 03418a3ce5..75769274a8 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 1d46df3e13..25c9b82468 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -431,9 +431,17 @@ void PairTIP4PCut::init_style() // set alpha parameter - double theta = force->angle->equilibrium_angle(typeA); - double blen = force->bond->equilibrium_distance(typeB); + const double theta = force->angle->equilibrium_angle(typeA); + const double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); + + const double mincut = cut_coul + qdist + blen + neighbor->skin; + if (comm->get_comm_cutoff() < mincut) { + if (comm->me == 0) + error->warning(FLERR, "Increasing communication cutoff to {:.8} for TIP4P pair style", + mincut); + comm->cutghostuser = mincut; + } } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index acf922fc94..85f9e4a72b 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/dump_molfile.cpp b/src/MOLFILE/dump_molfile.cpp index 9d2c7bbadb..539eee37d7 100644 --- a/src/MOLFILE/dump_molfile.cpp +++ b/src/MOLFILE/dump_molfile.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/dump_molfile.h b/src/MOLFILE/dump_molfile.h index 80f20a78f4..8ac8623e94 100644 --- a/src/MOLFILE/dump_molfile.h +++ b/src/MOLFILE/dump_molfile.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/molfile_interface.cpp b/src/MOLFILE/molfile_interface.cpp index e6114e1b68..8f5ac8545e 100644 --- a/src/MOLFILE/molfile_interface.cpp +++ b/src/MOLFILE/molfile_interface.cpp @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/molfile_interface.h b/src/MOLFILE/molfile_interface.h index 151618286b..940b612cc6 100644 --- a/src/MOLFILE/molfile_interface.h +++ b/src/MOLFILE/molfile_interface.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/reader_molfile.cpp b/src/MOLFILE/reader_molfile.cpp index 7b12678329..49ed347e84 100644 --- a/src/MOLFILE/reader_molfile.cpp +++ b/src/MOLFILE/reader_molfile.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MOLFILE/reader_molfile.h b/src/MOLFILE/reader_molfile.h index df193c43e7..03906cbc9e 100644 --- a/src/MOLFILE/reader_molfile.h +++ b/src/MOLFILE/reader_molfile.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 87ef2b0342..28f2981c15 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index 8946034b8b..efa2211168 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index a20ba624d6..4325010f71 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index 289e5baf72..7c52d46c4e 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index a5b2a681d3..0465c8cdad 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 79169f5a2c..3df72cb6e0 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index 3225e397cc..c24ff80510 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index dcbb15c82a..f1e41fabcd 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index 57ade6c39e..0d40c2162c 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index 6bf34841f4..f9a7540ab1 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp index 1aa644b976..171258d6e7 100644 --- a/src/MSCG/fix_mscg.cpp +++ b/src/MSCG/fix_mscg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index ae1109e14d..71362e0648 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/dump_netcdf.cpp b/src/NETCDF/dump_netcdf.cpp index 13dc869021..6fecf7f41b 100644 --- a/src/NETCDF/dump_netcdf.cpp +++ b/src/NETCDF/dump_netcdf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/dump_netcdf.h b/src/NETCDF/dump_netcdf.h index 3d27ffcb50..20c60ef104 100644 --- a/src/NETCDF/dump_netcdf.h +++ b/src/NETCDF/dump_netcdf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/dump_netcdf_mpiio.cpp b/src/NETCDF/dump_netcdf_mpiio.cpp index dbf95953d7..6f7a3e0323 100644 --- a/src/NETCDF/dump_netcdf_mpiio.cpp +++ b/src/NETCDF/dump_netcdf_mpiio.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/dump_netcdf_mpiio.h b/src/NETCDF/dump_netcdf_mpiio.h index 937850fcac..5948dc272b 100644 --- a/src/NETCDF/dump_netcdf_mpiio.h +++ b/src/NETCDF/dump_netcdf_mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/netcdf_units.cpp b/src/NETCDF/netcdf_units.cpp index 0ee0ebbde0..e5a8417f45 100644 --- a/src/NETCDF/netcdf_units.cpp +++ b/src/NETCDF/netcdf_units.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/NETCDF/netcdf_units.h b/src/NETCDF/netcdf_units.h index 85f9b05888..c5a3bf9113 100644 --- a/src/NETCDF/netcdf_units.h +++ b/src/NETCDF/netcdf_units.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_charmm_omp.cpp b/src/OPENMP/angle_charmm_omp.cpp index 2994cfad13..9eb91bcb27 100644 --- a/src/OPENMP/angle_charmm_omp.cpp +++ b/src/OPENMP/angle_charmm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_charmm_omp.h b/src/OPENMP/angle_charmm_omp.h index f478dfdc89..99aa11a1e4 100644 --- a/src/OPENMP/angle_charmm_omp.h +++ b/src/OPENMP/angle_charmm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_class2_omp.cpp b/src/OPENMP/angle_class2_omp.cpp index 239b373004..300f8f2b3c 100644 --- a/src/OPENMP/angle_class2_omp.cpp +++ b/src/OPENMP/angle_class2_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_class2_omp.h b/src/OPENMP/angle_class2_omp.h index a9753c2e6b..bb3ff7336a 100644 --- a/src/OPENMP/angle_class2_omp.h +++ b/src/OPENMP/angle_class2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_delta_omp.cpp b/src/OPENMP/angle_cosine_delta_omp.cpp index 48330a5087..98b6a7ac56 100644 --- a/src/OPENMP/angle_cosine_delta_omp.cpp +++ b/src/OPENMP/angle_cosine_delta_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_delta_omp.h b/src/OPENMP/angle_cosine_delta_omp.h index e5e70a24f9..43ad8d673a 100644 --- a/src/OPENMP/angle_cosine_delta_omp.h +++ b/src/OPENMP/angle_cosine_delta_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_omp.cpp b/src/OPENMP/angle_cosine_omp.cpp index cd5a9fab58..1985633c38 100644 --- a/src/OPENMP/angle_cosine_omp.cpp +++ b/src/OPENMP/angle_cosine_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_omp.h b/src/OPENMP/angle_cosine_omp.h index 25d07fc565..bdf337a85a 100644 --- a/src/OPENMP/angle_cosine_omp.h +++ b/src/OPENMP/angle_cosine_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_periodic_omp.cpp b/src/OPENMP/angle_cosine_periodic_omp.cpp index a97a9d7e89..43b3a54a47 100644 --- a/src/OPENMP/angle_cosine_periodic_omp.cpp +++ b/src/OPENMP/angle_cosine_periodic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_periodic_omp.h b/src/OPENMP/angle_cosine_periodic_omp.h index 45a02cf2c4..86a6948831 100644 --- a/src/OPENMP/angle_cosine_periodic_omp.h +++ b/src/OPENMP/angle_cosine_periodic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_shift_exp_omp.cpp b/src/OPENMP/angle_cosine_shift_exp_omp.cpp index 1f9b150a57..5831f59fab 100644 --- a/src/OPENMP/angle_cosine_shift_exp_omp.cpp +++ b/src/OPENMP/angle_cosine_shift_exp_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_shift_exp_omp.h b/src/OPENMP/angle_cosine_shift_exp_omp.h index b394e7e529..ad6f4ded41 100644 --- a/src/OPENMP/angle_cosine_shift_exp_omp.h +++ b/src/OPENMP/angle_cosine_shift_exp_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_shift_omp.cpp b/src/OPENMP/angle_cosine_shift_omp.cpp index 08649f01e2..020f7583ff 100644 --- a/src/OPENMP/angle_cosine_shift_omp.cpp +++ b/src/OPENMP/angle_cosine_shift_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_shift_omp.h b/src/OPENMP/angle_cosine_shift_omp.h index 073f5288f3..e61380102e 100644 --- a/src/OPENMP/angle_cosine_shift_omp.h +++ b/src/OPENMP/angle_cosine_shift_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_squared_omp.cpp b/src/OPENMP/angle_cosine_squared_omp.cpp index 6755426b71..9d98455fe4 100644 --- a/src/OPENMP/angle_cosine_squared_omp.cpp +++ b/src/OPENMP/angle_cosine_squared_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_cosine_squared_omp.h b/src/OPENMP/angle_cosine_squared_omp.h index 50b22fe5e4..702056266c 100644 --- a/src/OPENMP/angle_cosine_squared_omp.h +++ b/src/OPENMP/angle_cosine_squared_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_dipole_omp.cpp b/src/OPENMP/angle_dipole_omp.cpp index 4ff307f77f..3a8099ac73 100644 --- a/src/OPENMP/angle_dipole_omp.cpp +++ b/src/OPENMP/angle_dipole_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_dipole_omp.h b/src/OPENMP/angle_dipole_omp.h index ddd7aac6ea..7324b70c63 100644 --- a/src/OPENMP/angle_dipole_omp.h +++ b/src/OPENMP/angle_dipole_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_fourier_omp.cpp b/src/OPENMP/angle_fourier_omp.cpp index b1e4cf1f0a..0c85264342 100644 --- a/src/OPENMP/angle_fourier_omp.cpp +++ b/src/OPENMP/angle_fourier_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_fourier_omp.h b/src/OPENMP/angle_fourier_omp.h index 9a5964df49..39c23b45d8 100644 --- a/src/OPENMP/angle_fourier_omp.h +++ b/src/OPENMP/angle_fourier_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_fourier_simple_omp.cpp b/src/OPENMP/angle_fourier_simple_omp.cpp index b76e9c875e..a8f234918b 100644 --- a/src/OPENMP/angle_fourier_simple_omp.cpp +++ b/src/OPENMP/angle_fourier_simple_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_fourier_simple_omp.h b/src/OPENMP/angle_fourier_simple_omp.h index db96dbfb86..06a3f67896 100644 --- a/src/OPENMP/angle_fourier_simple_omp.h +++ b/src/OPENMP/angle_fourier_simple_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_harmonic_omp.cpp b/src/OPENMP/angle_harmonic_omp.cpp index a67f784624..e83146a3ad 100644 --- a/src/OPENMP/angle_harmonic_omp.cpp +++ b/src/OPENMP/angle_harmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_harmonic_omp.h b/src/OPENMP/angle_harmonic_omp.h index 8c6cc39f7a..8c25cf419f 100644 --- a/src/OPENMP/angle_harmonic_omp.h +++ b/src/OPENMP/angle_harmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_quartic_omp.cpp b/src/OPENMP/angle_quartic_omp.cpp index 6592584c99..bb9a9837d2 100644 --- a/src/OPENMP/angle_quartic_omp.cpp +++ b/src/OPENMP/angle_quartic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_quartic_omp.h b/src/OPENMP/angle_quartic_omp.h index 7953891d55..c85b8d1a11 100644 --- a/src/OPENMP/angle_quartic_omp.h +++ b/src/OPENMP/angle_quartic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_spica_omp.cpp b/src/OPENMP/angle_spica_omp.cpp index f6198eab50..728e2ff435 100644 --- a/src/OPENMP/angle_spica_omp.cpp +++ b/src/OPENMP/angle_spica_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_spica_omp.h b/src/OPENMP/angle_spica_omp.h index a6186c3f5e..a9094b3ae1 100644 --- a/src/OPENMP/angle_spica_omp.h +++ b/src/OPENMP/angle_spica_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_table_omp.cpp b/src/OPENMP/angle_table_omp.cpp index d796ac23e3..d75bd8a694 100644 --- a/src/OPENMP/angle_table_omp.cpp +++ b/src/OPENMP/angle_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/angle_table_omp.h b/src/OPENMP/angle_table_omp.h index 585e40a934..e2c2fad4c5 100644 --- a/src/OPENMP/angle_table_omp.h +++ b/src/OPENMP/angle_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_class2_omp.cpp b/src/OPENMP/bond_class2_omp.cpp index 9b7ed7169f..90a9f4676f 100644 --- a/src/OPENMP/bond_class2_omp.cpp +++ b/src/OPENMP/bond_class2_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_class2_omp.h b/src/OPENMP/bond_class2_omp.h index 24a1ccebbc..b415de0809 100644 --- a/src/OPENMP/bond_class2_omp.h +++ b/src/OPENMP/bond_class2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_fene_expand_omp.cpp b/src/OPENMP/bond_fene_expand_omp.cpp index 30c6f154b7..11bbe94078 100644 --- a/src/OPENMP/bond_fene_expand_omp.cpp +++ b/src/OPENMP/bond_fene_expand_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_fene_expand_omp.h b/src/OPENMP/bond_fene_expand_omp.h index 8995b2a00e..c576a02b41 100644 --- a/src/OPENMP/bond_fene_expand_omp.h +++ b/src/OPENMP/bond_fene_expand_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_fene_omp.cpp b/src/OPENMP/bond_fene_omp.cpp index ef1343ec90..d7ae32b1ed 100644 --- a/src/OPENMP/bond_fene_omp.cpp +++ b/src/OPENMP/bond_fene_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_fene_omp.h b/src/OPENMP/bond_fene_omp.h index 0029cc7db5..9108c6adf4 100644 --- a/src/OPENMP/bond_fene_omp.h +++ b/src/OPENMP/bond_fene_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_gromos_omp.cpp b/src/OPENMP/bond_gromos_omp.cpp index 6089290386..895f38b3aa 100644 --- a/src/OPENMP/bond_gromos_omp.cpp +++ b/src/OPENMP/bond_gromos_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_gromos_omp.h b/src/OPENMP/bond_gromos_omp.h index c9ff442fa6..3018112765 100644 --- a/src/OPENMP/bond_gromos_omp.h +++ b/src/OPENMP/bond_gromos_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_omp.cpp b/src/OPENMP/bond_harmonic_omp.cpp index cc9bbea5da..57a6eb6475 100644 --- a/src/OPENMP/bond_harmonic_omp.cpp +++ b/src/OPENMP/bond_harmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_omp.h b/src/OPENMP/bond_harmonic_omp.h index a607d810b8..d6247e087c 100644 --- a/src/OPENMP/bond_harmonic_omp.h +++ b/src/OPENMP/bond_harmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_shift_cut_omp.cpp b/src/OPENMP/bond_harmonic_shift_cut_omp.cpp index 702eae64d0..97761f1701 100644 --- a/src/OPENMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/OPENMP/bond_harmonic_shift_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_shift_cut_omp.h b/src/OPENMP/bond_harmonic_shift_cut_omp.h index 976013cad4..1146e51e60 100644 --- a/src/OPENMP/bond_harmonic_shift_cut_omp.h +++ b/src/OPENMP/bond_harmonic_shift_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_shift_omp.cpp b/src/OPENMP/bond_harmonic_shift_omp.cpp index 375de2eff7..a65284fe5e 100644 --- a/src/OPENMP/bond_harmonic_shift_omp.cpp +++ b/src/OPENMP/bond_harmonic_shift_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_harmonic_shift_omp.h b/src/OPENMP/bond_harmonic_shift_omp.h index cfbdc7d9f6..609a1b8cee 100644 --- a/src/OPENMP/bond_harmonic_shift_omp.h +++ b/src/OPENMP/bond_harmonic_shift_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_morse_omp.cpp b/src/OPENMP/bond_morse_omp.cpp index b1938b926f..2a1e96cba2 100644 --- a/src/OPENMP/bond_morse_omp.cpp +++ b/src/OPENMP/bond_morse_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_morse_omp.h b/src/OPENMP/bond_morse_omp.h index 592328fc0c..8d6877690a 100644 --- a/src/OPENMP/bond_morse_omp.h +++ b/src/OPENMP/bond_morse_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_nonlinear_omp.cpp b/src/OPENMP/bond_nonlinear_omp.cpp index 209c7d4719..43af3c7a53 100644 --- a/src/OPENMP/bond_nonlinear_omp.cpp +++ b/src/OPENMP/bond_nonlinear_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_nonlinear_omp.h b/src/OPENMP/bond_nonlinear_omp.h index 8799b159c6..be2fce5787 100644 --- a/src/OPENMP/bond_nonlinear_omp.h +++ b/src/OPENMP/bond_nonlinear_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_quartic_omp.cpp b/src/OPENMP/bond_quartic_omp.cpp index 427293dd3e..5b13d6f014 100644 --- a/src/OPENMP/bond_quartic_omp.cpp +++ b/src/OPENMP/bond_quartic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_quartic_omp.h b/src/OPENMP/bond_quartic_omp.h index dd010537de..d7481f880c 100644 --- a/src/OPENMP/bond_quartic_omp.h +++ b/src/OPENMP/bond_quartic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_table_omp.cpp b/src/OPENMP/bond_table_omp.cpp index 011ba5cc49..bd4d2dde93 100644 --- a/src/OPENMP/bond_table_omp.cpp +++ b/src/OPENMP/bond_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/bond_table_omp.h b/src/OPENMP/bond_table_omp.h index 886fb0c9d7..49628276a6 100644 --- a/src/OPENMP/bond_table_omp.h +++ b/src/OPENMP/bond_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_charmm_omp.cpp b/src/OPENMP/dihedral_charmm_omp.cpp index 72d6a93a64..a50f6099d0 100644 --- a/src/OPENMP/dihedral_charmm_omp.cpp +++ b/src/OPENMP/dihedral_charmm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_charmm_omp.h b/src/OPENMP/dihedral_charmm_omp.h index 40c5f10e43..7efc9975fd 100644 --- a/src/OPENMP/dihedral_charmm_omp.h +++ b/src/OPENMP/dihedral_charmm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_class2_omp.cpp b/src/OPENMP/dihedral_class2_omp.cpp index e2bcfaa990..8ec39ceee8 100644 --- a/src/OPENMP/dihedral_class2_omp.cpp +++ b/src/OPENMP/dihedral_class2_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_class2_omp.h b/src/OPENMP/dihedral_class2_omp.h index 4465792da4..f3e53eb64c 100644 --- a/src/OPENMP/dihedral_class2_omp.h +++ b/src/OPENMP/dihedral_class2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp b/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp index 45ca6ee84f..106db995c4 100644 --- a/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/OPENMP/dihedral_cosine_shift_exp_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_cosine_shift_exp_omp.h b/src/OPENMP/dihedral_cosine_shift_exp_omp.h index 2259e1fcfc..c72c77c7cd 100644 --- a/src/OPENMP/dihedral_cosine_shift_exp_omp.h +++ b/src/OPENMP/dihedral_cosine_shift_exp_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_fourier_omp.cpp b/src/OPENMP/dihedral_fourier_omp.cpp index 594cd3e922..aae1eec559 100644 --- a/src/OPENMP/dihedral_fourier_omp.cpp +++ b/src/OPENMP/dihedral_fourier_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_fourier_omp.h b/src/OPENMP/dihedral_fourier_omp.h index 01e11122b0..906789b3f0 100644 --- a/src/OPENMP/dihedral_fourier_omp.h +++ b/src/OPENMP/dihedral_fourier_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_harmonic_omp.cpp b/src/OPENMP/dihedral_harmonic_omp.cpp index dd93cfd126..8737c61cdd 100644 --- a/src/OPENMP/dihedral_harmonic_omp.cpp +++ b/src/OPENMP/dihedral_harmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_harmonic_omp.h b/src/OPENMP/dihedral_harmonic_omp.h index c664eccadb..60ea5227ea 100644 --- a/src/OPENMP/dihedral_harmonic_omp.h +++ b/src/OPENMP/dihedral_harmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_helix_omp.cpp b/src/OPENMP/dihedral_helix_omp.cpp index d33f7fb4d0..d778285974 100644 --- a/src/OPENMP/dihedral_helix_omp.cpp +++ b/src/OPENMP/dihedral_helix_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_helix_omp.h b/src/OPENMP/dihedral_helix_omp.h index 9528ccdb42..d71f6884b6 100644 --- a/src/OPENMP/dihedral_helix_omp.h +++ b/src/OPENMP/dihedral_helix_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_multi_harmonic_omp.cpp b/src/OPENMP/dihedral_multi_harmonic_omp.cpp index d8de18e3c3..d3f4447d08 100644 --- a/src/OPENMP/dihedral_multi_harmonic_omp.cpp +++ b/src/OPENMP/dihedral_multi_harmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_multi_harmonic_omp.h b/src/OPENMP/dihedral_multi_harmonic_omp.h index b0f7b9183b..fe86774ef6 100644 --- a/src/OPENMP/dihedral_multi_harmonic_omp.h +++ b/src/OPENMP/dihedral_multi_harmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_nharmonic_omp.cpp b/src/OPENMP/dihedral_nharmonic_omp.cpp index 11c0839529..f9a3f1328d 100644 --- a/src/OPENMP/dihedral_nharmonic_omp.cpp +++ b/src/OPENMP/dihedral_nharmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_nharmonic_omp.h b/src/OPENMP/dihedral_nharmonic_omp.h index c19dff9c0b..429d37e9e8 100644 --- a/src/OPENMP/dihedral_nharmonic_omp.h +++ b/src/OPENMP/dihedral_nharmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_opls_omp.cpp b/src/OPENMP/dihedral_opls_omp.cpp index b3b5ea9178..fbdc408c4d 100644 --- a/src/OPENMP/dihedral_opls_omp.cpp +++ b/src/OPENMP/dihedral_opls_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_opls_omp.h b/src/OPENMP/dihedral_opls_omp.h index d71f2a8b43..a1d3bf05ea 100644 --- a/src/OPENMP/dihedral_opls_omp.h +++ b/src/OPENMP/dihedral_opls_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_quadratic_omp.cpp b/src/OPENMP/dihedral_quadratic_omp.cpp index 2c08dd4505..43d97da5f2 100644 --- a/src/OPENMP/dihedral_quadratic_omp.cpp +++ b/src/OPENMP/dihedral_quadratic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_quadratic_omp.h b/src/OPENMP/dihedral_quadratic_omp.h index 00054f7de0..182cc37b80 100644 --- a/src/OPENMP/dihedral_quadratic_omp.h +++ b/src/OPENMP/dihedral_quadratic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_table_omp.cpp b/src/OPENMP/dihedral_table_omp.cpp index 6e5ba8ec73..1eb4aaa0e6 100644 --- a/src/OPENMP/dihedral_table_omp.cpp +++ b/src/OPENMP/dihedral_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/dihedral_table_omp.h b/src/OPENMP/dihedral_table_omp.h index 1e2d0e63ef..46bc2e3f24 100644 --- a/src/OPENMP/dihedral_table_omp.h +++ b/src/OPENMP/dihedral_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/domain_omp.cpp b/src/OPENMP/domain_omp.cpp index acc4be204f..32eebe45e9 100644 --- a/src/OPENMP/domain_omp.cpp +++ b/src/OPENMP/domain_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/ewald_omp.cpp b/src/OPENMP/ewald_omp.cpp index 5f47b03096..ee2963659a 100644 --- a/src/OPENMP/ewald_omp.cpp +++ b/src/OPENMP/ewald_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/ewald_omp.h b/src/OPENMP/ewald_omp.h index a938360e2f..a27a143459 100644 --- a/src/OPENMP/ewald_omp.h +++ b/src/OPENMP/ewald_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_gravity_omp.cpp b/src/OPENMP/fix_gravity_omp.cpp index 72d2fdc59b..c81245bb1e 100644 --- a/src/OPENMP/fix_gravity_omp.cpp +++ b/src/OPENMP/fix_gravity_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_gravity_omp.h b/src/OPENMP/fix_gravity_omp.h index 688e92d466..b401c29b1e 100644 --- a/src/OPENMP/fix_gravity_omp.h +++ b/src/OPENMP/fix_gravity_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_neigh_history_omp.cpp b/src/OPENMP/fix_neigh_history_omp.cpp index ec101709c9..90f0b6dced 100644 --- a/src/OPENMP/fix_neigh_history_omp.cpp +++ b/src/OPENMP/fix_neigh_history_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_neigh_history_omp.h b/src/OPENMP/fix_neigh_history_omp.h index f2ba38850b..324215624a 100644 --- a/src/OPENMP/fix_neigh_history_omp.h +++ b/src/OPENMP/fix_neigh_history_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp index 4b93706f32..9023d03b76 100644 --- a/src/OPENMP/fix_nh_asphere_omp.cpp +++ b/src/OPENMP/fix_nh_asphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_asphere_omp.h b/src/OPENMP/fix_nh_asphere_omp.h index 55eee148c6..659480d991 100644 --- a/src/OPENMP/fix_nh_asphere_omp.h +++ b/src/OPENMP/fix_nh_asphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_omp.cpp b/src/OPENMP/fix_nh_omp.cpp index 29186af629..aada50949e 100644 --- a/src/OPENMP/fix_nh_omp.cpp +++ b/src/OPENMP/fix_nh_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_omp.h b/src/OPENMP/fix_nh_omp.h index cd6db0736f..9dc0935c68 100644 --- a/src/OPENMP/fix_nh_omp.h +++ b/src/OPENMP/fix_nh_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_sphere_omp.cpp b/src/OPENMP/fix_nh_sphere_omp.cpp index 788db2b6ee..93a674cbce 100644 --- a/src/OPENMP/fix_nh_sphere_omp.cpp +++ b/src/OPENMP/fix_nh_sphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nh_sphere_omp.h b/src/OPENMP/fix_nh_sphere_omp.h index 3d799f9c2d..436a3031ff 100644 --- a/src/OPENMP/fix_nh_sphere_omp.h +++ b/src/OPENMP/fix_nh_sphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_asphere_omp.cpp b/src/OPENMP/fix_nph_asphere_omp.cpp index c7a28e84f4..8785f16416 100644 --- a/src/OPENMP/fix_nph_asphere_omp.cpp +++ b/src/OPENMP/fix_nph_asphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_asphere_omp.h b/src/OPENMP/fix_nph_asphere_omp.h index 28604b3bc0..5bc2408ebb 100644 --- a/src/OPENMP/fix_nph_asphere_omp.h +++ b/src/OPENMP/fix_nph_asphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_omp.cpp b/src/OPENMP/fix_nph_omp.cpp index 861d8f32ef..8fea8341d4 100644 --- a/src/OPENMP/fix_nph_omp.cpp +++ b/src/OPENMP/fix_nph_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_omp.h b/src/OPENMP/fix_nph_omp.h index 3590f969e7..2a6f2ff37d 100644 --- a/src/OPENMP/fix_nph_omp.h +++ b/src/OPENMP/fix_nph_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_sphere_omp.cpp b/src/OPENMP/fix_nph_sphere_omp.cpp index 8f8aa32b09..dd0d7555aa 100644 --- a/src/OPENMP/fix_nph_sphere_omp.cpp +++ b/src/OPENMP/fix_nph_sphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nph_sphere_omp.h b/src/OPENMP/fix_nph_sphere_omp.h index 45576b533f..02bd33a7a9 100644 --- a/src/OPENMP/fix_nph_sphere_omp.h +++ b/src/OPENMP/fix_nph_sphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_asphere_omp.cpp b/src/OPENMP/fix_npt_asphere_omp.cpp index 23b4111988..319738daf9 100644 --- a/src/OPENMP/fix_npt_asphere_omp.cpp +++ b/src/OPENMP/fix_npt_asphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_asphere_omp.h b/src/OPENMP/fix_npt_asphere_omp.h index d989a87da8..da79c3b32c 100644 --- a/src/OPENMP/fix_npt_asphere_omp.h +++ b/src/OPENMP/fix_npt_asphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_omp.cpp b/src/OPENMP/fix_npt_omp.cpp index 4d618f8d6f..ab9b8b0139 100644 --- a/src/OPENMP/fix_npt_omp.cpp +++ b/src/OPENMP/fix_npt_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_omp.h b/src/OPENMP/fix_npt_omp.h index 68c3d58d71..089410f7a1 100644 --- a/src/OPENMP/fix_npt_omp.h +++ b/src/OPENMP/fix_npt_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_sphere_omp.cpp b/src/OPENMP/fix_npt_sphere_omp.cpp index b82747013c..f6770a7174 100644 --- a/src/OPENMP/fix_npt_sphere_omp.cpp +++ b/src/OPENMP/fix_npt_sphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_npt_sphere_omp.h b/src/OPENMP/fix_npt_sphere_omp.h index 28cf26da0a..b5477f6355 100644 --- a/src/OPENMP/fix_npt_sphere_omp.h +++ b/src/OPENMP/fix_npt_sphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nve_omp.cpp b/src/OPENMP/fix_nve_omp.cpp index 6562e90270..125d73023e 100644 --- a/src/OPENMP/fix_nve_omp.cpp +++ b/src/OPENMP/fix_nve_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nve_omp.h b/src/OPENMP/fix_nve_omp.h index fa5300d741..2aaca44c51 100644 --- a/src/OPENMP/fix_nve_omp.h +++ b/src/OPENMP/fix_nve_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nve_sphere_omp.cpp b/src/OPENMP/fix_nve_sphere_omp.cpp index ca7367bce0..be3fc8d147 100644 --- a/src/OPENMP/fix_nve_sphere_omp.cpp +++ b/src/OPENMP/fix_nve_sphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nve_sphere_omp.h b/src/OPENMP/fix_nve_sphere_omp.h index 647668c440..507ba10cd8 100644 --- a/src/OPENMP/fix_nve_sphere_omp.h +++ b/src/OPENMP/fix_nve_sphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_asphere_omp.cpp b/src/OPENMP/fix_nvt_asphere_omp.cpp index 5ab29323bb..35c73840ec 100644 --- a/src/OPENMP/fix_nvt_asphere_omp.cpp +++ b/src/OPENMP/fix_nvt_asphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_asphere_omp.h b/src/OPENMP/fix_nvt_asphere_omp.h index e63a669d3f..cf0042b937 100644 --- a/src/OPENMP/fix_nvt_asphere_omp.h +++ b/src/OPENMP/fix_nvt_asphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_omp.cpp b/src/OPENMP/fix_nvt_omp.cpp index fdcea48e15..2ad5bf0183 100644 --- a/src/OPENMP/fix_nvt_omp.cpp +++ b/src/OPENMP/fix_nvt_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_omp.h b/src/OPENMP/fix_nvt_omp.h index b89cba9e73..a8c37ae280 100644 --- a/src/OPENMP/fix_nvt_omp.h +++ b/src/OPENMP/fix_nvt_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp index d1d8910af1..b72748be70 100644 --- a/src/OPENMP/fix_nvt_sllod_omp.cpp +++ b/src/OPENMP/fix_nvt_sllod_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_sllod_omp.h b/src/OPENMP/fix_nvt_sllod_omp.h index c78564aba8..fb5b57455f 100644 --- a/src/OPENMP/fix_nvt_sllod_omp.h +++ b/src/OPENMP/fix_nvt_sllod_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_sphere_omp.cpp b/src/OPENMP/fix_nvt_sphere_omp.cpp index a3130c6ec4..20d729a972 100644 --- a/src/OPENMP/fix_nvt_sphere_omp.cpp +++ b/src/OPENMP/fix_nvt_sphere_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_nvt_sphere_omp.h b/src/OPENMP/fix_nvt_sphere_omp.h index 4b12d9093b..e5c7263b79 100644 --- a/src/OPENMP/fix_nvt_sphere_omp.h +++ b/src/OPENMP/fix_nvt_sphere_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index 4f5e990fcc..411b16441b 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_omp.h b/src/OPENMP/fix_omp.h index b6e0e516f4..746c847602 100644 --- a/src/OPENMP/fix_omp.h +++ b/src/OPENMP/fix_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_qeq_comb_omp.cpp b/src/OPENMP/fix_qeq_comb_omp.cpp index a0d622401c..a2fcf85367 100644 --- a/src/OPENMP/fix_qeq_comb_omp.cpp +++ b/src/OPENMP/fix_qeq_comb_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_qeq_comb_omp.h b/src/OPENMP/fix_qeq_comb_omp.h index 2f7188b5e9..390fa84d80 100644 --- a/src/OPENMP/fix_qeq_comb_omp.h +++ b/src/OPENMP/fix_qeq_comb_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/fix_qeq_reaxff_omp.cpp b/src/OPENMP/fix_qeq_reaxff_omp.cpp index 27a4ed037b..094c12b114 100644 --- a/src/OPENMP/fix_qeq_reaxff_omp.cpp +++ b/src/OPENMP/fix_qeq_reaxff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_qeq_reaxff_omp.h b/src/OPENMP/fix_qeq_reaxff_omp.h index 20bcbdda29..2dcd1a1be8 100644 --- a/src/OPENMP/fix_qeq_reaxff_omp.h +++ b/src/OPENMP/fix_qeq_reaxff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nh_omp.cpp b/src/OPENMP/fix_rigid_nh_omp.cpp index ce13bf3c37..2f1b81fd5b 100644 --- a/src/OPENMP/fix_rigid_nh_omp.cpp +++ b/src/OPENMP/fix_rigid_nh_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nh_omp.h b/src/OPENMP/fix_rigid_nh_omp.h index 03ec6766a4..6b70841058 100644 --- a/src/OPENMP/fix_rigid_nh_omp.h +++ b/src/OPENMP/fix_rigid_nh_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nph_omp.cpp b/src/OPENMP/fix_rigid_nph_omp.cpp index 7bbf0fad81..d57ccd5f5c 100644 --- a/src/OPENMP/fix_rigid_nph_omp.cpp +++ b/src/OPENMP/fix_rigid_nph_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nph_omp.h b/src/OPENMP/fix_rigid_nph_omp.h index b02134df21..069e9a1724 100644 --- a/src/OPENMP/fix_rigid_nph_omp.h +++ b/src/OPENMP/fix_rigid_nph_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_npt_omp.cpp b/src/OPENMP/fix_rigid_npt_omp.cpp index c661d68482..c231f798cd 100644 --- a/src/OPENMP/fix_rigid_npt_omp.cpp +++ b/src/OPENMP/fix_rigid_npt_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_npt_omp.h b/src/OPENMP/fix_rigid_npt_omp.h index 8d329d097d..63f8cbf8db 100644 --- a/src/OPENMP/fix_rigid_npt_omp.h +++ b/src/OPENMP/fix_rigid_npt_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nve_omp.cpp b/src/OPENMP/fix_rigid_nve_omp.cpp index 2073a3c924..2efbb4de23 100644 --- a/src/OPENMP/fix_rigid_nve_omp.cpp +++ b/src/OPENMP/fix_rigid_nve_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nve_omp.h b/src/OPENMP/fix_rigid_nve_omp.h index a9c1dfeaf4..53bf525ec1 100644 --- a/src/OPENMP/fix_rigid_nve_omp.h +++ b/src/OPENMP/fix_rigid_nve_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nvt_omp.cpp b/src/OPENMP/fix_rigid_nvt_omp.cpp index 141b6e57d3..aaad0cf0fd 100644 --- a/src/OPENMP/fix_rigid_nvt_omp.cpp +++ b/src/OPENMP/fix_rigid_nvt_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_nvt_omp.h b/src/OPENMP/fix_rigid_nvt_omp.h index f3ee9bcbbc..075fccf5b3 100644 --- a/src/OPENMP/fix_rigid_nvt_omp.h +++ b/src/OPENMP/fix_rigid_nvt_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_omp.cpp b/src/OPENMP/fix_rigid_omp.cpp index b5d73fe18a..de381415a0 100644 --- a/src/OPENMP/fix_rigid_omp.cpp +++ b/src/OPENMP/fix_rigid_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_omp.h b/src/OPENMP/fix_rigid_omp.h index 657ae681ec..679dff7508 100644 --- a/src/OPENMP/fix_rigid_omp.h +++ b/src/OPENMP/fix_rigid_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_small_omp.cpp b/src/OPENMP/fix_rigid_small_omp.cpp index 62235b84a7..e11b98b7e1 100644 --- a/src/OPENMP/fix_rigid_small_omp.cpp +++ b/src/OPENMP/fix_rigid_small_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/fix_rigid_small_omp.h b/src/OPENMP/fix_rigid_small_omp.h index 335a070296..3d8bca1a6d 100644 --- a/src/OPENMP/fix_rigid_small_omp.h +++ b/src/OPENMP/fix_rigid_small_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_class2_omp.cpp b/src/OPENMP/improper_class2_omp.cpp index 9474b696f5..b7387ea75a 100644 --- a/src/OPENMP/improper_class2_omp.cpp +++ b/src/OPENMP/improper_class2_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_class2_omp.h b/src/OPENMP/improper_class2_omp.h index efb1f67c4c..7c04ff4aa0 100644 --- a/src/OPENMP/improper_class2_omp.h +++ b/src/OPENMP/improper_class2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_cossq_omp.cpp b/src/OPENMP/improper_cossq_omp.cpp index acb6cd0d46..3bfc86bcab 100644 --- a/src/OPENMP/improper_cossq_omp.cpp +++ b/src/OPENMP/improper_cossq_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_cossq_omp.h b/src/OPENMP/improper_cossq_omp.h index 515ee0d076..0a609d4a01 100644 --- a/src/OPENMP/improper_cossq_omp.h +++ b/src/OPENMP/improper_cossq_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_cvff_omp.cpp b/src/OPENMP/improper_cvff_omp.cpp index 47b9b930e1..310806d872 100644 --- a/src/OPENMP/improper_cvff_omp.cpp +++ b/src/OPENMP/improper_cvff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_cvff_omp.h b/src/OPENMP/improper_cvff_omp.h index 04faba38ac..07917e808e 100644 --- a/src/OPENMP/improper_cvff_omp.h +++ b/src/OPENMP/improper_cvff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_fourier_omp.cpp b/src/OPENMP/improper_fourier_omp.cpp index ef92e49e67..b70e3fb0ac 100644 --- a/src/OPENMP/improper_fourier_omp.cpp +++ b/src/OPENMP/improper_fourier_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_fourier_omp.h b/src/OPENMP/improper_fourier_omp.h index e9b63b68dc..36e9840625 100644 --- a/src/OPENMP/improper_fourier_omp.h +++ b/src/OPENMP/improper_fourier_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_harmonic_omp.cpp b/src/OPENMP/improper_harmonic_omp.cpp index 9d341febff..d17fe9407d 100644 --- a/src/OPENMP/improper_harmonic_omp.cpp +++ b/src/OPENMP/improper_harmonic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_harmonic_omp.h b/src/OPENMP/improper_harmonic_omp.h index 4caf47d56e..b50c348cb9 100644 --- a/src/OPENMP/improper_harmonic_omp.h +++ b/src/OPENMP/improper_harmonic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_ring_omp.cpp b/src/OPENMP/improper_ring_omp.cpp index 1be36ac71c..899727c685 100644 --- a/src/OPENMP/improper_ring_omp.cpp +++ b/src/OPENMP/improper_ring_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_ring_omp.h b/src/OPENMP/improper_ring_omp.h index 7adce7014c..eb0efb61e9 100644 --- a/src/OPENMP/improper_ring_omp.h +++ b/src/OPENMP/improper_ring_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_umbrella_omp.cpp b/src/OPENMP/improper_umbrella_omp.cpp index a07ac6a73f..e5d03863df 100644 --- a/src/OPENMP/improper_umbrella_omp.cpp +++ b/src/OPENMP/improper_umbrella_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/improper_umbrella_omp.h b/src/OPENMP/improper_umbrella_omp.h index 81f1a05787..c8ded8edc4 100644 --- a/src/OPENMP/improper_umbrella_omp.h +++ b/src/OPENMP/improper_umbrella_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index 688b726e21..e38620078b 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/msm_cg_omp.h b/src/OPENMP/msm_cg_omp.h index 910b40c678..7e88049679 100644 --- a/src/OPENMP/msm_cg_omp.h +++ b/src/OPENMP/msm_cg_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/msm_omp.cpp b/src/OPENMP/msm_omp.cpp index f4b298cc10..0a7a08a17a 100644 --- a/src/OPENMP/msm_omp.cpp +++ b/src/OPENMP/msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/msm_omp.h b/src/OPENMP/msm_omp.h index 2bad9d0db8..a982ba0535 100644 --- a/src/OPENMP/msm_omp.h +++ b/src/OPENMP/msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_atomonly_omp.cpp b/src/OPENMP/npair_full_bin_atomonly_omp.cpp index b821ee85f7..0a37cca287 100644 --- a/src/OPENMP/npair_full_bin_atomonly_omp.cpp +++ b/src/OPENMP/npair_full_bin_atomonly_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_atomonly_omp.h b/src/OPENMP/npair_full_bin_atomonly_omp.h index 1ccb6a84d0..50b1aa753c 100644 --- a/src/OPENMP/npair_full_bin_atomonly_omp.h +++ b/src/OPENMP/npair_full_bin_atomonly_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_ghost_omp.cpp b/src/OPENMP/npair_full_bin_ghost_omp.cpp index f014170546..5723a418f5 100644 --- a/src/OPENMP/npair_full_bin_ghost_omp.cpp +++ b/src/OPENMP/npair_full_bin_ghost_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_ghost_omp.h b/src/OPENMP/npair_full_bin_ghost_omp.h index cfc83a37a7..6de134dcf8 100644 --- a/src/OPENMP/npair_full_bin_ghost_omp.h +++ b/src/OPENMP/npair_full_bin_ghost_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_omp.cpp b/src/OPENMP/npair_full_bin_omp.cpp index 106f430776..94668002a9 100644 --- a/src/OPENMP/npair_full_bin_omp.cpp +++ b/src/OPENMP/npair_full_bin_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_bin_omp.h b/src/OPENMP/npair_full_bin_omp.h index 8a1ef7ae1a..333025a1fb 100644 --- a/src/OPENMP/npair_full_bin_omp.h +++ b/src/OPENMP/npair_full_bin_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_multi_old_omp.cpp b/src/OPENMP/npair_full_multi_old_omp.cpp index 6480c55d59..f0ed6360ab 100644 --- a/src/OPENMP/npair_full_multi_old_omp.cpp +++ b/src/OPENMP/npair_full_multi_old_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_multi_old_omp.h b/src/OPENMP/npair_full_multi_old_omp.h index ee8bf9024b..5d9f4c2f88 100644 --- a/src/OPENMP/npair_full_multi_old_omp.h +++ b/src/OPENMP/npair_full_multi_old_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_multi_omp.cpp b/src/OPENMP/npair_full_multi_omp.cpp index d3ff25c643..1e39838381 100644 --- a/src/OPENMP/npair_full_multi_omp.cpp +++ b/src/OPENMP/npair_full_multi_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_multi_omp.h b/src/OPENMP/npair_full_multi_omp.h index 6272a94c2a..0d71bf7bc6 100644 --- a/src/OPENMP/npair_full_multi_omp.h +++ b/src/OPENMP/npair_full_multi_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_nsq_ghost_omp.cpp b/src/OPENMP/npair_full_nsq_ghost_omp.cpp index ba268bf193..05f402a99d 100644 --- a/src/OPENMP/npair_full_nsq_ghost_omp.cpp +++ b/src/OPENMP/npair_full_nsq_ghost_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_nsq_ghost_omp.h b/src/OPENMP/npair_full_nsq_ghost_omp.h index c68e90b7a7..448354d4ba 100644 --- a/src/OPENMP/npair_full_nsq_ghost_omp.h +++ b/src/OPENMP/npair_full_nsq_ghost_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_nsq_omp.cpp b/src/OPENMP/npair_full_nsq_omp.cpp index 1c44629ba5..6349906771 100644 --- a/src/OPENMP/npair_full_nsq_omp.cpp +++ b/src/OPENMP/npair_full_nsq_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_full_nsq_omp.h b/src/OPENMP/npair_full_nsq_omp.h index 684a81be8e..53e913a18c 100644 --- a/src/OPENMP/npair_full_nsq_omp.h +++ b/src/OPENMP/npair_full_nsq_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp b/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp index 2add88d358..1bc1199628 100644 --- a/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/OPENMP/npair_half_bin_atomonly_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_atomonly_newton_omp.h b/src/OPENMP/npair_half_bin_atomonly_newton_omp.h index a74af6cd9a..dcec3aeee2 100644 --- a/src/OPENMP/npair_half_bin_atomonly_newton_omp.h +++ b/src/OPENMP/npair_half_bin_atomonly_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp index ff90dd26ed..2255033204 100644 --- a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h index 264b8bba73..0258320f88 100644 --- a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h +++ b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_omp.cpp index 796d5bf24e..36997d9bcb 100644 --- a/src/OPENMP/npair_half_bin_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_bin_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newtoff_omp.h b/src/OPENMP/npair_half_bin_newtoff_omp.h index d8520e58ab..e5d3034667 100644 --- a/src/OPENMP/npair_half_bin_newtoff_omp.h +++ b/src/OPENMP/npair_half_bin_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newton_omp.cpp b/src/OPENMP/npair_half_bin_newton_omp.cpp index d2e6ef9743..1663a2f14c 100644 --- a/src/OPENMP/npair_half_bin_newton_omp.cpp +++ b/src/OPENMP/npair_half_bin_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newton_omp.h b/src/OPENMP/npair_half_bin_newton_omp.h index 4f2567b4a6..68064cdf45 100644 --- a/src/OPENMP/npair_half_bin_newton_omp.h +++ b/src/OPENMP/npair_half_bin_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp index 9e44fd6f87..e754456ef1 100644 --- a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_bin_newton_tri_omp.h b/src/OPENMP/npair_half_bin_newton_tri_omp.h index a6605b6b25..90d5af5db1 100644 --- a/src/OPENMP/npair_half_bin_newton_tri_omp.h +++ b/src/OPENMP/npair_half_bin_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_newtoff_omp.cpp index d4a63cb9e8..1b65653f76 100644 --- a/src/OPENMP/npair_half_multi_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_multi_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newtoff_omp.h b/src/OPENMP/npair_half_multi_newtoff_omp.h index 46e3556b5b..658f41f926 100644 --- a/src/OPENMP/npair_half_multi_newtoff_omp.h +++ b/src/OPENMP/npair_half_multi_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newton_omp.cpp b/src/OPENMP/npair_half_multi_newton_omp.cpp index 9ad740a043..8add1d3703 100644 --- a/src/OPENMP/npair_half_multi_newton_omp.cpp +++ b/src/OPENMP/npair_half_multi_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newton_omp.h b/src/OPENMP/npair_half_multi_newton_omp.h index cd0b033de0..44bee84653 100644 --- a/src/OPENMP/npair_half_multi_newton_omp.h +++ b/src/OPENMP/npair_half_multi_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_newton_tri_omp.cpp index 71f1605366..a152d011a7 100644 --- a/src/OPENMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_multi_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_newton_tri_omp.h b/src/OPENMP/npair_half_multi_newton_tri_omp.h index 431b24a557..21731f4f0b 100644 --- a/src/OPENMP/npair_half_multi_newton_tri_omp.h +++ b/src/OPENMP/npair_half_multi_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp index 79120c905c..ac5e9dae04 100644 --- a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newtoff_omp.h b/src/OPENMP/npair_half_multi_old_newtoff_omp.h index 587997cf8e..26484d6c5b 100644 --- a/src/OPENMP/npair_half_multi_old_newtoff_omp.h +++ b/src/OPENMP/npair_half_multi_old_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_omp.cpp index 8588796a15..baa9dd0724 100644 --- a/src/OPENMP/npair_half_multi_old_newton_omp.cpp +++ b/src/OPENMP/npair_half_multi_old_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newton_omp.h b/src/OPENMP/npair_half_multi_old_newton_omp.h index 7c78d50946..8182b49bd7 100644 --- a/src/OPENMP/npair_half_multi_old_newton_omp.h +++ b/src/OPENMP/npair_half_multi_old_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp index 78430df20e..e4895ff1a9 100644 --- a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_multi_old_newton_tri_omp.h b/src/OPENMP/npair_half_multi_old_newton_tri_omp.h index 7ddb75efc3..5efb007dc1 100644 --- a/src/OPENMP/npair_half_multi_old_newton_tri_omp.h +++ b/src/OPENMP/npair_half_multi_old_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp index 7776f62cda..388e51e1af 100644 --- a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp +++ b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h index 0234c420dc..4df15104c3 100644 --- a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h +++ b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp index 12883967d5..002ea37e6b 100644 --- a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newtoff_omp.h b/src/OPENMP/npair_half_nsq_newtoff_omp.h index 364c9deb9a..47a03750f7 100644 --- a/src/OPENMP/npair_half_nsq_newtoff_omp.h +++ b/src/OPENMP/npair_half_nsq_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newton_omp.cpp b/src/OPENMP/npair_half_nsq_newton_omp.cpp index 92c62d4a09..cb08cb7f7a 100644 --- a/src/OPENMP/npair_half_nsq_newton_omp.cpp +++ b/src/OPENMP/npair_half_nsq_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_nsq_newton_omp.h b/src/OPENMP/npair_half_nsq_newton_omp.h index f34558d98a..00e975d389 100644 --- a/src/OPENMP/npair_half_nsq_newton_omp.h +++ b/src/OPENMP/npair_half_nsq_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp index ced2fac83d..c6be04419d 100644 --- a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newtoff_omp.h b/src/OPENMP/npair_half_respa_bin_newtoff_omp.h index 3a488b68b8..8ad6209d21 100644 --- a/src/OPENMP/npair_half_respa_bin_newtoff_omp.h +++ b/src/OPENMP/npair_half_respa_bin_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp index 372f0e0715..51fc7a2ed8 100644 --- a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp +++ b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newton_omp.h b/src/OPENMP/npair_half_respa_bin_newton_omp.h index 5c7d397453..695d0ce627 100644 --- a/src/OPENMP/npair_half_respa_bin_newton_omp.h +++ b/src/OPENMP/npair_half_respa_bin_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp index 59305ec667..c998f71290 100644 --- a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h index 9120239d2d..df45372960 100644 --- a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h +++ b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp index 8f99a66b6b..1167a7601b 100644 --- a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h index b8439f2988..abd28fd51b 100644 --- a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h +++ b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp index a2b055355a..6604861f74 100644 --- a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp +++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.h b/src/OPENMP/npair_half_respa_nsq_newton_omp.h index 6e334ea2dc..d949ef7e93 100644 --- a/src/OPENMP/npair_half_respa_nsq_newton_omp.h +++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp index 07082868f6..c205b67539 100644 --- a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newtoff_omp.h b/src/OPENMP/npair_half_size_bin_newtoff_omp.h index 7853c5ca00..a91836b152 100644 --- a/src/OPENMP/npair_half_size_bin_newtoff_omp.h +++ b/src/OPENMP/npair_half_size_bin_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newton_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_omp.cpp index 42a74f13aa..628057d41d 100644 --- a/src/OPENMP/npair_half_size_bin_newton_omp.cpp +++ b/src/OPENMP/npair_half_size_bin_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newton_omp.h b/src/OPENMP/npair_half_size_bin_newton_omp.h index 708ae2a18a..efc554bb3c 100644 --- a/src/OPENMP/npair_half_size_bin_newton_omp.h +++ b/src/OPENMP/npair_half_size_bin_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp index 5a77de0796..c320296442 100644 --- a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_bin_newton_tri_omp.h b/src/OPENMP/npair_half_size_bin_newton_tri_omp.h index ec2b2db476..65b46395ca 100644 --- a/src/OPENMP/npair_half_size_bin_newton_tri_omp.h +++ b/src/OPENMP/npair_half_size_bin_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp index d58d250209..73564a150c 100644 --- a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newtoff_omp.h b/src/OPENMP/npair_half_size_multi_newtoff_omp.h index 59c175382d..2e58d9ea38 100644 --- a/src/OPENMP/npair_half_size_multi_newtoff_omp.h +++ b/src/OPENMP/npair_half_size_multi_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_omp.cpp index 3190131442..0ed843ea0b 100644 --- a/src/OPENMP/npair_half_size_multi_newton_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newton_omp.h b/src/OPENMP/npair_half_size_multi_newton_omp.h index b235fd2d28..99f9174913 100644 --- a/src/OPENMP/npair_half_size_multi_newton_omp.h +++ b/src/OPENMP/npair_half_size_multi_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp index 717e023f4a..9a0ead482b 100644 --- a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_newton_tri_omp.h b/src/OPENMP/npair_half_size_multi_newton_tri_omp.h index 117acb2a04..d4f6eacc27 100644 --- a/src/OPENMP/npair_half_size_multi_newton_tri_omp.h +++ b/src/OPENMP/npair_half_size_multi_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp index 37dbe9cc53..c368e71095 100644 --- a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h index 7dc8028643..05eb0a5269 100644 --- a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h +++ b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp index 789ed33e6b..187efe04d1 100644 --- a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newton_omp.h b/src/OPENMP/npair_half_size_multi_old_newton_omp.h index 5644b34dbe..70ae082dbb 100644 --- a/src/OPENMP/npair_half_size_multi_old_newton_omp.h +++ b/src/OPENMP/npair_half_size_multi_old_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp index 8302d9fab2..c74b191f66 100644 --- a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp +++ b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h index 124e72c8e6..3c1765b668 100644 --- a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h +++ b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp index 7f4b22e729..020551bd8e 100644 --- a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_nsq_newtoff_omp.h b/src/OPENMP/npair_half_size_nsq_newtoff_omp.h index ee022b0cf5..93f038eed4 100644 --- a/src/OPENMP/npair_half_size_nsq_newtoff_omp.h +++ b/src/OPENMP/npair_half_size_nsq_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp index 9262b869af..35dc42ec5b 100644 --- a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.h b/src/OPENMP/npair_half_size_nsq_newton_omp.h index 5929a8ec49..9a7e912007 100644 --- a/src/OPENMP/npair_half_size_nsq_newton_omp.h +++ b/src/OPENMP/npair_half_size_nsq_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newtoff_omp.cpp b/src/OPENMP/npair_halffull_newtoff_omp.cpp index 9abbbae48f..379ae149f8 100644 --- a/src/OPENMP/npair_halffull_newtoff_omp.cpp +++ b/src/OPENMP/npair_halffull_newtoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newtoff_omp.h b/src/OPENMP/npair_halffull_newtoff_omp.h index a9b89814a4..f0ff24dcf9 100644 --- a/src/OPENMP/npair_halffull_newtoff_omp.h +++ b/src/OPENMP/npair_halffull_newtoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp index 20d497d53e..d35b3b2ee8 100644 --- a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp +++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.h b/src/OPENMP/npair_halffull_newtoff_trim_omp.h index 6d701b5cb6..19e1c55eeb 100644 --- a/src/OPENMP/npair_halffull_newtoff_trim_omp.h +++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newton_omp.cpp b/src/OPENMP/npair_halffull_newton_omp.cpp index 66b4e4b3b6..abd5f7eacb 100644 --- a/src/OPENMP/npair_halffull_newton_omp.cpp +++ b/src/OPENMP/npair_halffull_newton_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newton_omp.h b/src/OPENMP/npair_halffull_newton_omp.h index 9a6339b934..3ce9fd9ebe 100644 --- a/src/OPENMP/npair_halffull_newton_omp.h +++ b/src/OPENMP/npair_halffull_newton_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.cpp b/src/OPENMP/npair_halffull_newton_trim_omp.cpp index cefca47a5e..1446175013 100644 --- a/src/OPENMP/npair_halffull_newton_trim_omp.cpp +++ b/src/OPENMP/npair_halffull_newton_trim_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.h b/src/OPENMP/npair_halffull_newton_trim_omp.h index a774a68c2b..4cb84f1b3a 100644 --- a/src/OPENMP/npair_halffull_newton_trim_omp.h +++ b/src/OPENMP/npair_halffull_newton_trim_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_omp.h b/src/OPENMP/npair_omp.h index b9ac9b2cc6..318fddfd54 100644 --- a/src/OPENMP/npair_omp.h +++ b/src/OPENMP/npair_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index 7f5daa6791..ce61968c17 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_trim_omp.cpp b/src/OPENMP/npair_trim_omp.cpp index 4b3b835f8c..d7ac0ddb40 100644 --- a/src/OPENMP/npair_trim_omp.cpp +++ b/src/OPENMP/npair_trim_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/npair_trim_omp.h b/src/OPENMP/npair_trim_omp.h index 48cd9eb6a0..eea8b4fd0d 100644 --- a/src/OPENMP/npair_trim_omp.h +++ b/src/OPENMP/npair_trim_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_adp_omp.cpp b/src/OPENMP/pair_adp_omp.cpp index 93a0fa1215..f04518eebb 100644 --- a/src/OPENMP/pair_adp_omp.cpp +++ b/src/OPENMP/pair_adp_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_adp_omp.h b/src/OPENMP/pair_adp_omp.h index f1df192f0e..aa724a7b5c 100644 --- a/src/OPENMP/pair_adp_omp.h +++ b/src/OPENMP/pair_adp_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_agni_omp.cpp b/src/OPENMP/pair_agni_omp.cpp index 4719d7e4a4..9d025a1b0a 100644 --- a/src/OPENMP/pair_agni_omp.cpp +++ b/src/OPENMP/pair_agni_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_agni_omp.h b/src/OPENMP/pair_agni_omp.h index 9288b982cf..a9fcf13890 100644 --- a/src/OPENMP/pair_agni_omp.h +++ b/src/OPENMP/pair_agni_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_airebo_morse_omp.cpp b/src/OPENMP/pair_airebo_morse_omp.cpp index 965f895add..03468a629f 100644 --- a/src/OPENMP/pair_airebo_morse_omp.cpp +++ b/src/OPENMP/pair_airebo_morse_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_airebo_morse_omp.h b/src/OPENMP/pair_airebo_morse_omp.h index b7212b1b1c..dae7723b8a 100644 --- a/src/OPENMP/pair_airebo_morse_omp.h +++ b/src/OPENMP/pair_airebo_morse_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp index 6e7491787a..f5cd8ffd9d 100644 --- a/src/OPENMP/pair_airebo_omp.cpp +++ b/src/OPENMP/pair_airebo_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_airebo_omp.h b/src/OPENMP/pair_airebo_omp.h index 5f94c6d13a..2e821940cf 100644 --- a/src/OPENMP/pair_airebo_omp.h +++ b/src/OPENMP/pair_airebo_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_beck_omp.cpp b/src/OPENMP/pair_beck_omp.cpp index dae9decc0e..107c348c4c 100644 --- a/src/OPENMP/pair_beck_omp.cpp +++ b/src/OPENMP/pair_beck_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_beck_omp.h b/src/OPENMP/pair_beck_omp.h index 55bf4db335..6855ad0db0 100644 --- a/src/OPENMP/pair_beck_omp.h +++ b/src/OPENMP/pair_beck_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_born_coul_long_omp.cpp b/src/OPENMP/pair_born_coul_long_omp.cpp index 9d52b6cc8c..0f51a3a5cc 100644 --- a/src/OPENMP/pair_born_coul_long_omp.cpp +++ b/src/OPENMP/pair_born_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_born_coul_long_omp.h b/src/OPENMP/pair_born_coul_long_omp.h index e61353cbcd..d320eb18e2 100644 --- a/src/OPENMP/pair_born_coul_long_omp.h +++ b/src/OPENMP/pair_born_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_born_coul_msm_omp.cpp b/src/OPENMP/pair_born_coul_msm_omp.cpp index ec6cb989c3..d168a2865f 100644 --- a/src/OPENMP/pair_born_coul_msm_omp.cpp +++ b/src/OPENMP/pair_born_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_born_coul_msm_omp.h b/src/OPENMP/pair_born_coul_msm_omp.h index 34f81b2eac..90bbbc4e35 100644 --- a/src/OPENMP/pair_born_coul_msm_omp.h +++ b/src/OPENMP/pair_born_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_born_coul_wolf_omp.cpp b/src/OPENMP/pair_born_coul_wolf_omp.cpp index af6771fd9c..1f57a8578f 100644 --- a/src/OPENMP/pair_born_coul_wolf_omp.cpp +++ b/src/OPENMP/pair_born_coul_wolf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_born_coul_wolf_omp.h b/src/OPENMP/pair_born_coul_wolf_omp.h index afcfe41fe6..6c7c183edb 100644 --- a/src/OPENMP/pair_born_coul_wolf_omp.h +++ b/src/OPENMP/pair_born_coul_wolf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_born_omp.cpp b/src/OPENMP/pair_born_omp.cpp index 673136b00b..8a449cb656 100644 --- a/src/OPENMP/pair_born_omp.cpp +++ b/src/OPENMP/pair_born_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_born_omp.h b/src/OPENMP/pair_born_omp.h index dfa262f300..d49f355cab 100644 --- a/src/OPENMP/pair_born_omp.h +++ b/src/OPENMP/pair_born_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_brownian_omp.cpp b/src/OPENMP/pair_brownian_omp.cpp index b34b854d74..de095bb063 100644 --- a/src/OPENMP/pair_brownian_omp.cpp +++ b/src/OPENMP/pair_brownian_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_brownian_omp.h b/src/OPENMP/pair_brownian_omp.h index 53abf600a4..b0b452dff8 100644 --- a/src/OPENMP/pair_brownian_omp.h +++ b/src/OPENMP/pair_brownian_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_brownian_poly_omp.cpp b/src/OPENMP/pair_brownian_poly_omp.cpp index 1ccd753fbe..2d28c47a1d 100644 --- a/src/OPENMP/pair_brownian_poly_omp.cpp +++ b/src/OPENMP/pair_brownian_poly_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_brownian_poly_omp.h b/src/OPENMP/pair_brownian_poly_omp.h index 9ff184fb78..adf1419ae3 100644 --- a/src/OPENMP/pair_brownian_poly_omp.h +++ b/src/OPENMP/pair_brownian_poly_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_coul_cut_omp.cpp b/src/OPENMP/pair_buck_coul_cut_omp.cpp index 4f086932db..18d2a20c76 100644 --- a/src/OPENMP/pair_buck_coul_cut_omp.cpp +++ b/src/OPENMP/pair_buck_coul_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_buck_coul_cut_omp.h b/src/OPENMP/pair_buck_coul_cut_omp.h index 5e714853d8..ee454cfc72 100644 --- a/src/OPENMP/pair_buck_coul_cut_omp.h +++ b/src/OPENMP/pair_buck_coul_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_coul_long_omp.cpp b/src/OPENMP/pair_buck_coul_long_omp.cpp index 0b4f26bf52..da4b0bb5b0 100644 --- a/src/OPENMP/pair_buck_coul_long_omp.cpp +++ b/src/OPENMP/pair_buck_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_buck_coul_long_omp.h b/src/OPENMP/pair_buck_coul_long_omp.h index 2bca674344..aba5902ea0 100644 --- a/src/OPENMP/pair_buck_coul_long_omp.h +++ b/src/OPENMP/pair_buck_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_coul_msm_omp.cpp b/src/OPENMP/pair_buck_coul_msm_omp.cpp index e859a0e284..b4ecaf7663 100644 --- a/src/OPENMP/pair_buck_coul_msm_omp.cpp +++ b/src/OPENMP/pair_buck_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_buck_coul_msm_omp.h b/src/OPENMP/pair_buck_coul_msm_omp.h index a04f7a3f95..75b33b72fe 100644 --- a/src/OPENMP/pair_buck_coul_msm_omp.h +++ b/src/OPENMP/pair_buck_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_long_coul_long_omp.cpp b/src/OPENMP/pair_buck_long_coul_long_omp.cpp index 372c993a8d..bb1bdd9f2a 100644 --- a/src/OPENMP/pair_buck_long_coul_long_omp.cpp +++ b/src/OPENMP/pair_buck_long_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_long_coul_long_omp.h b/src/OPENMP/pair_buck_long_coul_long_omp.h index 98425350ad..ecbc913f8d 100644 --- a/src/OPENMP/pair_buck_long_coul_long_omp.h +++ b/src/OPENMP/pair_buck_long_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_buck_omp.cpp b/src/OPENMP/pair_buck_omp.cpp index 285e2fadde..2426d5c872 100644 --- a/src/OPENMP/pair_buck_omp.cpp +++ b/src/OPENMP/pair_buck_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_buck_omp.h b/src/OPENMP/pair_buck_omp.h index bea2608044..07ab0522ac 100644 --- a/src/OPENMP/pair_buck_omp.h +++ b/src/OPENMP/pair_buck_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_colloid_omp.cpp b/src/OPENMP/pair_colloid_omp.cpp index 64a7d06322..b6ec22dd51 100644 --- a/src/OPENMP/pair_colloid_omp.cpp +++ b/src/OPENMP/pair_colloid_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_colloid_omp.h b/src/OPENMP/pair_colloid_omp.h index f433c57723..618bdf2734 100644 --- a/src/OPENMP/pair_colloid_omp.h +++ b/src/OPENMP/pair_colloid_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_comb_omp.cpp b/src/OPENMP/pair_comb_omp.cpp index b3306d678c..aceff6e111 100644 --- a/src/OPENMP/pair_comb_omp.cpp +++ b/src/OPENMP/pair_comb_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_comb_omp.h b/src/OPENMP/pair_comb_omp.h index 0eedff3b5f..d15c84b745 100644 --- a/src/OPENMP/pair_comb_omp.h +++ b/src/OPENMP/pair_comb_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_coul_cut_global_omp.cpp b/src/OPENMP/pair_coul_cut_global_omp.cpp index 7305f9c025..c4236295a1 100644 --- a/src/OPENMP/pair_coul_cut_global_omp.cpp +++ b/src/OPENMP/pair_coul_cut_global_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_cut_global_omp.h b/src/OPENMP/pair_coul_cut_global_omp.h index f71d6afe21..7befef833e 100644 --- a/src/OPENMP/pair_coul_cut_global_omp.h +++ b/src/OPENMP/pair_coul_cut_global_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_cut_omp.cpp b/src/OPENMP/pair_coul_cut_omp.cpp index 884fe532be..a406695375 100644 --- a/src/OPENMP/pair_coul_cut_omp.cpp +++ b/src/OPENMP/pair_coul_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_cut_omp.h b/src/OPENMP/pair_coul_cut_omp.h index 218ff4cfc2..9b89265186 100644 --- a/src/OPENMP/pair_coul_cut_omp.h +++ b/src/OPENMP/pair_coul_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_cut_soft_omp.cpp b/src/OPENMP/pair_coul_cut_soft_omp.cpp index 6b16d71442..47dc63fb08 100644 --- a/src/OPENMP/pair_coul_cut_soft_omp.cpp +++ b/src/OPENMP/pair_coul_cut_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_cut_soft_omp.h b/src/OPENMP/pair_coul_cut_soft_omp.h index b2ecc64b80..0f652fcdc5 100644 --- a/src/OPENMP/pair_coul_cut_soft_omp.h +++ b/src/OPENMP/pair_coul_cut_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_debye_omp.cpp b/src/OPENMP/pair_coul_debye_omp.cpp index 622a84da95..7e609a12ab 100644 --- a/src/OPENMP/pair_coul_debye_omp.cpp +++ b/src/OPENMP/pair_coul_debye_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_debye_omp.h b/src/OPENMP/pair_coul_debye_omp.h index e1b67a7d26..bca15e01cd 100644 --- a/src/OPENMP/pair_coul_debye_omp.h +++ b/src/OPENMP/pair_coul_debye_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_diel_omp.cpp b/src/OPENMP/pair_coul_diel_omp.cpp index 4de5b69f7e..36de394a2a 100644 --- a/src/OPENMP/pair_coul_diel_omp.cpp +++ b/src/OPENMP/pair_coul_diel_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_diel_omp.h b/src/OPENMP/pair_coul_diel_omp.h index 4c7c386e86..dd91715e6b 100644 --- a/src/OPENMP/pair_coul_diel_omp.h +++ b/src/OPENMP/pair_coul_diel_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_dsf_omp.cpp b/src/OPENMP/pair_coul_dsf_omp.cpp index e36c12172f..4609288d24 100644 --- a/src/OPENMP/pair_coul_dsf_omp.cpp +++ b/src/OPENMP/pair_coul_dsf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_dsf_omp.h b/src/OPENMP/pair_coul_dsf_omp.h index d0aa45c11c..47f8071d61 100644 --- a/src/OPENMP/pair_coul_dsf_omp.h +++ b/src/OPENMP/pair_coul_dsf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_long_omp.cpp b/src/OPENMP/pair_coul_long_omp.cpp index a54dc8c966..b8c7423e76 100644 --- a/src/OPENMP/pair_coul_long_omp.cpp +++ b/src/OPENMP/pair_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_long_omp.h b/src/OPENMP/pair_coul_long_omp.h index cbe876f3d4..55c6acf559 100644 --- a/src/OPENMP/pair_coul_long_omp.h +++ b/src/OPENMP/pair_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_long_soft_omp.cpp b/src/OPENMP/pair_coul_long_soft_omp.cpp index b7d9cfc2fa..3670a219b6 100644 --- a/src/OPENMP/pair_coul_long_soft_omp.cpp +++ b/src/OPENMP/pair_coul_long_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_long_soft_omp.h b/src/OPENMP/pair_coul_long_soft_omp.h index 6cee02c424..dd3671d7ef 100644 --- a/src/OPENMP/pair_coul_long_soft_omp.h +++ b/src/OPENMP/pair_coul_long_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_msm_omp.cpp b/src/OPENMP/pair_coul_msm_omp.cpp index bf18009117..b2327e1e9e 100644 --- a/src/OPENMP/pair_coul_msm_omp.cpp +++ b/src/OPENMP/pair_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_msm_omp.h b/src/OPENMP/pair_coul_msm_omp.h index 65ac5d320b..80c295af91 100644 --- a/src/OPENMP/pair_coul_msm_omp.h +++ b/src/OPENMP/pair_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_coul_wolf_omp.cpp b/src/OPENMP/pair_coul_wolf_omp.cpp index 520fe790b7..229e6b7991 100644 --- a/src/OPENMP/pair_coul_wolf_omp.cpp +++ b/src/OPENMP/pair_coul_wolf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_coul_wolf_omp.h b/src/OPENMP/pair_coul_wolf_omp.h index 47aadd7443..663745bf73 100644 --- a/src/OPENMP/pair_coul_wolf_omp.h +++ b/src/OPENMP/pair_coul_wolf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_dpd_omp.cpp b/src/OPENMP/pair_dpd_omp.cpp index 8d47a6d8b6..2babd4b24b 100644 --- a/src/OPENMP/pair_dpd_omp.cpp +++ b/src/OPENMP/pair_dpd_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_dpd_omp.h b/src/OPENMP/pair_dpd_omp.h index 4b004ad81e..85d0e6d527 100644 --- a/src/OPENMP/pair_dpd_omp.h +++ b/src/OPENMP/pair_dpd_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_dpd_tstat_omp.cpp b/src/OPENMP/pair_dpd_tstat_omp.cpp index 7909a1b8c1..ccd452ea9a 100644 --- a/src/OPENMP/pair_dpd_tstat_omp.cpp +++ b/src/OPENMP/pair_dpd_tstat_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_dpd_tstat_omp.h b/src/OPENMP/pair_dpd_tstat_omp.h index b9cbe902f7..6a658ace36 100644 --- a/src/OPENMP/pair_dpd_tstat_omp.h +++ b/src/OPENMP/pair_dpd_tstat_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp index 5425be8356..033640598e 100644 --- a/src/OPENMP/pair_eam_alloy_omp.cpp +++ b/src/OPENMP/pair_eam_alloy_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_eam_alloy_omp.h b/src/OPENMP/pair_eam_alloy_omp.h index 38e32ddedf..7ce3d08447 100644 --- a/src/OPENMP/pair_eam_alloy_omp.h +++ b/src/OPENMP/pair_eam_alloy_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp index 9c99345a3b..0ad43853dd 100644 --- a/src/OPENMP/pair_eam_fs_omp.cpp +++ b/src/OPENMP/pair_eam_fs_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_eam_fs_omp.h b/src/OPENMP/pair_eam_fs_omp.h index c68de71623..4f73f00b28 100644 --- a/src/OPENMP/pair_eam_fs_omp.h +++ b/src/OPENMP/pair_eam_fs_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_eam_omp.cpp b/src/OPENMP/pair_eam_omp.cpp index b3c963c3df..e99fbedbb7 100644 --- a/src/OPENMP/pair_eam_omp.cpp +++ b/src/OPENMP/pair_eam_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_eam_omp.h b/src/OPENMP/pair_eam_omp.h index 3401241808..1be24fc18a 100644 --- a/src/OPENMP/pair_eam_omp.h +++ b/src/OPENMP/pair_eam_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_edip_omp.cpp b/src/OPENMP/pair_edip_omp.cpp index 15619c277a..7c31f0db78 100644 --- a/src/OPENMP/pair_edip_omp.cpp +++ b/src/OPENMP/pair_edip_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_edip_omp.h b/src/OPENMP/pair_edip_omp.h index e9afe243ab..25c682e7a9 100644 --- a/src/OPENMP/pair_edip_omp.h +++ b/src/OPENMP/pair_edip_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_eim_omp.cpp b/src/OPENMP/pair_eim_omp.cpp index aa6d2532f5..3e2fc39730 100644 --- a/src/OPENMP/pair_eim_omp.cpp +++ b/src/OPENMP/pair_eim_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_eim_omp.h b/src/OPENMP/pair_eim_omp.h index 708c15243f..ab187ec222 100644 --- a/src/OPENMP/pair_eim_omp.h +++ b/src/OPENMP/pair_eim_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gauss_cut_omp.cpp b/src/OPENMP/pair_gauss_cut_omp.cpp index 2460d66334..f138c48ef9 100644 --- a/src/OPENMP/pair_gauss_cut_omp.cpp +++ b/src/OPENMP/pair_gauss_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gauss_cut_omp.h b/src/OPENMP/pair_gauss_cut_omp.h index 3ed1603222..7fd0bef317 100644 --- a/src/OPENMP/pair_gauss_cut_omp.h +++ b/src/OPENMP/pair_gauss_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gauss_omp.cpp b/src/OPENMP/pair_gauss_omp.cpp index 3cdbb360e7..12c197e768 100644 --- a/src/OPENMP/pair_gauss_omp.cpp +++ b/src/OPENMP/pair_gauss_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gauss_omp.h b/src/OPENMP/pair_gauss_omp.h index 4cda138e48..09f602fc9a 100644 --- a/src/OPENMP/pair_gauss_omp.h +++ b/src/OPENMP/pair_gauss_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gayberne_omp.cpp b/src/OPENMP/pair_gayberne_omp.cpp index e756e580a7..7d53140ef6 100644 --- a/src/OPENMP/pair_gayberne_omp.cpp +++ b/src/OPENMP/pair_gayberne_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gayberne_omp.h b/src/OPENMP/pair_gayberne_omp.h index 3038f0faf6..7356743903 100644 --- a/src/OPENMP/pair_gayberne_omp.h +++ b/src/OPENMP/pair_gayberne_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gran_hertz_history_omp.cpp b/src/OPENMP/pair_gran_hertz_history_omp.cpp index 66be06020f..99439bec88 100644 --- a/src/OPENMP/pair_gran_hertz_history_omp.cpp +++ b/src/OPENMP/pair_gran_hertz_history_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gran_hertz_history_omp.h b/src/OPENMP/pair_gran_hertz_history_omp.h index 393104d0d8..a03a4a892a 100644 --- a/src/OPENMP/pair_gran_hertz_history_omp.h +++ b/src/OPENMP/pair_gran_hertz_history_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gran_hooke_history_omp.cpp b/src/OPENMP/pair_gran_hooke_history_omp.cpp index 8dad7f463a..98987ed62f 100644 --- a/src/OPENMP/pair_gran_hooke_history_omp.cpp +++ b/src/OPENMP/pair_gran_hooke_history_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gran_hooke_history_omp.h b/src/OPENMP/pair_gran_hooke_history_omp.h index c07a847fab..c2650cfe1f 100644 --- a/src/OPENMP/pair_gran_hooke_history_omp.h +++ b/src/OPENMP/pair_gran_hooke_history_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_gran_hooke_omp.cpp b/src/OPENMP/pair_gran_hooke_omp.cpp index bfe91b63da..ac98610eca 100644 --- a/src/OPENMP/pair_gran_hooke_omp.cpp +++ b/src/OPENMP/pair_gran_hooke_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_gran_hooke_omp.h b/src/OPENMP/pair_gran_hooke_omp.h index 153290a780..fc66fa807f 100644 --- a/src/OPENMP/pair_gran_hooke_omp.h +++ b/src/OPENMP/pair_gran_hooke_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_harmonic_cut_omp.cpp b/src/OPENMP/pair_harmonic_cut_omp.cpp index d7540d7c11..530c9d8a40 100644 --- a/src/OPENMP/pair_harmonic_cut_omp.cpp +++ b/src/OPENMP/pair_harmonic_cut_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_harmonic_cut_omp.h b/src/OPENMP/pair_harmonic_cut_omp.h index 9e84e508c0..213ed7517d 100644 --- a/src/OPENMP/pair_harmonic_cut_omp.h +++ b/src/OPENMP/pair_harmonic_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp index 66f1a85c39..e7ba4d72c6 100644 --- a/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/OPENMP/pair_hbond_dreiding_lj_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_hbond_dreiding_lj_omp.h b/src/OPENMP/pair_hbond_dreiding_lj_omp.h index 7b51c071b9..792a9a6f8c 100644 --- a/src/OPENMP/pair_hbond_dreiding_lj_omp.h +++ b/src/OPENMP/pair_hbond_dreiding_lj_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp index f7cecda03a..99e2d2c5b1 100644 --- a/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/OPENMP/pair_hbond_dreiding_morse_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_hbond_dreiding_morse_omp.h b/src/OPENMP/pair_hbond_dreiding_morse_omp.h index c5ebd9bc47..016154b762 100644 --- a/src/OPENMP/pair_hbond_dreiding_morse_omp.h +++ b/src/OPENMP/pair_hbond_dreiding_morse_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj96_cut_omp.cpp b/src/OPENMP/pair_lj96_cut_omp.cpp index 7ffa4f6a97..f51ee48307 100644 --- a/src/OPENMP/pair_lj96_cut_omp.cpp +++ b/src/OPENMP/pair_lj96_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj96_cut_omp.h b/src/OPENMP/pair_lj96_cut_omp.h index 59c6606cdb..706b13be0a 100644 --- a/src/OPENMP/pair_lj96_cut_omp.h +++ b/src/OPENMP/pair_lj96_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 5addcd167a..38e76424ff 100644 --- a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h index d6c08e2e97..ae514fcc7e 100644 --- a/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/OPENMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp index 7a14e76ea2..6afae058ad 100644 --- a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h index f020cba462..bfbf1c259a 100644 --- a/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/OPENMP/pair_lj_charmm_coul_charmm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp index 64cfb69882..bee2f73443 100644 --- a/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_charmm_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_charmm_coul_long_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_omp.h index 5dae557380..c01a843660 100644 --- a/src/OPENMP/pair_lj_charmm_coul_long_omp.h +++ b/src/OPENMP/pair_lj_charmm_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp index 9e127120a9..0852b92db3 100644 --- a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h index d4087d4e4f..bab6a20b51 100644 --- a/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/OPENMP/pair_lj_charmm_coul_long_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp b/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp index 6bbb4040e3..ea953b7be6 100644 --- a/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_charmm_coul_msm_omp.h b/src/OPENMP/pair_lj_charmm_coul_msm_omp.h index 42acac59aa..6573df4b2f 100644 --- a/src/OPENMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/OPENMP/pair_lj_charmm_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp b/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp index e9086f27e3..e13bdbbdb5 100644 --- a/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/OPENMP/pair_lj_class2_coul_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_class2_coul_cut_omp.h b/src/OPENMP/pair_lj_class2_coul_cut_omp.h index 10d1574436..c0bfecc63a 100644 --- a/src/OPENMP/pair_lj_class2_coul_cut_omp.h +++ b/src/OPENMP/pair_lj_class2_coul_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_class2_coul_long_omp.cpp b/src/OPENMP/pair_lj_class2_coul_long_omp.cpp index eaa6ac4366..0791cce8f3 100644 --- a/src/OPENMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_class2_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_class2_coul_long_omp.h b/src/OPENMP/pair_lj_class2_coul_long_omp.h index a6e297aea6..a0fbf1ca16 100644 --- a/src/OPENMP/pair_lj_class2_coul_long_omp.h +++ b/src/OPENMP/pair_lj_class2_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_class2_omp.cpp b/src/OPENMP/pair_lj_class2_omp.cpp index 4cc9801357..0f269fb1f6 100644 --- a/src/OPENMP/pair_lj_class2_omp.cpp +++ b/src/OPENMP/pair_lj_class2_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_class2_omp.h b/src/OPENMP/pair_lj_class2_omp.h index e9864c5985..95c68b9a4d 100644 --- a/src/OPENMP/pair_lj_class2_omp.h +++ b/src/OPENMP/pair_lj_class2_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cubic_omp.cpp b/src/OPENMP/pair_lj_cubic_omp.cpp index d89e6cb711..907a514de1 100644 --- a/src/OPENMP/pair_lj_cubic_omp.cpp +++ b/src/OPENMP/pair_lj_cubic_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cubic_omp.h b/src/OPENMP/pair_lj_cubic_omp.h index a01c6ce5f1..10168e3010 100644 --- a/src/OPENMP/pair_lj_cubic_omp.h +++ b/src/OPENMP/pair_lj_cubic_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp index 8cf535469e..d312914ef1 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h index e663d81440..24ba2e9b42 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -32,8 +32,7 @@ class PairLJCutCoulCutDielectricOMP : public PairLJCutCoulCutDielectric, public void compute(int, int) override; protected: - template - void eval(int ifrom, int ito, ThrData *const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; } // namespace LAMMPS_NS diff --git a/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp index 0df235b626..939b840697 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_cut_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_omp.h index 2b2af00741..eac0ce53eb 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp index b1afa96bf5..cc90837509 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h index 8482937910..2cd32ee994 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_cut_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp index d26d3ca7c3..ef754decfc 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h index 9aa8bb8291..e4e64aa62b 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -32,8 +32,7 @@ class PairLJCutCoulDebyeDielectricOMP : public PairLJCutCoulDebyeDielectric, pub void compute(int, int) override; protected: - template - void eval(int ifrom, int ito, ThrData *const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; } // namespace LAMMPS_NS diff --git a/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp index 7797d938b7..9c8bf29d6e 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_debye_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_debye_omp.h b/src/OPENMP/pair_lj_cut_coul_debye_omp.h index fdaf692bae..d46781f9e6 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_debye_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp index e305c1caf9..f82dfa8d33 100644 --- a/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_dsf_omp.h b/src/OPENMP/pair_lj_cut_coul_dsf_omp.h index c7d5baf921..5ba538255d 100644 --- a/src/OPENMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_dsf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp index 86997c5670..c311a76ef7 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h index 1c928a4244..361eda6a13 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,8 +33,7 @@ class PairLJCutCoulLongDielectricOMP : public PairLJCutCoulLongDielectric, publi void compute(int, int) override; protected: - template - void eval(int ifrom, int ito, ThrData *const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; } // namespace LAMMPS_NS diff --git a/src/OPENMP/pair_lj_cut_coul_long_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_omp.cpp index af551017b2..49ad3a508c 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_long_omp.h b/src/OPENMP/pair_lj_cut_coul_long_omp.h index ca7c30dede..3c900e5bb6 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp index 3ceb40b262..c8f3635b4f 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h index 00c6b031a4..7da647cca6 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_long_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp b/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp index d573a349c1..dcf2696b9f 100644 --- a/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_msm_omp.h b/src/OPENMP/pair_lj_cut_coul_msm_omp.h index fa07edc79e..3088684fee 100644 --- a/src/OPENMP/pair_lj_cut_coul_msm_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp index 55c2bc6c11..4d21cb3d4c 100644 --- a/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_wolf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_coul_wolf_omp.h b/src/OPENMP/pair_lj_cut_coul_wolf_omp.h index b0fd2b3258..72dbeef5b9 100644 --- a/src/OPENMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/OPENMP/pair_lj_cut_coul_wolf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp b/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp index 1cecb1c7c4..4c2b5ef297 100644 --- a/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_dipole_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_dipole_cut_omp.h b/src/OPENMP/pair_lj_cut_dipole_cut_omp.h index 117b17a0ac..44e7609271 100644 --- a/src/OPENMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/OPENMP/pair_lj_cut_dipole_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_omp.cpp b/src/OPENMP/pair_lj_cut_omp.cpp index 96ecd959e2..654b91b7ba 100644 --- a/src/OPENMP/pair_lj_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_omp.h b/src/OPENMP/pair_lj_cut_omp.h index 604b5f2c81..554db4ebde 100644 --- a/src/OPENMP/pair_lj_cut_omp.h +++ b/src/OPENMP/pair_lj_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_soft_omp.cpp b/src/OPENMP/pair_lj_cut_soft_omp.cpp index c9b1a4bc42..c3470c288c 100644 --- a/src/OPENMP/pair_lj_cut_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_soft_omp.h b/src/OPENMP/pair_lj_cut_soft_omp.h index 70a72f8986..e6222e708d 100644 --- a/src/OPENMP/pair_lj_cut_soft_omp.h +++ b/src/OPENMP/pair_lj_cut_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_thole_long_omp.cpp b/src/OPENMP/pair_lj_cut_thole_long_omp.cpp index 1034e8e0e5..1ad97a4416 100644 --- a/src/OPENMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/OPENMP/pair_lj_cut_thole_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_thole_long_omp.h b/src/OPENMP/pair_lj_cut_thole_long_omp.h index 4ef1321eeb..d842f0bae6 100644 --- a/src/OPENMP/pair_lj_cut_thole_long_omp.h +++ b/src/OPENMP/pair_lj_cut_thole_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp index be6f77f7f5..04e94ded0e 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h index 2516413af3..0667f4884f 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp index b6948f0c8b..b346154df0 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_omp.h index 54e93a4791..c7fae14215 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp index 49e76992f7..c19828bf04 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h index 0ea785b067..406e961b23 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_expand_omp.cpp b/src/OPENMP/pair_lj_expand_omp.cpp index 35d23aadc4..3fd6e7ea7c 100644 --- a/src/OPENMP/pair_lj_expand_omp.cpp +++ b/src/OPENMP/pair_lj_expand_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_expand_omp.h b/src/OPENMP/pair_lj_expand_omp.h index ddfc09b789..2e3e47fe78 100644 --- a/src/OPENMP/pair_lj_expand_omp.h +++ b/src/OPENMP/pair_lj_expand_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp index 096f60b1ec..d0c533dc99 100644 --- a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h index 7ee77daf77..d4be49d222 100644 --- a/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/OPENMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_gromacs_omp.cpp b/src/OPENMP/pair_lj_gromacs_omp.cpp index f450d83705..2d26330be2 100644 --- a/src/OPENMP/pair_lj_gromacs_omp.cpp +++ b/src/OPENMP/pair_lj_gromacs_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_gromacs_omp.h b/src/OPENMP/pair_lj_gromacs_omp.h index 54e837864c..69650c1402 100644 --- a/src/OPENMP/pair_lj_gromacs_omp.h +++ b/src/OPENMP/pair_lj_gromacs_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_long_coul_long_omp.cpp b/src/OPENMP/pair_lj_long_coul_long_omp.cpp index e0707a87e0..e1f9e5fea4 100644 --- a/src/OPENMP/pair_lj_long_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_long_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_long_coul_long_omp.h b/src/OPENMP/pair_lj_long_coul_long_omp.h index 24b38ceeb6..fa1dcfa6ac 100644 --- a/src/OPENMP/pair_lj_long_coul_long_omp.h +++ b/src/OPENMP/pair_lj_long_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp index b0fdf3a393..b452960386 100644 --- a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.h b/src/OPENMP/pair_lj_long_tip4p_long_omp.h index dae649ff6a..624afbc38b 100644 --- a/src/OPENMP/pair_lj_long_tip4p_long_omp.h +++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_relres_omp.cpp b/src/OPENMP/pair_lj_relres_omp.cpp index 159b22bbb1..64384a4c41 100644 --- a/src/OPENMP/pair_lj_relres_omp.cpp +++ b/src/OPENMP/pair_lj_relres_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_relres_omp.h b/src/OPENMP/pair_lj_relres_omp.h index 9a4a587e14..290bb11bba 100644 --- a/src/OPENMP/pair_lj_relres_omp.h +++ b/src/OPENMP/pair_lj_relres_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp b/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp index 36ac61a14c..c01782b3c7 100644 --- a/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/OPENMP/pair_lj_sf_dipole_sf_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_sf_dipole_sf_omp.h b/src/OPENMP/pair_lj_sf_dipole_sf_omp.h index 6f85cbd6ee..7edee62e9d 100644 --- a/src/OPENMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/OPENMP/pair_lj_sf_dipole_sf_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_smooth_linear_omp.cpp b/src/OPENMP/pair_lj_smooth_linear_omp.cpp index 49768a8641..1f43e22a32 100644 --- a/src/OPENMP/pair_lj_smooth_linear_omp.cpp +++ b/src/OPENMP/pair_lj_smooth_linear_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_smooth_linear_omp.h b/src/OPENMP/pair_lj_smooth_linear_omp.h index b0ed2d6a12..0a6d18deb7 100644 --- a/src/OPENMP/pair_lj_smooth_linear_omp.h +++ b/src/OPENMP/pair_lj_smooth_linear_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_smooth_omp.cpp b/src/OPENMP/pair_lj_smooth_omp.cpp index f142fb7930..052525573b 100644 --- a/src/OPENMP/pair_lj_smooth_omp.cpp +++ b/src/OPENMP/pair_lj_smooth_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_smooth_omp.h b/src/OPENMP/pair_lj_smooth_omp.h index de8601b79c..66faa2cebd 100644 --- a/src/OPENMP/pair_lj_smooth_omp.h +++ b/src/OPENMP/pair_lj_smooth_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_spica_coul_long_omp.cpp b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp index a0c90d872c..41a35c1faf 100644 --- a/src/OPENMP/pair_lj_spica_coul_long_omp.cpp +++ b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_spica_coul_long_omp.h b/src/OPENMP/pair_lj_spica_coul_long_omp.h index 0cc7c588cd..e7057c3b85 100644 --- a/src/OPENMP/pair_lj_spica_coul_long_omp.h +++ b/src/OPENMP/pair_lj_spica_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp index b353361abe..1267705a31 100644 --- a/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp +++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_spica_coul_msm_omp.h b/src/OPENMP/pair_lj_spica_coul_msm_omp.h index b84bf35db8..fde6183b4d 100644 --- a/src/OPENMP/pair_lj_spica_coul_msm_omp.h +++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lj_spica_omp.cpp b/src/OPENMP/pair_lj_spica_omp.cpp index 054c5b7d44..7b9502673b 100644 --- a/src/OPENMP/pair_lj_spica_omp.cpp +++ b/src/OPENMP/pair_lj_spica_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lj_spica_omp.h b/src/OPENMP/pair_lj_spica_omp.h index 34a5b357dd..149024abb1 100644 --- a/src/OPENMP/pair_lj_spica_omp.h +++ b/src/OPENMP/pair_lj_spica_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lubricate_omp.cpp b/src/OPENMP/pair_lubricate_omp.cpp index 2bab66e5ab..260fcdfdc7 100644 --- a/src/OPENMP/pair_lubricate_omp.cpp +++ b/src/OPENMP/pair_lubricate_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lubricate_omp.h b/src/OPENMP/pair_lubricate_omp.h index 4c5d25f67d..0aac79ab63 100644 --- a/src/OPENMP/pair_lubricate_omp.h +++ b/src/OPENMP/pair_lubricate_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_lubricate_poly_omp.cpp b/src/OPENMP/pair_lubricate_poly_omp.cpp index 55f63f92e5..b4c2380532 100644 --- a/src/OPENMP/pair_lubricate_poly_omp.cpp +++ b/src/OPENMP/pair_lubricate_poly_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_lubricate_poly_omp.h b/src/OPENMP/pair_lubricate_poly_omp.h index d88a0f5630..ce01c8f5f4 100644 --- a/src/OPENMP/pair_lubricate_poly_omp.h +++ b/src/OPENMP/pair_lubricate_poly_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_meam_spline_omp.cpp b/src/OPENMP/pair_meam_spline_omp.cpp index d704b9c19c..5f26b58dd4 100644 --- a/src/OPENMP/pair_meam_spline_omp.cpp +++ b/src/OPENMP/pair_meam_spline_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_meam_spline_omp.h b/src/OPENMP/pair_meam_spline_omp.h index 5e7dc49f67..030447012b 100644 --- a/src/OPENMP/pair_meam_spline_omp.h +++ b/src/OPENMP/pair_meam_spline_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_morse_omp.cpp b/src/OPENMP/pair_morse_omp.cpp index 76026e7598..80e2806f34 100644 --- a/src/OPENMP/pair_morse_omp.cpp +++ b/src/OPENMP/pair_morse_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_morse_omp.h b/src/OPENMP/pair_morse_omp.h index a781ed327b..39e921a9ae 100644 --- a/src/OPENMP/pair_morse_omp.h +++ b/src/OPENMP/pair_morse_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_morse_smooth_linear_omp.cpp b/src/OPENMP/pair_morse_smooth_linear_omp.cpp index 448a094993..9ebd5ef3e4 100644 --- a/src/OPENMP/pair_morse_smooth_linear_omp.cpp +++ b/src/OPENMP/pair_morse_smooth_linear_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_morse_smooth_linear_omp.h b/src/OPENMP/pair_morse_smooth_linear_omp.h index 40aa62ee9e..bc8ec3ba83 100644 --- a/src/OPENMP/pair_morse_smooth_linear_omp.h +++ b/src/OPENMP/pair_morse_smooth_linear_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp b/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp index 0dc2d7f094..4bff792ac1 100644 --- a/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/OPENMP/pair_nm_cut_coul_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_nm_cut_coul_cut_omp.h b/src/OPENMP/pair_nm_cut_coul_cut_omp.h index 7a07dfda0d..615066a0c3 100644 --- a/src/OPENMP/pair_nm_cut_coul_cut_omp.h +++ b/src/OPENMP/pair_nm_cut_coul_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_nm_cut_coul_long_omp.cpp b/src/OPENMP/pair_nm_cut_coul_long_omp.cpp index 9f09258ce8..6694a1237b 100644 --- a/src/OPENMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/OPENMP/pair_nm_cut_coul_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_nm_cut_coul_long_omp.h b/src/OPENMP/pair_nm_cut_coul_long_omp.h index 0d59763ee5..b873560c4e 100644 --- a/src/OPENMP/pair_nm_cut_coul_long_omp.h +++ b/src/OPENMP/pair_nm_cut_coul_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_nm_cut_omp.cpp b/src/OPENMP/pair_nm_cut_omp.cpp index 6fe77934f1..da35f59a92 100644 --- a/src/OPENMP/pair_nm_cut_omp.cpp +++ b/src/OPENMP/pair_nm_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_nm_cut_omp.h b/src/OPENMP/pair_nm_cut_omp.h index f9c93489c8..2f2c12589a 100644 --- a/src/OPENMP/pair_nm_cut_omp.h +++ b/src/OPENMP/pair_nm_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_peri_lps_omp.cpp b/src/OPENMP/pair_peri_lps_omp.cpp index 2b299a5dd3..c34f3ac236 100644 --- a/src/OPENMP/pair_peri_lps_omp.cpp +++ b/src/OPENMP/pair_peri_lps_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_peri_lps_omp.h b/src/OPENMP/pair_peri_lps_omp.h index 5a2e32256c..65ff1d55f8 100644 --- a/src/OPENMP/pair_peri_lps_omp.h +++ b/src/OPENMP/pair_peri_lps_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_peri_pmb_omp.cpp b/src/OPENMP/pair_peri_pmb_omp.cpp index 25f36f2d22..0b903272fa 100644 --- a/src/OPENMP/pair_peri_pmb_omp.cpp +++ b/src/OPENMP/pair_peri_pmb_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_peri_pmb_omp.h b/src/OPENMP/pair_peri_pmb_omp.h index 4e48a30b5b..ea525d2206 100644 --- a/src/OPENMP/pair_peri_pmb_omp.h +++ b/src/OPENMP/pair_peri_pmb_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp index c860514f6e..7ac46b6078 100644 --- a/src/OPENMP/pair_reaxff_omp.cpp +++ b/src/OPENMP/pair_reaxff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_reaxff_omp.h b/src/OPENMP/pair_reaxff_omp.h index e8497d8321..9ae63a2e3b 100644 --- a/src/OPENMP/pair_reaxff_omp.h +++ b/src/OPENMP/pair_reaxff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_rebo_omp.cpp b/src/OPENMP/pair_rebo_omp.cpp index b3f964f0f1..cb43d193cd 100644 --- a/src/OPENMP/pair_rebo_omp.cpp +++ b/src/OPENMP/pair_rebo_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_rebo_omp.h b/src/OPENMP/pair_rebo_omp.h index 55cfcfa647..561417b916 100644 --- a/src/OPENMP/pair_rebo_omp.h +++ b/src/OPENMP/pair_rebo_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_resquared_omp.cpp b/src/OPENMP/pair_resquared_omp.cpp index a02427f09f..edc54f7bbc 100644 --- a/src/OPENMP/pair_resquared_omp.cpp +++ b/src/OPENMP/pair_resquared_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_resquared_omp.h b/src/OPENMP/pair_resquared_omp.h index 515e3dc8ec..7aa13b0684 100644 --- a/src/OPENMP/pair_resquared_omp.h +++ b/src/OPENMP/pair_resquared_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_soft_omp.cpp b/src/OPENMP/pair_soft_omp.cpp index 277810a60e..0be8c80dcf 100644 --- a/src/OPENMP/pair_soft_omp.cpp +++ b/src/OPENMP/pair_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_soft_omp.h b/src/OPENMP/pair_soft_omp.h index d8a4d885f2..5dc9d483f7 100644 --- a/src/OPENMP/pair_soft_omp.h +++ b/src/OPENMP/pair_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_sw_mod_omp.cpp b/src/OPENMP/pair_sw_mod_omp.cpp index d87abc1d2c..3a620a16ae 100644 --- a/src/OPENMP/pair_sw_mod_omp.cpp +++ b/src/OPENMP/pair_sw_mod_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_sw_mod_omp.h b/src/OPENMP/pair_sw_mod_omp.h index 1b7fd31ee9..1c5a1465a9 100644 --- a/src/OPENMP/pair_sw_mod_omp.h +++ b/src/OPENMP/pair_sw_mod_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp index 4f579a9e90..ede5b1a5ea 100644 --- a/src/OPENMP/pair_sw_omp.cpp +++ b/src/OPENMP/pair_sw_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_sw_omp.h b/src/OPENMP/pair_sw_omp.h index 84c35ae0e3..a841189e09 100644 --- a/src/OPENMP/pair_sw_omp.h +++ b/src/OPENMP/pair_sw_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_table_omp.cpp b/src/OPENMP/pair_table_omp.cpp index d60dfb58f1..ca58e9e4d6 100644 --- a/src/OPENMP/pair_table_omp.cpp +++ b/src/OPENMP/pair_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_table_omp.h b/src/OPENMP/pair_table_omp.h index 8ccb8d7e87..5ab519a4a8 100644 --- a/src/OPENMP/pair_table_omp.h +++ b/src/OPENMP/pair_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_tersoff_mod_c_omp.cpp b/src/OPENMP/pair_tersoff_mod_c_omp.cpp index bfd55f3b0e..38b18f78b5 100644 --- a/src/OPENMP/pair_tersoff_mod_c_omp.cpp +++ b/src/OPENMP/pair_tersoff_mod_c_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tersoff_mod_c_omp.h b/src/OPENMP/pair_tersoff_mod_c_omp.h index c50d74b67a..0a0637e5b0 100644 --- a/src/OPENMP/pair_tersoff_mod_c_omp.h +++ b/src/OPENMP/pair_tersoff_mod_c_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_tersoff_mod_omp.cpp b/src/OPENMP/pair_tersoff_mod_omp.cpp index d7c64002c5..ae7b0b5f0e 100644 --- a/src/OPENMP/pair_tersoff_mod_omp.cpp +++ b/src/OPENMP/pair_tersoff_mod_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tersoff_mod_omp.h b/src/OPENMP/pair_tersoff_mod_omp.h index fd90a1bb57..23bf8a5b38 100644 --- a/src/OPENMP/pair_tersoff_mod_omp.h +++ b/src/OPENMP/pair_tersoff_mod_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_tersoff_omp.cpp b/src/OPENMP/pair_tersoff_omp.cpp index 50c002a01b..32987ba83a 100644 --- a/src/OPENMP/pair_tersoff_omp.cpp +++ b/src/OPENMP/pair_tersoff_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tersoff_omp.h b/src/OPENMP/pair_tersoff_omp.h index 22d7ea7597..95c0d27362 100644 --- a/src/OPENMP/pair_tersoff_omp.h +++ b/src/OPENMP/pair_tersoff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_tersoff_table_omp.cpp b/src/OPENMP/pair_tersoff_table_omp.cpp index 010a3f5610..5c44aa3329 100644 --- a/src/OPENMP/pair_tersoff_table_omp.cpp +++ b/src/OPENMP/pair_tersoff_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tersoff_table_omp.h b/src/OPENMP/pair_tersoff_table_omp.h index 1426334ee0..0c66403390 100644 --- a/src/OPENMP/pair_tersoff_table_omp.h +++ b/src/OPENMP/pair_tersoff_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_tersoff_zbl_omp.cpp b/src/OPENMP/pair_tersoff_zbl_omp.cpp index 4b3034a204..cefa89665a 100644 --- a/src/OPENMP/pair_tersoff_zbl_omp.cpp +++ b/src/OPENMP/pair_tersoff_zbl_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_tersoff_zbl_omp.h b/src/OPENMP/pair_tersoff_zbl_omp.h index cad15b2caa..57bf40a69d 100644 --- a/src/OPENMP/pair_tersoff_zbl_omp.h +++ b/src/OPENMP/pair_tersoff_zbl_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_tip4p_cut_omp.cpp b/src/OPENMP/pair_tip4p_cut_omp.cpp index 91d0063a01..497743daff 100644 --- a/src/OPENMP/pair_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_tip4p_cut_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tip4p_cut_omp.h b/src/OPENMP/pair_tip4p_cut_omp.h index 56cde26914..4f579598bf 100644 --- a/src/OPENMP/pair_tip4p_cut_omp.h +++ b/src/OPENMP/pair_tip4p_cut_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp index 21d4484e99..8c0648cc4a 100644 --- a/src/OPENMP/pair_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tip4p_long_omp.h b/src/OPENMP/pair_tip4p_long_omp.h index 37eaae6c25..d517052d97 100644 --- a/src/OPENMP/pair_tip4p_long_omp.h +++ b/src/OPENMP/pair_tip4p_long_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_tip4p_long_soft_omp.cpp index e2d8023d4b..4a7d6bdfe2 100644 --- a/src/OPENMP/pair_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_soft_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.h b/src/OPENMP/pair_tip4p_long_soft_omp.h index be2840484f..6fbbf4d2a6 100644 --- a/src/OPENMP/pair_tip4p_long_soft_omp.h +++ b/src/OPENMP/pair_tip4p_long_soft_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_ufm_omp.cpp b/src/OPENMP/pair_ufm_omp.cpp index aa7a7ed3ea..63113d3b7b 100644 --- a/src/OPENMP/pair_ufm_omp.cpp +++ b/src/OPENMP/pair_ufm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_ufm_omp.h b/src/OPENMP/pair_ufm_omp.h index 27f68613f2..35afe91f68 100644 --- a/src/OPENMP/pair_ufm_omp.h +++ b/src/OPENMP/pair_ufm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_vashishta_omp.cpp b/src/OPENMP/pair_vashishta_omp.cpp index e867e58a6d..1241ea310a 100644 --- a/src/OPENMP/pair_vashishta_omp.cpp +++ b/src/OPENMP/pair_vashishta_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_vashishta_omp.h b/src/OPENMP/pair_vashishta_omp.h index a161bc7c8b..cf4395cd7b 100644 --- a/src/OPENMP/pair_vashishta_omp.h +++ b/src/OPENMP/pair_vashishta_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_vashishta_table_omp.cpp b/src/OPENMP/pair_vashishta_table_omp.cpp index eb9e80b7a3..0ba9be8116 100644 --- a/src/OPENMP/pair_vashishta_table_omp.cpp +++ b/src/OPENMP/pair_vashishta_table_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_vashishta_table_omp.h b/src/OPENMP/pair_vashishta_table_omp.h index 2bc731a04a..448f67f9e6 100644 --- a/src/OPENMP/pair_vashishta_table_omp.h +++ b/src/OPENMP/pair_vashishta_table_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_yukawa_colloid_omp.cpp b/src/OPENMP/pair_yukawa_colloid_omp.cpp index f879eeddf9..01cbcb6dfc 100644 --- a/src/OPENMP/pair_yukawa_colloid_omp.cpp +++ b/src/OPENMP/pair_yukawa_colloid_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_yukawa_colloid_omp.h b/src/OPENMP/pair_yukawa_colloid_omp.h index 5dddc26eb9..dc780f1ec1 100644 --- a/src/OPENMP/pair_yukawa_colloid_omp.h +++ b/src/OPENMP/pair_yukawa_colloid_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_yukawa_omp.cpp b/src/OPENMP/pair_yukawa_omp.cpp index efaa42fb50..92640549d4 100644 --- a/src/OPENMP/pair_yukawa_omp.cpp +++ b/src/OPENMP/pair_yukawa_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_yukawa_omp.h b/src/OPENMP/pair_yukawa_omp.h index c905359fa3..45cedfe7c9 100644 --- a/src/OPENMP/pair_yukawa_omp.h +++ b/src/OPENMP/pair_yukawa_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pair_zbl_omp.cpp b/src/OPENMP/pair_zbl_omp.cpp index a1083e0658..5bf1b3000f 100644 --- a/src/OPENMP/pair_zbl_omp.cpp +++ b/src/OPENMP/pair_zbl_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org This software is distributed under the GNU General Public License. diff --git a/src/OPENMP/pair_zbl_omp.h b/src/OPENMP/pair_zbl_omp.h index 3b482a7f5d..9a74ac7e7c 100644 --- a/src/OPENMP/pair_zbl_omp.h +++ b/src/OPENMP/pair_zbl_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_cg_omp.cpp b/src/OPENMP/pppm_cg_omp.cpp index 5dd78770f5..4c751a16f7 100644 --- a/src/OPENMP/pppm_cg_omp.cpp +++ b/src/OPENMP/pppm_cg_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_cg_omp.h b/src/OPENMP/pppm_cg_omp.h index 6ecceed759..2576b41bd7 100644 --- a/src/OPENMP/pppm_cg_omp.h +++ b/src/OPENMP/pppm_cg_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_disp_omp.cpp b/src/OPENMP/pppm_disp_omp.cpp index e4937002a6..24bf2d9564 100644 --- a/src/OPENMP/pppm_disp_omp.cpp +++ b/src/OPENMP/pppm_disp_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_disp_omp.h b/src/OPENMP/pppm_disp_omp.h index 731cdbfcbd..bdc48f5c9f 100644 --- a/src/OPENMP/pppm_disp_omp.h +++ b/src/OPENMP/pppm_disp_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_disp_tip4p_omp.cpp b/src/OPENMP/pppm_disp_tip4p_omp.cpp index 56f3f14c2c..ab6342a047 100644 --- a/src/OPENMP/pppm_disp_tip4p_omp.cpp +++ b/src/OPENMP/pppm_disp_tip4p_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_disp_tip4p_omp.h b/src/OPENMP/pppm_disp_tip4p_omp.h index ec432e3122..44912fe7ca 100644 --- a/src/OPENMP/pppm_disp_tip4p_omp.h +++ b/src/OPENMP/pppm_disp_tip4p_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_omp.cpp b/src/OPENMP/pppm_omp.cpp index 221f0be836..86e65da101 100644 --- a/src/OPENMP/pppm_omp.cpp +++ b/src/OPENMP/pppm_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_omp.h b/src/OPENMP/pppm_omp.h index 8da1f26bfd..67f2366ce6 100644 --- a/src/OPENMP/pppm_omp.h +++ b/src/OPENMP/pppm_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_tip4p_omp.cpp b/src/OPENMP/pppm_tip4p_omp.cpp index b9902df398..66ce44b5ef 100644 --- a/src/OPENMP/pppm_tip4p_omp.cpp +++ b/src/OPENMP/pppm_tip4p_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/pppm_tip4p_omp.h b/src/OPENMP/pppm_tip4p_omp.h index 68662e5975..578f6312a6 100644 --- a/src/OPENMP/pppm_tip4p_omp.h +++ b/src/OPENMP/pppm_tip4p_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/reaxff_omp.h b/src/OPENMP/reaxff_omp.h index a8fda4d247..2166494762 100644 --- a/src/OPENMP/reaxff_omp.h +++ b/src/OPENMP/reaxff_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/respa_omp.cpp b/src/OPENMP/respa_omp.cpp index cecde2ff02..254b6671e7 100644 --- a/src/OPENMP/respa_omp.cpp +++ b/src/OPENMP/respa_omp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/respa_omp.h b/src/OPENMP/respa_omp.h index b6f256604f..14eaf3cc2b 100644 --- a/src/OPENMP/respa_omp.h +++ b/src/OPENMP/respa_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/thr_data.cpp b/src/OPENMP/thr_data.cpp index f85b2b685f..6d4747ef62 100644 --- a/src/OPENMP/thr_data.cpp +++ b/src/OPENMP/thr_data.cpp @@ -1,7 +1,7 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/thr_data.h b/src/OPENMP/thr_data.h index f054738b56..d5a290be99 100644 --- a/src/OPENMP/thr_data.h +++ b/src/OPENMP/thr_data.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index ed19f5a7a2..7bcb75130f 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -2,7 +2,7 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h index b1ecf93a88..b28c7c8049 100644 --- a/src/OPENMP/thr_omp.h +++ b/src/OPENMP/thr_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp index ce9b345e10..a78d597a9c 100644 --- a/src/OPT/pair_eam_alloy_opt.cpp +++ b/src/OPT/pair_eam_alloy_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index b83ddc235b..d5f4d7f465 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp index 3cc2f65f1d..13f7ca7cdf 100644 --- a/src/OPT/pair_eam_fs_opt.cpp +++ b/src/OPT/pair_eam_fs_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index 89cb54531c..e8d2c387d4 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 24ebdd8b4c..7c003b2dd1 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index 496439a3dc..419e57f132 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp index 953340ff5d..b93979b3f7 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp +++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h index f56c011e6a..0721014e00 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.h +++ b/src/OPT/pair_ilp_graphene_hbn_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp index 5b70caae5c..4a394ea5b8 100644 --- a/src/OPT/pair_ilp_tmd_opt.cpp +++ b/src/OPT/pair_ilp_tmd_opt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ilp_tmd_opt.h b/src/OPT/pair_ilp_tmd_opt.h index d39780fdfa..f6c999da3a 100644 --- a/src/OPT/pair_ilp_tmd_opt.h +++ b/src/OPT/pair_ilp_tmd_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp index bfc904b853..f5d38148a6 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp +++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index 0a652cfb93..dcae7413ad 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp index de6f562900..7ae43658d9 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.cpp +++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index e86f0fac05..c718979b03 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp index 9fbddd492a..1544949a0e 100644 --- a/src/OPT/pair_lj_cut_opt.cpp +++ b/src/OPT/pair_lj_cut_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index fb34efd99a..d27a8eea3d 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 9f02547d7e..5e484fd866 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 613aa28532..145096c3c5 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index 5b8a1009f1..a7aa232882 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index 2ffcff23db..9aa3c0c4cc 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp index 2c256073a2..54457fb95a 100644 --- a/src/OPT/pair_morse_opt.cpp +++ b/src/OPT/pair_morse_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index 6afb8da4f5..b992a09afa 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_saip_metal_opt.cpp b/src/OPT/pair_saip_metal_opt.cpp index 71275bf4df..d63294a5c4 100644 --- a/src/OPT/pair_saip_metal_opt.cpp +++ b/src/OPT/pair_saip_metal_opt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_saip_metal_opt.h b/src/OPT/pair_saip_metal_opt.h index 94ed6262d1..6be11573ee 100644 --- a/src/OPT/pair_saip_metal_opt.h +++ b/src/OPT/pair_saip_metal_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index 6809420f8a..b133e69ddd 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index 06fd07dd02..41fee7bc51 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp index a97123a33d..3e4c408e78 100644 --- a/src/ORIENT/fix_orient_bcc.cpp +++ b/src/ORIENT/fix_orient_bcc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_bcc.h b/src/ORIENT/fix_orient_bcc.h index ead626141f..7f08e60a7e 100644 --- a/src/ORIENT/fix_orient_bcc.h +++ b/src/ORIENT/fix_orient_bcc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp index b34ce8e33a..4efdacd090 100644 --- a/src/ORIENT/fix_orient_eco.cpp +++ b/src/ORIENT/fix_orient_eco.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratdir_veces - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_eco.h b/src/ORIENT/fix_orient_eco.h index ca9fa31d7d..ec6f537a6a 100644 --- a/src/ORIENT/fix_orient_eco.h +++ b/src/ORIENT/fix_orient_eco.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp index 57a6e5ffd8..5f0c62a5d6 100644 --- a/src/ORIENT/fix_orient_fcc.cpp +++ b/src/ORIENT/fix_orient_fcc.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ORIENT/fix_orient_fcc.h b/src/ORIENT/fix_orient_fcc.h index 5d50a8e300..428ac4aad4 100644 --- a/src/ORIENT/fix_orient_fcc.h +++ b/src/ORIENT/fix_orient_fcc.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 20eeef3042..f0cbd6eb04 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 8faaf0931e..e3072d127d 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp index 1e08e534c6..c41a34eabe 100644 --- a/src/PERI/compute_damage_atom.cpp +++ b/src/PERI/compute_damage_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index f51ed30782..7e34595026 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp index 9d44602756..a5dcf3f803 100644 --- a/src/PERI/compute_dilatation_atom.cpp +++ b/src/PERI/compute_dilatation_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index 50f4404b06..8ad185bb99 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp index 425f6379e0..95c64db481 100644 --- a/src/PERI/compute_plasticity_atom.cpp +++ b/src/PERI/compute_plasticity_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index 53abe86332..75cbb2275a 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 51b8adf741..71542b78c5 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index 348e6393cb..b6bd606212 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri.cpp b/src/PERI/pair_peri.cpp index f80de4c7b5..6606f36c6f 100644 --- a/src/PERI/pair_peri.cpp +++ b/src/PERI/pair_peri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri.h b/src/PERI/pair_peri.h index 14c93aa14a..8a9fbe8dcd 100644 --- a/src/PERI/pair_peri.h +++ b/src/PERI/pair_peri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 19d73b0aed..77d8c078c4 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index 260d1ceb97..60a6a8a3e6 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index e63125fe1a..2e11b8c76f 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 29e5f0fbfb..758e3234d2 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 8743600d6e..1bed10a877 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index f8756c2448..047bc3a5f0 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index a7df5f4659..7e43678919 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index 9210dcfdb5..2c6680f9e7 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PHONON/dynamical_matrix.cpp b/src/PHONON/dynamical_matrix.cpp index 8f667f51f2..8e4f8557a2 100644 --- a/src/PHONON/dynamical_matrix.cpp +++ b/src/PHONON/dynamical_matrix.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp index 3b4f182a16..b08f005d87 100644 --- a/src/PHONON/fix_phonon.cpp +++ b/src/PHONON/fix_phonon.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PHONON/fix_phonon.h b/src/PHONON/fix_phonon.h index 7c790c5efb..c1489e5bcb 100644 --- a/src/PHONON/fix_phonon.h +++ b/src/PHONON/fix_phonon.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PHONON/third_order.cpp b/src/PHONON/third_order.cpp index bbd6818b95..b7bba13c9f 100644 --- a/src/PHONON/third_order.cpp +++ b/src/PHONON/third_order.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index 1ca241d20a..6cb8c14b8a 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 8cfabc9ef2..4d8d6c29f8 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 85bf2df3bc..f06d5474f6 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PLUMED/fix_plumed.h b/src/PLUMED/fix_plumed.h index f4dce376b8..b1cdc9db46 100644 --- a/src/PLUMED/fix_plumed.h +++ b/src/PLUMED/fix_plumed.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index 312208f4d9..f289a939e6 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index c57832a7f3..99af171636 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp index 676144eb42..e66bc1a17d 100644 --- a/src/PTM/compute_ptm_atom.cpp +++ b/src/PTM/compute_ptm_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PTM/compute_ptm_atom.h b/src/PTM/compute_ptm_atom.h index 61101f6efa..94dab27009 100644 --- a/src/PTM/compute_ptm_atom.h +++ b/src/PTM/compute_ptm_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 78ffe99ad3..786c48568d 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 0a50f6859d..12f463501f 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index cdfce4a969..caa1557503 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index d975dc79c5..85a9a37b00 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index 9bf7066a0d..695954604c 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index 13c732aaf4..6651bcd153 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h index 98aec37d37..775435ffd8 100644 --- a/src/PYTHON/python_compat.h +++ b/src/PYTHON/python_compat.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index aba8e88e10..92668674d1 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h index 37f084156e..667980f8aa 100644 --- a/src/PYTHON/python_impl.h +++ b/src/PYTHON/python_impl.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h index bc801447a2..cc6b006e5f 100644 --- a/src/PYTHON/python_utils.h +++ b/src/PYTHON/python_utils.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index aec84947a1..fd02f8f240 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index d381a61ba8..0d21d643fc 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -1,7 +1,7 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 257394ebb9..8e66d7e25f 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index 771a4365c9..29dc3825f6 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 429fcc79d6..b84cb3ca83 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index 0af318bfa8..cc63618815 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 9af903b0db..4f82bea4b5 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index 849ecbf7ca..c94d446353 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index afd2bd6ba3..1a575e2c8c 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index a29ca0041e..cdbf0fa443 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 2ac9db880e..645164b45b 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index a1898e30e7..1f8127db24 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QMMM/fix_qmmm.cpp b/src/QMMM/fix_qmmm.cpp index ee297aa5d0..a72b6229c4 100644 --- a/src/QMMM/fix_qmmm.cpp +++ b/src/QMMM/fix_qmmm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QMMM/fix_qmmm.h b/src/QMMM/fix_qmmm.h index 7c16c59fb9..7a103794e6 100644 --- a/src/QMMM/fix_qmmm.h +++ b/src/QMMM/fix_qmmm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QTB/fix_qbmsst.cpp b/src/QTB/fix_qbmsst.cpp index 8ce7b616b1..839e08662c 100644 --- a/src/QTB/fix_qbmsst.cpp +++ b/src/QTB/fix_qbmsst.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QTB/fix_qbmsst.h b/src/QTB/fix_qbmsst.h index c3830b0c35..ecfa5abf8e 100644 --- a/src/QTB/fix_qbmsst.h +++ b/src/QTB/fix_qbmsst.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp index 217e386953..2f7ce4130a 100644 --- a/src/QTB/fix_qtb.cpp +++ b/src/QTB/fix_qtb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/QTB/fix_qtb.h b/src/QTB/fix_qtb.h index 1ee939a68e..2c2da97b0e 100644 --- a/src/QTB/fix_qtb.h +++ b/src/QTB/fix_qtb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index a76d11630c..5dc5967c29 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories -Steve Plimpton, sjplimp@sandia.gov +LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -287,14 +287,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : groupbits[rxn] = group->bitmask[groupid]; if (strncmp(arg[iarg],"v_",2) == 0) { - char *str = utils::strdup(&arg[iarg][2]); + const char *str = &arg[iarg][2]; var_id[NEVERY][rxn] = input->variable->find(str); if (var_id[NEVERY][rxn] < 0) - error->all(FLERR,"Fix bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str); if (!input->variable->equalstyle(var_id[NEVERY][rxn])) - error->all(FLERR,"Fix bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str); var_flag[NEVERY][rxn] = 1; - delete [] str; } else { nevery[rxn] = utils::inumeric(FLERR,arg[iarg],false,lmp); if (nevery[rxn] <= 0) error->all(FLERR,"Illegal fix bond/react command: " @@ -303,16 +302,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : iarg++; if (strncmp(arg[iarg],"v_",2) == 0) { - char *str = utils::strdup(&arg[iarg][2]); + const char *str = &arg[iarg][2]; var_id[RMIN][rxn] = input->variable->find(str); if (var_id[RMIN][rxn] < 0) - error->all(FLERR,"Fix bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str); if (!input->variable->equalstyle(var_id[RMIN][rxn])) - error->all(FLERR,"Fix bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str); double cutoff = input->variable->compute_equal(var_id[RMIN][rxn]); cutsq[rxn][0] = cutoff*cutoff; var_flag[RMIN][rxn] = 1; - delete [] str; } else { double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp); if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command: " @@ -322,16 +320,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : iarg++; if (strncmp(arg[iarg],"v_",2) == 0) { - char *str = utils::strdup(&arg[iarg][2]); + const char *str = &arg[iarg][2]; var_id[RMAX][rxn] = input->variable->find(str); if (var_id[RMAX][rxn] < 0) - error->all(FLERR,"Fix bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str); if (!input->variable->equalstyle(var_id[RMAX][rxn])) - error->all(FLERR,"Fix bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable is {} not equal-style", str); double cutoff = input->variable->compute_equal(var_id[RMAX][rxn]); cutsq[rxn][1] = cutoff*cutoff; var_flag[RMAX][rxn] = 1; - delete [] str; } else { double cutoff = utils::numeric(FLERR,arg[iarg],false,lmp); if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/react command:" @@ -347,7 +344,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (reacted_mol[rxn] == -1) error->all(FLERR,"Reacted molecule template ID for " "fix bond/react does not exist"); - //read superimpose file + // read superimpose file files[rxn] = utils::strdup(arg[iarg]); iarg++; @@ -357,15 +354,14 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : "'prob' keyword has too few arguments"); // check if probability is a variable if (strncmp(arg[iarg+1],"v_",2) == 0) { - char *str = utils::strdup(&arg[iarg+1][2]); + const char *str = &arg[iarg+1][2]; var_id[PROB][rxn] = input->variable->find(str); if (var_id[PROB][rxn] < 0) - error->all(FLERR,"Fix bond/react: Variable name does not exist"); + error->all(FLERR,"Fix bond/react: Variable name {} does not exist", str); if (!input->variable->equalstyle(var_id[PROB][rxn])) - error->all(FLERR,"Fix bond/react: Variable is not equal-style"); + error->all(FLERR,"Fix bond/react: Variable {} is not equal-style", str); fraction[rxn] = input->variable->compute_equal(var_id[PROB][rxn]); var_flag[PROB][rxn] = 1; - delete [] str; } else { // otherwise probability should be a number fraction[rxn] = utils::numeric(FLERR,arg[iarg+1],false,lmp); @@ -662,27 +658,27 @@ FixBondReact::~FixBondReact() memory->destroy(global_mega_glove); if (stabilization_flag == 1) { - // check nfix in case all fixes have already been deleted - if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1); - delete [] id_fix1; + // delete fixes if not already deleted + if (id_fix1 && modify->get_fix_by_id(id_fix1)) modify->delete_fix(id_fix1); + delete[] id_fix1; - if (id_fix3 && modify->nfix) modify->delete_fix(id_fix3); - delete [] id_fix3; + if (id_fix3 && modify->get_fix_by_id(id_fix3)) modify->delete_fix(id_fix3); + delete[] id_fix3; } - if (id_fix2 && modify->nfix) modify->delete_fix(id_fix2); - delete [] id_fix2; + if (id_fix2 && modify->get_fix_by_id(id_fix2)) modify->delete_fix(id_fix2); + delete[] id_fix2; - delete [] statted_id; - delete [] guess_branch; - delete [] pioneer_count; - delete [] set; + delete[] statted_id; + delete[] guess_branch; + delete[] pioneer_count; + delete[] set; if (group) { group->assign(std::string(master_group) + " delete"); if (stabilization_flag == 1) { group->assign(std::string(exclude_group) + " delete"); - delete [] exclude_group; + delete[] exclude_group; } } } @@ -708,8 +704,9 @@ void FixBondReact::post_constructor() { // let's add the limit_tags per-atom property fix id_fix2 = utils::strdup("bond_react_props_internal"); - if (modify->find_fix(id_fix2) < 0) - modify->add_fix(std::string(id_fix2)+" all property/atom i_limit_tags i_react_tags ghost yes"); + if (!modify->get_fix_by_id(id_fix2)) + fix2 = modify->add_fix(std::string(id_fix2) + + " all property/atom i_limit_tags i_react_tags ghost yes"); // create master_group if not already existing // NOTE: limit_tags and react_tags automaticaly intitialized to zero (unless read from restart) @@ -724,8 +721,9 @@ void FixBondReact::post_constructor() // create stabilization per-atom property id_fix3 = utils::strdup("bond_react_stabilization_internal"); - if (modify->find_fix(id_fix3) < 0) - fix3 = modify->add_fix(std::string(id_fix3) + " all property/atom i_statted_tags ghost yes"); + if (!modify->get_fix_by_id(id_fix3)) + fix3 = modify->add_fix(std::string(id_fix3) + + " all property/atom i_statted_tags ghost yes"); statted_id = utils::strdup("statted_tags"); @@ -733,7 +731,7 @@ void FixBondReact::post_constructor() // also, rename dynamic exclude_group by appending '_REACT' char *exclude_PARENT_group; exclude_PARENT_group = utils::strdup(exclude_group); - delete [] exclude_group; + delete[] exclude_group; exclude_group = utils::strdup(std::string(exclude_PARENT_group)+"_REACT"); group->find_or_create(exclude_group); @@ -742,7 +740,7 @@ void FixBondReact::post_constructor() else cmd = fmt::format("{} dynamic {} property statted_tags",exclude_group,exclude_PARENT_group); group->assign(cmd); - delete [] exclude_PARENT_group; + delete[] exclude_PARENT_group; // on to statted_tags (system-wide thermostat) // initialize per-atom statted_flags to 1 @@ -759,8 +757,7 @@ void FixBondReact::post_constructor() // sleeping code, for future capabilities custom_exclude_flag = 1; // first we have to find correct fix group reference - int ifix = modify->find_fix(std::string("GROUP_")+exclude_group); - Fix *fix = modify->fix[ifix]; + Fix *fix = modify->get_fix_by_id(std::string("GROUP_")+exclude_group); // this returns names of corresponding property int unused; @@ -779,10 +776,9 @@ void FixBondReact::post_constructor() // i_statted_tags[i] = 1; } - // let's create a new nve/limit fix to limit newly reacted atoms id_fix1 = utils::strdup("bond_react_MASTER_nve_limit"); - if (modify->find_fix(id_fix1) < 0) + if (!modify->get_fix_by_id(id_fix1)) fix1 = modify->add_fix(fmt::format("{} {} nve/limit {}", id_fix1,master_group,nve_limit_xmax)); } @@ -1739,7 +1735,16 @@ void FixBondReact::inner_crosscheck_loop() // ...actually, avail_guesses should never be zero here anyway if (guess_branch[avail_guesses-1] == 0) guess_branch[avail_guesses-1] = num_choices; - std::sort(tag_choices, tag_choices + num_choices); + for (int i=1; i < num_choices; ++i) { + tagint hold = tag_choices[i]; + int j = i - 1; + while ((j >=0) && (tag_choices[j] > hold)) { + tag_choices[j+1] = tag_choices[j]; + --j; + } + tag_choices[j+1] = hold; + } + for (int i = guess_branch[avail_guesses-1]-1; i >= 0; i--) { int already_assigned = 0; for (int j = 0; j < onemol->natoms; j++) { @@ -2216,7 +2221,6 @@ double FixBondReact::custom_constraint(const std::string& varstr) std::size_t pos,pos1,pos2,pos3; int irxnfunc; int prev3 = -1; - double val; std::string argstr,varid,fragid,evlcat; std::vector evlstr; @@ -2253,11 +2257,7 @@ double FixBondReact::custom_constraint(const std::string& varstr) evlstr.push_back(varstr.substr(prev3+1)); for (auto & evl : evlstr) evlcat += evl; - - char *cstr = utils::strdup(evlcat); - val = input->variable->compute_equal(cstr); - delete [] cstr; - return val; + return input->variable->compute_equal(evlcat.c_str()); } /* ---------------------------------------------------------------------- @@ -2774,7 +2774,7 @@ void FixBondReact::glove_ghostcheck() int ghostly = 0; #if !defined(MPI_STUBS) - if (comm->style == 0) { + if (comm->style == Comm::BRICK) { if (create_atoms_flag[rxnID] == 1) { ghostly = 1; } else { @@ -3937,6 +3937,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn) sscanf(line,"%d",&tmp); create_atoms[tmp-1][myrxn] = 1; } + if (twomol->xflag == 0) + error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms"); } void FixBondReact::CustomCharges(int ifragment, int myrxn) @@ -4300,7 +4302,7 @@ void FixBondReact::write_restart(FILE *fp) set[0].nreacts = nreacts; for (int i = 0; i < nreacts; i++) { set[i].reaction_count_total = reaction_count_total[i]; - strncpy(set[i].rxn_name,rxn_name[i],MAXLINE); + strncpy(set[i].rxn_name,rxn_name[i],MAXLINE-1); set[i].rxn_name[MAXLINE-1] = '\0'; } diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index f38fa1f136..e9ca7ec362 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REACTION/superpose3d.h b/src/REACTION/superpose3d.h index d3836691d1..32e48db9da 100644 --- a/src/REACTION/superpose3d.h +++ b/src/REACTION/superpose3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp index 117ee0c862..a9cac4a753 100644 --- a/src/REAXFF/compute_spec_atom.cpp +++ b/src/REAXFF/compute_spec_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Labo0ratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/compute_spec_atom.h b/src/REAXFF/compute_spec_atom.h index de3c0efb22..c2021d55a0 100644 --- a/src/REAXFF/compute_spec_atom.h +++ b/src/REAXFF/compute_spec_atom.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Labo0ratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp index 9d1775c272..28733f0fe0 100644 --- a/src/REAXFF/fix_acks2_reaxff.cpp +++ b/src/REAXFF/fix_acks2_reaxff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_acks2_reaxff.h b/src/REAXFF/fix_acks2_reaxff.h index 27ba196bbd..cfb4c8680d 100644 --- a/src/REAXFF/fix_acks2_reaxff.h +++ b/src/REAXFF/fix_acks2_reaxff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index f0d58ae120..704b43e642 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_qeq_reaxff.h b/src/REAXFF/fix_qeq_reaxff.h index f0f46ed4ce..6d6f846793 100644 --- a/src/REAXFF/fix_qeq_reaxff.h +++ b/src/REAXFF/fix_qeq_reaxff.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_reaxff.cpp b/src/REAXFF/fix_reaxff.cpp index bd95dbcb38..06941cd8a0 100644 --- a/src/REAXFF/fix_reaxff.cpp +++ b/src/REAXFF/fix_reaxff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_reaxff.h b/src/REAXFF/fix_reaxff.h index 650b75c9d8..ebd352edba 100644 --- a/src/REAXFF/fix_reaxff.h +++ b/src/REAXFF/fix_reaxff.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp index 3eba1e205d..393e22930f 100644 --- a/src/REAXFF/fix_reaxff_bonds.cpp +++ b/src/REAXFF/fix_reaxff_bonds.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_reaxff_bonds.h b/src/REAXFF/fix_reaxff_bonds.h index 7443db8658..659001263f 100644 --- a/src/REAXFF/fix_reaxff_bonds.h +++ b/src/REAXFF/fix_reaxff_bonds.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp index 322ef8aadf..65a2e6d8ce 100644 --- a/src/REAXFF/fix_reaxff_species.cpp +++ b/src/REAXFF/fix_reaxff_species.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -132,13 +132,13 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : setupflag = 0; // set default bond order cutoff - int n, i, j, itype, jtype; + int itype, jtype; double bo_cut; bg_cut = 0.30; - n = ntypes + 1; - memory->create(BOCut, n, n, "reaxff/species:BOCut"); - for (i = 1; i < n; i++) - for (j = 1; j < n; j++) BOCut[i][j] = bg_cut; + int np1 = ntypes + 1; + memory->create(BOCut, np1, np1, "reaxff/species:BOCut"); + for (int i = 1; i < np1; i++) + for (int j = 1; j < np1; j++) BOCut[i][j] = bg_cut; // optional args eletype = nullptr; @@ -213,7 +213,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : if (comm->me == 0) { fprintf(fdel, "Timestep"); - for (i = 0; i < ndelspec; i++) fprintf(fdel, "\t%s", del_species[i].c_str()); + for (int i = 0; i < ndelspec; i++) fprintf(fdel, "\t%s", del_species[i].c_str()); fprintf(fdel, "\n"); fflush(fdel); } diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h index 78eb39a0b6..65eeae4c60 100644 --- a/src/REAXFF/fix_reaxff_species.h +++ b/src/REAXFF/fix_reaxff_species.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index f3ab23bf06..63c5e0d730 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/pair_reaxff.h b/src/REAXFF/pair_reaxff.h index 68d4588f6e..926e0060c9 100644 --- a/src/REAXFF/pair_reaxff.h +++ b/src/REAXFF/pair_reaxff.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/reaxff_api.h b/src/REAXFF/reaxff_api.h index 52ee3df603..d6a0410622 100644 --- a/src/REAXFF/reaxff_api.h +++ b/src/REAXFF/reaxff_api.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/reaxff_defs.h b/src/REAXFF/reaxff_defs.h index 0650c518fe..abde8e64db 100644 --- a/src/REAXFF/reaxff_defs.h +++ b/src/REAXFF/reaxff_defs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/reaxff_inline.h b/src/REAXFF/reaxff_inline.h index b07f02631d..b5b3091da6 100644 --- a/src/REAXFF/reaxff_inline.h +++ b/src/REAXFF/reaxff_inline.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h index 7b090c79ce..abf2f68173 100644 --- a/src/REAXFF/reaxff_types.h +++ b/src/REAXFF/reaxff_types.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp index 7d08955803..20ec67500c 100644 --- a/src/REPLICA/compute_event_displace.cpp +++ b/src/REPLICA/compute_event_displace.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 990847194d..a8bb9f333a 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/compute_pressure_grem.cpp b/src/REPLICA/compute_pressure_grem.cpp index 3657d6d028..50790ead2e 100644 --- a/src/REPLICA/compute_pressure_grem.cpp +++ b/src/REPLICA/compute_pressure_grem.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/compute_pressure_grem.h b/src/REPLICA/compute_pressure_grem.h index cf11ed2e17..dbcaf16731 100644 --- a/src/REPLICA/compute_pressure_grem.h +++ b/src/REPLICA/compute_pressure_grem.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp index 2f4f44d46f..a96f0e2b7c 100644 --- a/src/REPLICA/fix_event.cpp +++ b/src/REPLICA/fix_event.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index 1eb2d75f84..45575d605f 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index 9cdb881d06..e388eb5e26 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index 8c65ef1c79..a8ca78e46d 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp index 9e1aee90e6..783661dd68 100644 --- a/src/REPLICA/fix_event_prd.cpp +++ b/src/REPLICA/fix_event_prd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index 57ce9ede64..e3e98b4850 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp index 1ab34d3eed..6e02cebaa7 100644 --- a/src/REPLICA/fix_event_tad.cpp +++ b/src/REPLICA/fix_event_tad.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 5523df7107..ff5d4bb998 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_grem.cpp b/src/REPLICA/fix_grem.cpp index 8cc2ef27bc..4571afdcba 100644 --- a/src/REPLICA/fix_grem.cpp +++ b/src/REPLICA/fix_grem.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_grem.h b/src/REPLICA/fix_grem.h index a1ffae353a..e33a2f247d 100644 --- a/src/REPLICA/fix_grem.h +++ b/src/REPLICA/fix_grem.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index dc458dd3c6..f334f6a592 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h index 9d646f9927..a5e9e2e093 100644 --- a/src/REPLICA/fix_hyper.h +++ b/src/REPLICA/fix_hyper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 232a72a9ad..d262c49fda 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index 89e17b5ef0..123a879b83 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 9364a2f753..0ed3c14451 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index ea7b3e3dfe..0ef54fbf1a 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index bb15e99fd2..3ebf64d609 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 80ffc130d9..a5aa831163 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_pimd.cpp b/src/REPLICA/fix_pimd.cpp index 32c468765e..969d412b89 100644 --- a/src/REPLICA/fix_pimd.cpp +++ b/src/REPLICA/fix_pimd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/fix_pimd.h b/src/REPLICA/fix_pimd.h index ad3c7d31b0..384bc2ce25 100644 --- a/src/REPLICA/fix_pimd.h +++ b/src/REPLICA/fix_pimd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 7b402a1729..f045ae7a43 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index 28229d819e..651c1ebdcb 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index e80668a687..b58982928a 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 9bbd6966e6..cad0ac7122 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index e09807e565..f1af019fb2 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index 2284b93aaa..1509d87107 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index ceda4fb592..da4a3b1355 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 07c8764686..8f51ca8c91 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 1bac1aea92..9e7e67d79d 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 39e4661fcd..b557e8ddd8 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper_grem.cpp b/src/REPLICA/temper_grem.cpp index 72dd331491..68fbb4eef6 100644 --- a/src/REPLICA/temper_grem.cpp +++ b/src/REPLICA/temper_grem.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper_grem.h b/src/REPLICA/temper_grem.h index f372a75feb..3c41f9b082 100644 --- a/src/REPLICA/temper_grem.h +++ b/src/REPLICA/temper_grem.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp index eaf429380f..6567cb83e1 100644 --- a/src/REPLICA/temper_npt.cpp +++ b/src/REPLICA/temper_npt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h index b6e92f7d83..3a51fc74e4 100644 --- a/src/REPLICA/temper_npt.h +++ b/src/REPLICA/temper_npt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 661b86129c..dbb91a95be 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -52,9 +52,8 @@ VerletSplit::VerletSplit(LAMMPS *lmp, int narg, char **arg) : if (universe->procs_per_world[0] % universe->procs_per_world[1]) error->universe_all(FLERR,"Verlet/split requires Rspace partition " "size be multiple of Kspace partition size"); - if (comm->style != 0) - error->universe_all(FLERR,"Verlet/split can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"Verlet/split can only currently be used with comm_style brick"); // master = 1 for Rspace procs, 0 for Kspace procs @@ -217,11 +216,10 @@ VerletSplit::~VerletSplit() void VerletSplit::init() { - if (comm->style != 0) - error->universe_all(FLERR,"Verlet/split can only currently be used with " - "comm_style brick"); + if (comm->style != Comm::BRICK) + error->universe_all(FLERR,"Verlet/split can only currently be used with comm_style brick"); if (!force->kspace && comm->me == 0) - error->warning(FLERR,"No Kspace calculation with verlet/split"); + error->warning(FLERR,"A KSpace style must be defined with verlet/split"); if (force->kspace_match("/tip4p",0)) tip4p_flag = 1; else tip4p_flag = 0; diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 2ab679472b..6bffac1d38 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp index 0d0ad038b1..6c4f395c68 100644 --- a/src/RIGID/compute_erotate_rigid.cpp +++ b/src/RIGID/compute_erotate_rigid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index ea160df17f..cab00da740 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp index b0342ec1f9..fa86b996b5 100644 --- a/src/RIGID/compute_ke_rigid.cpp +++ b/src/RIGID/compute_ke_rigid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 71fecb0d09..6b05d301a3 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp index 4254acc025..bd0db29d20 100644 --- a/src/RIGID/compute_rigid_local.cpp +++ b/src/RIGID/compute_rigid_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index 3314307f2c..b1e1ef0433 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp index fd52de7d84..dc5f220a87 100644 --- a/src/RIGID/fix_ehex.cpp +++ b/src/RIGID/fix_ehex.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index bbaddd5118..f24d1616f8 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 1d6336712b..0027b537ee 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index 3e96e41efd..aad2f98b03 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index f0bcf630b7..4ea43cf6c8 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index 027c3eb59c..1e94adec09 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 61491688e9..9c9d582d94 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h index ea628355dc..94600f97d1 100644 --- a/src/RIGID/fix_rigid_nh.h +++ b/src/RIGID/fix_rigid_nh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index ba4de80d15..f0bfa1f50a 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h index edc7f7694b..3d637b6aea 100644 --- a/src/RIGID/fix_rigid_nh_small.h +++ b/src/RIGID/fix_rigid_nh_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp index 6fcdc66fec..08d1d81a26 100644 --- a/src/RIGID/fix_rigid_nph.cpp +++ b/src/RIGID/fix_rigid_nph.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index 0d0e22c2f6..fa8c53ea06 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp index 7f6f81d858..f44e894f43 100644 --- a/src/RIGID/fix_rigid_nph_small.cpp +++ b/src/RIGID/fix_rigid_nph_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index f6e99db2a7..ba354c95b3 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp index 342144f82f..4b568d63e1 100644 --- a/src/RIGID/fix_rigid_npt.cpp +++ b/src/RIGID/fix_rigid_npt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index c079751012..cd0afec1dd 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp index 701ed0c9f2..00643bcbd1 100644 --- a/src/RIGID/fix_rigid_npt_small.cpp +++ b/src/RIGID/fix_rigid_npt_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index 77a74f2265..6acd22025e 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nve.cpp b/src/RIGID/fix_rigid_nve.cpp index 1d16eed335..9f7b841271 100644 --- a/src/RIGID/fix_rigid_nve.cpp +++ b/src/RIGID/fix_rigid_nve.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index b38203c114..4f3fe5ee04 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nve_small.cpp b/src/RIGID/fix_rigid_nve_small.cpp index 67b4e5204e..483bf942fd 100644 --- a/src/RIGID/fix_rigid_nve_small.cpp +++ b/src/RIGID/fix_rigid_nve_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index 0255d1d750..97ae70cec5 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nvt.cpp b/src/RIGID/fix_rigid_nvt.cpp index 6cc436734d..e7ee90e576 100644 --- a/src/RIGID/fix_rigid_nvt.cpp +++ b/src/RIGID/fix_rigid_nvt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index be01a3c72b..73e266b2d6 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp index c3a7aed35f..f568255a3f 100644 --- a/src/RIGID/fix_rigid_nvt_small.cpp +++ b/src/RIGID/fix_rigid_nvt_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index 89b71a1470..39e1a71e75 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index d39102f5dc..f0449a00ba 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index e669867e1b..b473026fdb 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 82f35eab59..7c08ca7b4b 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 2cfedcbf29..3e9c213578 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h index 16f20d567e..690848663c 100644 --- a/src/RIGID/rigid_const.h +++ b/src/RIGID/rigid_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SCAFACOS/scafacos.cpp b/src/SCAFACOS/scafacos.cpp index 5e4981663f..d8e5c92ad9 100644 --- a/src/SCAFACOS/scafacos.cpp +++ b/src/SCAFACOS/scafacos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SCAFACOS/scafacos.h b/src/SCAFACOS/scafacos.h index 2d6cf0b1d4..82e506bedc 100644 --- a/src/SCAFACOS/scafacos.h +++ b/src/SCAFACOS/scafacos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index 63a3d8c839..9ab788b352 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index d2118c1975..5fbe9e904b 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 3b682f7df5..a4c9db3fd7 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 96cf8e0e96..8cd3f79a89 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp index 46a3ccf0ef..0f9bb3ba93 100644 --- a/src/SHOCK/fix_nphug.cpp +++ b/src/SHOCK/fix_nphug.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index 80972b5aa2..039f59e19f 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp index d27a58e6d9..82cec907f4 100644 --- a/src/SHOCK/fix_wall_piston.cpp +++ b/src/SHOCK/fix_wall_piston.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 3c6908840a..d2eaedae82 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp index 85ae93239a..85446b7a62 100644 --- a/src/SMTBQ/pair_smatb.cpp +++ b/src/SMTBQ/pair_smatb.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smatb.h b/src/SMTBQ/pair_smatb.h index 198ea10559..7d98d8afd9 100644 --- a/src/SMTBQ/pair_smatb.h +++ b/src/SMTBQ/pair_smatb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 426c0a2442..756941b2b7 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h index 619192b31f..d012cd9ef5 100644 --- a/src/SMTBQ/pair_smatb_single.h +++ b/src/SMTBQ/pair_smatb_single.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp index 988958ca36..494e86a0ad 100644 --- a/src/SMTBQ/pair_smtbq.cpp +++ b/src/SMTBQ/pair_smtbq.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SMTBQ/pair_smtbq.h b/src/SMTBQ/pair_smtbq.h index 2809405697..62d2ea86e5 100644 --- a/src/SMTBQ/pair_smtbq.h +++ b/src/SMTBQ/pair_smtbq.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/atom_vec_sph.cpp b/src/SPH/atom_vec_sph.cpp index a26967a57b..c27a53069e 100644 --- a/src/SPH/atom_vec_sph.cpp +++ b/src/SPH/atom_vec_sph.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/atom_vec_sph.h b/src/SPH/atom_vec_sph.h index 18d82d76de..8e607f3b45 100644 --- a/src/SPH/atom_vec_sph.h +++ b/src/SPH/atom_vec_sph.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_e_atom.cpp b/src/SPH/compute_sph_e_atom.cpp index 24f81c7997..05e752c49b 100644 --- a/src/SPH/compute_sph_e_atom.cpp +++ b/src/SPH/compute_sph_e_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_e_atom.h b/src/SPH/compute_sph_e_atom.h index 00ff5550d7..884678f366 100644 --- a/src/SPH/compute_sph_e_atom.h +++ b/src/SPH/compute_sph_e_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_rho_atom.cpp b/src/SPH/compute_sph_rho_atom.cpp index 08d47326e1..9c596bdfc3 100644 --- a/src/SPH/compute_sph_rho_atom.cpp +++ b/src/SPH/compute_sph_rho_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_rho_atom.h b/src/SPH/compute_sph_rho_atom.h index a3a366df07..3bd82a3f27 100644 --- a/src/SPH/compute_sph_rho_atom.h +++ b/src/SPH/compute_sph_rho_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_t_atom.cpp b/src/SPH/compute_sph_t_atom.cpp index 88e6e3443a..4a83013434 100644 --- a/src/SPH/compute_sph_t_atom.cpp +++ b/src/SPH/compute_sph_t_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/compute_sph_t_atom.h b/src/SPH/compute_sph_t_atom.h index 786fb8b063..499061db03 100644 --- a/src/SPH/compute_sph_t_atom.h +++ b/src/SPH/compute_sph_t_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/fix_sph.cpp b/src/SPH/fix_sph.cpp index 9711653951..0dafcee7c0 100644 --- a/src/SPH/fix_sph.cpp +++ b/src/SPH/fix_sph.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/fix_sph.h b/src/SPH/fix_sph.h index 0bb9f2f965..415e38bd21 100644 --- a/src/SPH/fix_sph.h +++ b/src/SPH/fix_sph.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/fix_sph_stationary.cpp b/src/SPH/fix_sph_stationary.cpp index bb3fc6547a..673a7d50bf 100644 --- a/src/SPH/fix_sph_stationary.cpp +++ b/src/SPH/fix_sph_stationary.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/fix_sph_stationary.h b/src/SPH/fix_sph_stationary.h index b558aba917..51e336a038 100644 --- a/src/SPH/fix_sph_stationary.h +++ b/src/SPH/fix_sph_stationary.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_heatconduction.cpp b/src/SPH/pair_sph_heatconduction.cpp index 7a7a5774bd..cb27982fa3 100644 --- a/src/SPH/pair_sph_heatconduction.cpp +++ b/src/SPH/pair_sph_heatconduction.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_heatconduction.h b/src/SPH/pair_sph_heatconduction.h index de35075680..16d1bada7c 100644 --- a/src/SPH/pair_sph_heatconduction.h +++ b/src/SPH/pair_sph_heatconduction.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_idealgas.cpp b/src/SPH/pair_sph_idealgas.cpp index 41e0f011b7..114d323bbd 100644 --- a/src/SPH/pair_sph_idealgas.cpp +++ b/src/SPH/pair_sph_idealgas.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_idealgas.h b/src/SPH/pair_sph_idealgas.h index a9c1e25b05..3d61d76616 100644 --- a/src/SPH/pair_sph_idealgas.h +++ b/src/SPH/pair_sph_idealgas.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_lj.cpp b/src/SPH/pair_sph_lj.cpp index 4ace66809d..d59a3ad992 100644 --- a/src/SPH/pair_sph_lj.cpp +++ b/src/SPH/pair_sph_lj.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_lj.h b/src/SPH/pair_sph_lj.h index 7fe51ed39f..47c34159e1 100644 --- a/src/SPH/pair_sph_lj.h +++ b/src/SPH/pair_sph_lj.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_rhosum.cpp b/src/SPH/pair_sph_rhosum.cpp index 30fac93036..34adf3ce87 100644 --- a/src/SPH/pair_sph_rhosum.cpp +++ b/src/SPH/pair_sph_rhosum.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_rhosum.h b/src/SPH/pair_sph_rhosum.h index f2021360ca..d1e1a95fce 100644 --- a/src/SPH/pair_sph_rhosum.h +++ b/src/SPH/pair_sph_rhosum.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_taitwater.cpp b/src/SPH/pair_sph_taitwater.cpp index eb05ab6f93..9a5991718d 100644 --- a/src/SPH/pair_sph_taitwater.cpp +++ b/src/SPH/pair_sph_taitwater.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_taitwater.h b/src/SPH/pair_sph_taitwater.h index 40cda898b7..c618469cbe 100644 --- a/src/SPH/pair_sph_taitwater.h +++ b/src/SPH/pair_sph_taitwater.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_taitwater_morris.cpp b/src/SPH/pair_sph_taitwater_morris.cpp index 0cbecc1dcb..50fcd270f6 100644 --- a/src/SPH/pair_sph_taitwater_morris.cpp +++ b/src/SPH/pair_sph_taitwater_morris.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPH/pair_sph_taitwater_morris.h b/src/SPH/pair_sph_taitwater_morris.h index 1bd0153b5f..92de298ed9 100644 --- a/src/SPH/pair_sph_taitwater_morris.h +++ b/src/SPH/pair_sph_taitwater_morris.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 209704fef8..5534f148d3 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -2,7 +2,7 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index c6ce33a10e..f2eb24afc9 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index b674598265..1c92d284f0 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 45aac3c89f..9c90b1951e 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 397c3c618f..6fa29f705d 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 478ad09c94..ddf2bc9790 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index 0a96227c46..ea8ce9c1fc 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 86e633b3b2..e621b7579d 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 20240ab2ea..297e81b424 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index d1b03b2518..ab7a0b415b 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 8902857433..486ece82b2 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index cd891f8670..b578079a7e 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index a88a84f0bb..b54dbf1b7e 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index b927d1bee3..c8855e14f7 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 4f28db2296..a2202cba32 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index 14117d9189..d9cb0be7d1 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 84540a4a7f..06e829fc85 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 581a343233..7ea0fc1905 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index 9972af0a7a..58bdf72899 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index bc8ae42567..cd3a051208 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index c67ba36d59..fa42fc7a57 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index 544d2c7c63..3491dfb32b 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 4ee6110659..15446a2b83 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 03756236be..de2888f8e2 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index b4e1e17b88..8470bbcfcc 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index dd21d68374..891f40d522 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index e551f7c4fe..b125d2b49a 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index c3337327ff..6d2d9610f7 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 2b1fd39a05..6dec238163 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index bddb1ea652..560b57ab72 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 329ad5e100..b113b17d10 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 1631cdd7f9..568b07b755 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index fb727e1939..51df3294d7 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index b14cc4c11b..0030362991 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 5ea66e7d7d..3d22a652b3 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 0041e9e4a5..d1d920b8ae 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 78717777d4..a9ed7d6966 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 7be0f718a3..10a8e8b993 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 544c92a702..0822b4a9f9 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -355,7 +355,7 @@ void FixSRD::init() error->all(FLERR, "Fix srd no-slip requires atom attribute torque"); if (initflag && update->dt != dt_big) error->all(FLERR, "Cannot change timestep once fix srd is setup"); - if (comm->style != 0) + if (comm->style != Comm::BRICK) error->universe_all(FLERR, "Fix srd can only currently be used with comm_style brick"); // orthogonal vs triclinic simulation box diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 9088999f3e..1a06b7cae4 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp index d284aaa0ad..ccce252e5d 100644 --- a/src/SRD/fix_wall_srd.cpp +++ b/src/SRD/fix_wall_srd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index e93f6920a1..3a96a73be4 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index e914063889..b68270bbe8 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 1d0ab8413d..71da393642 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ----------------------------------------------------------- - LAMMPS 2003 (July 31) - Molecular Dynamics Simulator - Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_force_tally.cpp b/src/TALLY/compute_force_tally.cpp index 052bb267fa..8346edf928 100644 --- a/src/TALLY/compute_force_tally.cpp +++ b/src/TALLY/compute_force_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_force_tally.h b/src/TALLY/compute_force_tally.h index 9cddb6ed15..d639d691bc 100644 --- a/src/TALLY/compute_force_tally.h +++ b/src/TALLY/compute_force_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_heat_flux_tally.cpp b/src/TALLY/compute_heat_flux_tally.cpp index 5a2211216e..2af809af22 100644 --- a/src/TALLY/compute_heat_flux_tally.cpp +++ b/src/TALLY/compute_heat_flux_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_heat_flux_tally.h b/src/TALLY/compute_heat_flux_tally.h index d7296e36d7..5afc79f446 100644 --- a/src/TALLY/compute_heat_flux_tally.h +++ b/src/TALLY/compute_heat_flux_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp index 1eac3ac307..29d409c660 100644 --- a/src/TALLY/compute_heat_flux_virial_tally.cpp +++ b/src/TALLY/compute_heat_flux_virial_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_heat_flux_virial_tally.h b/src/TALLY/compute_heat_flux_virial_tally.h index d4e9064791..0386d73e5c 100644 --- a/src/TALLY/compute_heat_flux_virial_tally.h +++ b/src/TALLY/compute_heat_flux_virial_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_pe_mol_tally.cpp b/src/TALLY/compute_pe_mol_tally.cpp index 7267272c99..b4f2ccd832 100644 --- a/src/TALLY/compute_pe_mol_tally.cpp +++ b/src/TALLY/compute_pe_mol_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_pe_mol_tally.h b/src/TALLY/compute_pe_mol_tally.h index 73e188088e..9a83066cd6 100644 --- a/src/TALLY/compute_pe_mol_tally.h +++ b/src/TALLY/compute_pe_mol_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_pe_tally.cpp b/src/TALLY/compute_pe_tally.cpp index bc31890dcc..d6af993afe 100644 --- a/src/TALLY/compute_pe_tally.cpp +++ b/src/TALLY/compute_pe_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_pe_tally.h b/src/TALLY/compute_pe_tally.h index ad7658e0f2..db4287cc5e 100644 --- a/src/TALLY/compute_pe_tally.h +++ b/src/TALLY/compute_pe_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_stress_tally.cpp b/src/TALLY/compute_stress_tally.cpp index ea9a02b6ee..f04640a2d2 100644 --- a/src/TALLY/compute_stress_tally.cpp +++ b/src/TALLY/compute_stress_tally.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/TALLY/compute_stress_tally.h b/src/TALLY/compute_stress_tally.h index 4bf29dfd42..c836aa132f 100644 --- a/src/TALLY/compute_stress_tally.h +++ b/src/TALLY/compute_stress_tally.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp index feb524904d..16fe6137bf 100644 --- a/src/UEF/compute_pressure_uef.cpp +++ b/src/UEF/compute_pressure_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/compute_pressure_uef.h b/src/UEF/compute_pressure_uef.h index 391fd60f9b..588a39f759 100644 --- a/src/UEF/compute_pressure_uef.h +++ b/src/UEF/compute_pressure_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp index 9b7e83f920..4ca84b2044 100644 --- a/src/UEF/compute_temp_uef.cpp +++ b/src/UEF/compute_temp_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/compute_temp_uef.h b/src/UEF/compute_temp_uef.h index 3bee5e9f3c..f17d575ddd 100644 --- a/src/UEF/compute_temp_uef.h +++ b/src/UEF/compute_temp_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp index f5803b499b..d72225b238 100644 --- a/src/UEF/dump_cfg_uef.cpp +++ b/src/UEF/dump_cfg_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/dump_cfg_uef.h b/src/UEF/dump_cfg_uef.h index 20fbab5d7e..c1b3be9514 100644 --- a/src/UEF/dump_cfg_uef.h +++ b/src/UEF/dump_cfg_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp index ac866e945e..b8b1fd07d6 100644 --- a/src/UEF/fix_nh_uef.cpp +++ b/src/UEF/fix_nh_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_nh_uef.h b/src/UEF/fix_nh_uef.h index 02e9fd05e8..b7bce8f502 100644 --- a/src/UEF/fix_nh_uef.h +++ b/src/UEF/fix_nh_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_npt_uef.cpp b/src/UEF/fix_npt_uef.cpp index cc7b14c015..54ea4ef98f 100644 --- a/src/UEF/fix_npt_uef.cpp +++ b/src/UEF/fix_npt_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_npt_uef.h b/src/UEF/fix_npt_uef.h index 665c96f06e..2008492685 100644 --- a/src/UEF/fix_npt_uef.h +++ b/src/UEF/fix_npt_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_nvt_uef.cpp b/src/UEF/fix_nvt_uef.cpp index fee8f711fa..b0cb92f838 100644 --- a/src/UEF/fix_nvt_uef.cpp +++ b/src/UEF/fix_nvt_uef.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/fix_nvt_uef.h b/src/UEF/fix_nvt_uef.h index 9dd26a8905..3f83cfd967 100644 --- a/src/UEF/fix_nvt_uef.h +++ b/src/UEF/fix_nvt_uef.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/uef_utils.cpp b/src/UEF/uef_utils.cpp index 68829c9e78..d8e65eab91 100644 --- a/src/UEF/uef_utils.cpp +++ b/src/UEF/uef_utils.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/UEF/uef_utils.h b/src/UEF/uef_utils.h index 073fbf6d0a..5f18431670 100644 --- a/src/UEF/uef_utils.h +++ b/src/UEF/uef_utils.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index c95d8da491..d2f60a8586 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 0a60b5b224..fbcf14c9bc 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp index 61897735c7..4b26086c3b 100644 --- a/src/VTK/dump_vtk.cpp +++ b/src/VTK/dump_vtk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/VTK/dump_vtk.h b/src/VTK/dump_vtk.h index 264becfff6..8db08ae82a 100644 --- a/src/VTK/dump_vtk.h +++ b/src/VTK/dump_vtk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/angle_cross.cpp b/src/YAFF/angle_cross.cpp index 7ba687ca34..46833b7f74 100644 --- a/src/YAFF/angle_cross.cpp +++ b/src/YAFF/angle_cross.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/angle_cross.h b/src/YAFF/angle_cross.h index b371e525a9..fea7c0fbc4 100644 --- a/src/YAFF/angle_cross.h +++ b/src/YAFF/angle_cross.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/angle_mm3.cpp b/src/YAFF/angle_mm3.cpp index 9bfce2a841..c75a0d8308 100644 --- a/src/YAFF/angle_mm3.cpp +++ b/src/YAFF/angle_mm3.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/angle_mm3.h b/src/YAFF/angle_mm3.h index ef9d88d4c9..95009a9cf6 100644 --- a/src/YAFF/angle_mm3.h +++ b/src/YAFF/angle_mm3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/bond_mm3.cpp b/src/YAFF/bond_mm3.cpp index 7d6cb7cfff..a5ef6fb8bc 100644 --- a/src/YAFF/bond_mm3.cpp +++ b/src/YAFF/bond_mm3.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/bond_mm3.h b/src/YAFF/bond_mm3.h index 48ab6d28cc..302c4052d0 100644 --- a/src/YAFF/bond_mm3.h +++ b/src/YAFF/bond_mm3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/improper_distharm.cpp b/src/YAFF/improper_distharm.cpp index 3a176c1f23..3e67b6a436 100644 --- a/src/YAFF/improper_distharm.cpp +++ b/src/YAFF/improper_distharm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/improper_distharm.h b/src/YAFF/improper_distharm.h index ebc4c701d5..911bbadb0d 100644 --- a/src/YAFF/improper_distharm.h +++ b/src/YAFF/improper_distharm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/improper_sqdistharm.cpp b/src/YAFF/improper_sqdistharm.cpp index f542ec5f6c..1b366c058f 100644 --- a/src/YAFF/improper_sqdistharm.cpp +++ b/src/YAFF/improper_sqdistharm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/improper_sqdistharm.h b/src/YAFF/improper_sqdistharm.h index e7a1e62661..4cd89a294e 100644 --- a/src/YAFF/improper_sqdistharm.h +++ b/src/YAFF/improper_sqdistharm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp index 5a3102a96f..0aed883dd6 100644 --- a/src/YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/pair_lj_switch3_coulgauss_long.h b/src/YAFF/pair_lj_switch3_coulgauss_long.h index cb831ed021..01e8cde6be 100644 --- a/src/YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/YAFF/pair_lj_switch3_coulgauss_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp index 85908d4d81..e68d53cb21 100644 --- a/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/YAFF/pair_mm3_switch3_coulgauss_long.h b/src/YAFF/pair_mm3_switch3_coulgauss_long.h index 3c6d1f019c..2b04728bdb 100644 --- a/src/YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/YAFF/pair_mm3_switch3_coulgauss_long.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index a6cfdd12df..c064d73728 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h index 0a85816684..a0b294b57c 100644 --- a/src/accelerator_omp.h +++ b/src/accelerator_omp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle.cpp b/src/angle.cpp index 7044459f9f..93d217237e 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle.h b/src/angle.h index 5abc31bc81..542bad4911 100644 --- a/src/angle.h +++ b/src/angle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index 60cdab3398..eaf50387c3 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index 51c5cdc0ab..01c9fc2c7e 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index b3ca095795..db768fb243 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index c66952208b..474ce89673 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index 53f5176d30..aad7f36d05 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/angle_zero.h b/src/angle_zero.h index 2306fd4085..85638a6f9a 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/arg_info.cpp b/src/arg_info.cpp index 86becc1da5..2a20bea945 100644 --- a/src/arg_info.cpp +++ b/src/arg_info.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/arg_info.h b/src/arg_info.h index e9d976db8d..5045c70fcf 100644 --- a/src/arg_info.h +++ b/src/arg_info.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom.cpp b/src/atom.cpp index 3d843cbbbc..3828df6be9 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -680,7 +680,8 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu if (sflag) { std::string estyle = style + "/"; if (sflag == 1) estyle += lmp->suffix; - else estyle += lmp->suffix2; + else if (sflag == 2) estyle += lmp->suffix2; + else if (sflag == 3) estyle += lmp->non_pair_suffix(); atom_style = utils::strdup(estyle); } else { atom_style = utils::strdup(style); @@ -704,9 +705,9 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (avec_map->find(estyle) != avec_map->end()) { AtomVecCreator &avec_creator = (*avec_map)[estyle]; return avec_creator(lmp); @@ -2470,7 +2471,7 @@ void Atom::setup_sort_bins() /* ---------------------------------------------------------------------- register a callback to a fix so it can manage atom-based arrays happens when fix is created - flag = 0 for grow, 1 for restart, 2 for border comm + flag = Atom::GROW for grow, Atom::RESTART for restart, Atom::BORDER for border comm ------------------------------------------------------------------------- */ void Atom::add_callback(int flag) diff --git a/src/atom.h b/src/atom.h index 70e064c0ff..944e0e1484 100644 --- a/src/atom.h +++ b/src/atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_map.cpp b/src/atom_map.cpp index 2eb4a08ea6..0cfed5a595 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_map.h b/src/atom_map.h index 1a1bf3fe84..987e6f96c9 100644 --- a/src/atom_map.h +++ b/src/atom_map.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_masks.h b/src/atom_masks.h index 00ad0e6e0f..f94ecd6cbd 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 586235d088..e431488a39 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec.h b/src/atom_vec.h index 8101eadcc0..d5294d2f86 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 44fb7d2fee..30c67a56f3 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index cba25e11ec..5afd63bd7c 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 0726468c4f..6da3ee6671 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index f9a4df9a31..e02fd3bbb0 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 73164b6273..e3a558cd12 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 40bfb5622c..5f3bc333e7 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index cae0d1bc11..c87179183c 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 0fb3ac2f71..6e06d773fc 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index c4f6711db0..5e70890414 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 913b3c8fea..8a81282f5b 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 2f05684c69..92cb994f96 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 2d4969b1bf..740c541916 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 2a3c58e77e..c18e68855c 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 619c1f6851..2e42e95fc1 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 4dbd0dd677..6c66907518 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index d9e56f438f..424bd8ea0a 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/balance.cpp b/src/balance.cpp index 7fc5593ca3..ac609cce5d 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -247,7 +247,7 @@ void Balance::command(int narg, char **arg) } } - if (style == BISECTION && comm->style == 0) + if (style == BISECTION && comm->style == Comm::BRICK) error->all(FLERR,"Balance rcb cannot be used with comm_style brick"); // process remaining optional args diff --git a/src/balance.h b/src/balance.h index 29870ea52a..a21f8992f2 100644 --- a/src/balance.h +++ b/src/balance.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/body.cpp b/src/body.cpp index f59acdfc66..8ef1da0111 100644 --- a/src/body.cpp +++ b/src/body.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/body.h b/src/body.h index 9911c425ff..3a9cb283c6 100644 --- a/src/body.h +++ b/src/body.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond.cpp b/src/bond.cpp index 1a184e1ed1..99e95124e3 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -255,11 +255,10 @@ void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, double ebond, dou for virial, have delx,dely,delz and fx,fy,fz ------------------------------------------------------------------------- */ -void Bond::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, - double ebond, double fx, double fy, double fz, - double delx, double dely, double delz) +void Bond::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, double ebond, double fx, + double fy, double fz, double delx, double dely, double delz) { - double ebondhalf,v[6]; + double ebondhalf, v[6]; if (eflag_either) { if (eflag_global) { diff --git a/src/bond.h b/src/bond.h index 3bae8f48b9..be6d737597 100644 --- a/src/bond.h +++ b/src/bond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 6d4c17b5d0..adf645622c 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index 2d348b1190..c72acf2fcb 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index ec49871506..74ee0e3494 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -257,10 +257,9 @@ void BondHybrid::flags() // set comm_forward, comm_reverse, comm_reverse_off to max of any sub-style for (m = 0; m < nstyles; m++) { - if (styles[m]) comm_forward = MAX(comm_forward,styles[m]->comm_forward); - if (styles[m]) comm_reverse = MAX(comm_reverse,styles[m]->comm_reverse); - if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, - styles[m]->comm_reverse_off); + if (styles[m]) comm_forward = MAX(comm_forward, styles[m]->comm_forward); + if (styles[m]) comm_reverse = MAX(comm_reverse, styles[m]->comm_reverse); + if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, styles[m]->comm_reverse_off); } init_svector(); @@ -276,8 +275,7 @@ void BondHybrid::init_svector() // allocate svector single_extra = 0; - for (int m = 0; m < nstyles; m++) - single_extra = MAX(single_extra,styles[m]->single_extra); + for (int m = 0; m < nstyles; m++) single_extra = MAX(single_extra, styles[m]->single_extra); if (single_extra) { delete[] svector; @@ -415,14 +413,12 @@ double BondHybrid::single(int type, double rsq, int i, int j, double &fforce) void BondHybrid::copy_svector(int type) { - memset(svector,0,single_extra*sizeof(double)); + memset(svector, 0, single_extra * sizeof(double)); // there is only one style in bond style hybrid for a bond type Bond *this_style = styles[map[type]]; - for (int l = 0; this_style->single_extra; ++l) { - svector[l] = this_style->svector[l]; - } + for (int l = 0; this_style->single_extra; ++l) { svector[l] = this_style->svector[l]; } } /* ---------------------------------------------------------------------- diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index ce689488b0..df1437c038 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 3307831331..66cedd4a29 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/bond_zero.h b/src/bond_zero.h index 67fc4b63cb..d1cb2c4125 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/change_box.cpp b/src/change_box.cpp index b26d7803ed..8ecaeaafe0 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/change_box.h b/src/change_box.h index 85b4b302fa..7deb12c40f 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/citeme.cpp b/src/citeme.cpp index e1032f7143..894fce84fd 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/citeme.h b/src/citeme.h index 7a8b456eb8..f5b22d614f 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/comm.cpp b/src/comm.cpp index e6379c9dcd..3debdd36cb 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/comm.h b/src/comm.h index 9476e2e21e..7bbf4a55b5 100644 --- a/src/comm.h +++ b/src/comm.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -20,13 +20,18 @@ namespace LAMMPS_NS { class Comm : protected Pointers { public: - int style; // comm pattern: 0 = 6-way stencil, 1 = irregular tiling + enum { BRICK, TILED }; + int style; // BRICK = 6-way stencil communication + // TILED = irregular tiling communication + + enum { LAYOUT_UNIFORM, LAYOUT_NONUNIFORM, LAYOUT_TILED }; int layout; // LAYOUT_UNIFORM = equal-sized bricks // LAYOUT_NONUNIFORM = logical bricks, but diff sizes via LB // LAYOUT_TILED = general tiling, due to RCB LB - enum { LAYOUT_UNIFORM, LAYOUT_NONUNIFORM, LAYOUT_TILED }; - int mode; // 0 = single cutoff, 1 = multi-collection cutoff, 2 = multiold-type cutoff enum { SINGLE, MULTI, MULTIOLD }; + int mode; // SINGLE = single cutoff + // MULTI = multi-collection cutoff + // MULTIOLD = multiold-type cutoff int me, nprocs; // proc info int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index b4a0cddda8..5e4e83cda7 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -50,7 +50,7 @@ CommBrick::CommBrick(LAMMPS *lmp) : pbc_flag(nullptr), pbc(nullptr), firstrecv(nullptr), sendlist(nullptr), localsendlist(nullptr), maxsendlist(nullptr), buf_send(nullptr), buf_recv(nullptr) { - style = 0; + style = Comm::BRICK; layout = Comm::LAYOUT_UNIFORM; pbc_flag = nullptr; init_buffers(); @@ -92,7 +92,7 @@ CommBrick::CommBrick(LAMMPS * /*lmp*/, Comm *oldcomm) : Comm(*oldcomm) if (oldcomm->layout == Comm::LAYOUT_TILED) error->all(FLERR,"Cannot change to comm_style brick from tiled layout"); - style = 0; + style = Comm::BRICK; layout = oldcomm->layout; Comm::copy_arrays(oldcomm); init_buffers(); diff --git a/src/comm_brick.h b/src/comm_brick.h index cbd08126b4..38483af9de 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 8088ada44b..517b48c9a1 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -47,7 +47,7 @@ using namespace LAMMPS_NS; CommTiled::CommTiled(LAMMPS *lmp) : Comm(lmp) { - style = 1; + style = Comm::TILED; layout = Comm::LAYOUT_UNIFORM; pbc_flag = nullptr; buf_send = nullptr; @@ -68,7 +68,7 @@ CommTiled::CommTiled(LAMMPS *lmp) : Comm(lmp) CommTiled::CommTiled(LAMMPS * /*lmp*/, Comm *oldcomm) : Comm(*oldcomm) { - style = 1; + style = Comm::TILED; layout = oldcomm->layout; Comm::copy_arrays(oldcomm); init_buffers(); diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 0339991331..526c6166a8 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/command.h b/src/command.h index fb0d9dc415..1b5cea5ccb 100644 --- a/src/command.h +++ b/src/command.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute.cpp b/src/compute.cpp index a80f4c82da..d7e8e8d5a4 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute.h b/src/compute.h index d1c6cdb77a..72b0075fd6 100644 --- a/src/compute.h +++ b/src/compute.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index 6811ae2d87..9298a17530 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 253c1aa24b..7a0aab03b5 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp index bf1241754d..71c13ebc7f 100644 --- a/src/compute_angle.cpp +++ b/src/compute_angle.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angle.h b/src/compute_angle.h index fc5b8e21ce..aa4e41f4ba 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index 2bceb91dd5..3600562664 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index c9d71c3ce6..2f4a47c539 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 75e73d280d..12489920fc 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index ca8867dd45..f86c69fc67 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp index c0d65c55d5..8070c13231 100644 --- a/src/compute_bond.cpp +++ b/src/compute_bond.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_bond.h b/src/compute_bond.h index 51a6c1bc5f..039fd1c353 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 19561cc6bf..f2603e8cdd 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index 078c957dcd..1012e405cd 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index b3cedae89e..e9edc97d71 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index 30e28b376a..92335b5eb0 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 911f6f58ac..8aa2e45807 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index 16de7f3713..12128dc71e 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 7aaa2c30a4..f9723497b1 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 2c1f3ef000..6850003b3e 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index c34da3e2c0..933cf0af0c 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -63,8 +63,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) : val.id = argi.get_name(); val.val.c = nullptr; - if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) - || (argi.get_dim() > 1)) + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) error->all(FLERR,"Illegal compute chunk/spread/atom argument: {}", arg[iarg]); values.push_back(val); @@ -153,7 +152,7 @@ void ComputeChunkSpreadAtom::init() { init_chunk(); - // set indices of all computes,fixes,variables + // store references of all computes and fixes for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index 870fa47c9c..4ea88e89ec 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index c2cb2816d3..59139f4c68 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 9e6e757b01..6f45d558f4 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp index 4b9c28362c..ccb4183707 100644 --- a/src/compute_cna_atom.cpp +++ b/src/compute_cna_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index d9c1e50afa..095571ab89 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 539fd5dcd9..88bb73912a 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_com.h b/src/compute_com.h index 0966247f1e..c958d1fa68 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 7a1308366e..2a024fd214 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index 8e870392db..bd7c8f6fe0 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index 7bf749b1be..0d56ea6573 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 63ffd56c82..6aed13dd59 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index fca119a456..8a32130b43 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index 3267e78880..0e19cca3f0 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp index 2fda5b1f1c..39d5179d30 100644 --- a/src/compute_dihedral.cpp +++ b/src/compute_dihedral.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index 3120734c0f..376bce2a7e 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 062741bad1..a6bcbccf00 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 48b24b4465..a9eb6af9d7 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dipole.cpp b/src/compute_dipole.cpp index 7486baefd6..b8d03dfe75 100644 --- a/src/compute_dipole.cpp +++ b/src/compute_dipole.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dipole.h b/src/compute_dipole.h index 61e07f2514..c6ab891d6f 100644 --- a/src/compute_dipole.h +++ b/src/compute_dipole.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index 3517fb1781..a7609842d1 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index c0ae6409de..df2a75712e 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp index 6322bc1c00..0b1ffff687 100644 --- a/src/compute_displace_atom.cpp +++ b/src/compute_displace_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index b0e6710d8d..dc1be7434f 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp index 3e863eaf65..b020fc4e0e 100644 --- a/src/compute_erotate_sphere.cpp +++ b/src/compute_erotate_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index b27b726578..06262b89ef 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp index af4f902f83..fc9016c06a 100644 --- a/src/compute_erotate_sphere_atom.cpp +++ b/src/compute_erotate_sphere_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index eab3410bf2..e4e7f2c451 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 8317d8251d..177b62b5ac 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index 2e948a9371..2312fd8c69 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index b72f5a28f6..c2880763a3 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -26,19 +26,12 @@ using namespace LAMMPS_NS; -enum{VECTOR,ARRAY}; - - -#define BIG 1.0e20 - /* ---------------------------------------------------------------------- */ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - idref(nullptr), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), - indices(nullptr), varatom(nullptr), vecglobal(nullptr) + Compute(lmp, narg, arg), indices(nullptr), varatom(nullptr), vecglobal(nullptr) { - if (narg < 5) error->all(FLERR,"Illegal compute global/atom command"); + if (narg < 5) utils::missing_cmd_args(FLERR,"compute global/atom", error); peratom_flag = 1; @@ -47,13 +40,13 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : int iarg = 3; ArgInfo argi(arg[iarg]); - whichref = argi.get_type(); - indexref = argi.get_index1(); - idref = argi.copy_name(); + reference.which = argi.get_type(); + reference.argindex = argi.get_index1(); + reference.id = argi.get_name(); - if ((whichref == ArgInfo::UNKNOWN) || (whichref == ArgInfo::NONE) + if ((reference.which == ArgInfo::UNKNOWN) || (reference.which == ArgInfo::NONE) || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal compute global/atom command"); + error->all(FLERR,"Illegal compute global/atom index property: {}", arg[iarg]); iarg++; @@ -68,24 +61,22 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : // parse values until one isn't recognized - which = new int[nargnew]; - argindex = new int[nargnew]; - ids = new char*[nargnew]; - value2index = new int[nargnew]; - nvalues = 0; + values.clear(); for (iarg = 0; iarg < nargnew; iarg++) { ArgInfo argi2(arg[iarg]); - which[nvalues] = argi2.get_type(); - argindex[nvalues] = argi2.get_index1(); - ids[nvalues] = argi2.copy_name(); + value_t val; + val.which = argi2.get_type(); + val.argindex = argi2.get_index1(); + val.id = argi2.get_name(); + val.val.c = nullptr; - if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE) + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi2.get_dim() > 1)) - error->all(FLERR,"Illegal compute slice command"); + error->all(FLERR,"Illegal compute global/atom global property: {}", arg[iarg]); - nvalues++; + values.push_back(val); } // if wildcard expansion occurred, free earg memory from expand_args() @@ -95,94 +86,97 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : memory->sfree(earg); } - // setup and error check both index arg and values + // setup and error check for both, index arg and values - if (whichref == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(idref); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute global/atom does not exist"); + if (reference.which == ArgInfo::COMPUTE) { + reference.val.c = modify->get_compute_by_id(reference.id); + if (!reference.val.c) + error->all(FLERR,"Compute ID {} for compute global/atom index", reference.id); - if (!modify->compute[icompute]->peratom_flag) - error->all(FLERR,"Compute global/atom compute does not " - "calculate a per-atom vector or array"); - if (indexref == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Compute global/atom compute does not " - "calculate a per-atom vector"); - if (indexref && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR,"Compute global/atom compute does not " - "calculate a per-atom array"); - if (indexref && indexref > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, - "Compute global/atom compute array is accessed out-of-range"); + if (!reference.val.c->peratom_flag) + error->all(FLERR,"Compute global/atom compute {} does not calculate a per-atom " + "vector or array", reference.id); + if ((reference.argindex == 0) && (reference.val.c->size_peratom_cols != 0)) + error->all(FLERR,"Compute global/atom compute {} does not calculate a per-atom " + "vector", reference.id); + if (reference.argindex && (reference.val.c->size_peratom_cols == 0)) + error->all(FLERR,"Compute global/atom compute does not calculate a per-atom " + "array", reference.id); + if (reference.argindex && (reference.argindex > reference.val.c->size_peratom_cols)) + error->all(FLERR, "Compute global/atom compute array {} is accessed out-of-range", + reference.id); - } else if (whichref == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(idref); - if (!ifix) - error->all(FLERR,"Fix ID {} for compute global/atom does not exist", idref); - if (!ifix->peratom_flag) - error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector or array", idref); - if (indexref == 0 && (ifix->size_peratom_cols != 0)) - error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector", idref); - if (indexref && (ifix->size_peratom_cols == 0)) - error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom array", idref); - if (indexref && indexref > ifix->size_peratom_cols) - error->all(FLERR, "Compute global/atom fix {} array is accessed out-of-range", idref); + } else if (reference.which == ArgInfo::FIX) { + reference.val.f =modify->get_fix_by_id(reference.id); + if (!reference.val.f) + error->all(FLERR,"Fix ID {} for compute global/atom does not exist", reference.id); + if (!reference.val.f->peratom_flag) + error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector " + "or array", reference.id); + if (reference.argindex == 0 && (reference.val.f->size_peratom_cols != 0)) + error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom vector", + reference.id); + if (reference.argindex && (reference.val.f->size_peratom_cols == 0)) + error->all(FLERR,"Compute global/atom fix {} does not calculate a per-atom array", + reference.id); + if (reference.argindex && (reference.argindex > reference.val.f->size_peratom_cols)) + error->all(FLERR, "Compute global/atom fix {} array is accessed out-of-range", reference.id); - } else if (whichref == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(idref); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute global/atom does not exist"); - if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Compute global/atom variable is not " - "atom-style variable"); + } else if (reference.which == ArgInfo::VARIABLE) { + reference.val.v = input->variable->find(reference.id.c_str()); + if (reference.val.v < 0) + error->all(FLERR,"Variable name {} for compute global/atom index does not exist", + reference.id); + if (input->variable->atomstyle(reference.val.v) == 0) + error->all(FLERR,"Compute global/atom index variable {} is not atom-style variable", + reference.id); } - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute global/atom does not exist"); - if (argindex[i] == 0) { - if (!modify->compute[icompute]->vector_flag) - error->all(FLERR,"Compute global/atom compute does not " - "calculate a global vector"); + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for compute global/atom does not exist", val.id); + if (val.argindex == 0) { + if (!val.val.c->vector_flag) + error->all(FLERR,"Compute ID {} for global/atom compute does not calculate " + "a global vector", val.id); } else { - if (!modify->compute[icompute]->array_flag) - error->all(FLERR,"Compute global/atom compute does not " - "calculate a global array"); - if (argindex[i] > modify->compute[icompute]->size_array_cols) - error->all(FLERR,"Compute global/atom compute array is " - "accessed out-of-range"); + if (!val.val.c->array_flag) + error->all(FLERR,"Compute ID {} for global/atom compute does not calculate " + "a global array", val.id); + if (val.argindex > val.val.c->size_array_cols) + error->all(FLERR,"Compute global/atom compute {} array is accessed out-of-range", val.id); } - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (!ifix) - error->all(FLERR,"Fix ID for compute global/atom does not exist"); - if (argindex[i] == 0) { - if (!ifix->vector_flag) - error->all(FLERR,"Compute global/atom fix {} does not calculate a global vector", ids[i]); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR,"Fix ID {} for compute global/atom does not exist", val.id); + if (val.argindex == 0) { + if (!val.val.f->vector_flag) + error->all(FLERR,"Fix ID {} for compute global/atom compute does not calculate " + "a global vector", val.id); } else { - if (!ifix->array_flag) - error->all(FLERR,"Compute global/atom fix {} does not calculate a global array", ids[i]); - if (argindex[i] > ifix->size_array_cols) - error->all(FLERR,"Compute global/atom fix {} array is accessed out-of-range", ids[i]); + if (!val.val.f->array_flag) + error->all(FLERR,"Fix ID {} for compute global/atom compute does not calculate " + "a global array", val.id); + if (val.argindex > val.val.f->size_array_cols) + error->all(FLERR,"Compute global/atom fix {} array is accessed out-of-range", val.id); } - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute global/atom does not exist"); - if (input->variable->vectorstyle(ivariable) == 0) - error->all(FLERR,"Compute global/atom variable is not vector-style variable"); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for compute global/atom does not exist", val.id); + if (input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR,"Compute global/atom variable {} is not vector-style variable", val.id); } } // this compute produces either a peratom vector or array - if (nvalues == 1) size_peratom_cols = 0; - else size_peratom_cols = nvalues; + if (values.size() == 1) size_peratom_cols = 0; + else size_peratom_cols = values.size(); nmax = maxvector = 0; vector_atom = nullptr; @@ -193,14 +187,6 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) : ComputeGlobalAtom::~ComputeGlobalAtom() { - delete [] idref; - - delete [] which; - delete [] argindex; - for (int m = 0; m < nvalues; m++) delete [] ids[m]; - delete [] ids; - delete [] value2index; - memory->destroy(indices); memory->destroy(varatom); memory->destroy(vecglobal); @@ -212,44 +198,38 @@ ComputeGlobalAtom::~ComputeGlobalAtom() void ComputeGlobalAtom::init() { - // set indices of all computes,fixes,variables + // store references of all computes, fixes, or variables - if (whichref == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(idref); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute global/atom does not exist"); - ref2index = icompute; - } else if (whichref == ArgInfo::FIX) { - int ifix = modify->find_fix(idref); - if (ifix < 0) - error->all(FLERR,"Fix ID for compute global/atom does not exist"); - ref2index = ifix; - } else if (whichref == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(idref); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute global/atom does not exist"); - ref2index = ivariable; + if (reference.which == ArgInfo::COMPUTE) { + reference.val.c = modify->get_compute_by_id(reference.id); + if (!reference.val.c) + error->all(FLERR,"Compute ID {} for compute global/atom index does not exist", reference.id); + } else if (reference.which == ArgInfo::FIX) { + reference.val.f = modify->get_fix_by_id(reference.id); + if (reference.val.f) + error->all(FLERR,"Fix ID {} for compute global/atom index does not exist", reference.id); + } else if (reference.which == ArgInfo::VARIABLE) { + reference.val.v = input->variable->find(reference.id.c_str()); + if (reference.val.v < 0) + error->all(FLERR,"Variable name {} for compute global/atom index does not exist", + reference.id); } - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute global/atom does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for compute global/atom does not exist", val.id); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for compute global/atom does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR,"Fix ID {} for compute global/atom does not exist", val.id); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute global/atom " - "does not exist"); - value2index[m] = ivariable; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for compute global/atom does not exist", val.id); } } } @@ -258,8 +238,6 @@ void ComputeGlobalAtom::init() void ComputeGlobalAtom::compute_peratom() { - int i,j; - invoked_peratom = update->ntimestep; // grow indices and output vector or array if necessary @@ -268,16 +246,16 @@ void ComputeGlobalAtom::compute_peratom() nmax = atom->nmax; memory->destroy(indices); memory->create(indices,nmax,"global/atom:indices"); - if (whichref == ArgInfo::VARIABLE) { + if (reference.which == ArgInfo::VARIABLE) { memory->destroy(varatom); memory->create(varatom,nmax,"global/atom:varatom"); } - if (nvalues == 1) { + if (values.size() == 1) { memory->destroy(vector_atom); memory->create(vector_atom,nmax,"global/atom:vector_atom"); } else { memory->destroy(array_atom); - memory->create(array_atom,nmax,nvalues,"global/atom:array_atom"); + memory->create(array_atom,nmax,values.size(),"global/atom:array_atom"); } } @@ -286,81 +264,79 @@ void ComputeGlobalAtom::compute_peratom() // indices are decremented from 1 to N -> 0 to N-1 int *mask = atom->mask; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; - if (whichref == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[ref2index]; + if (reference.which == ArgInfo::COMPUTE) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (!(reference.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + reference.val.c->compute_peratom(); + reference.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - if (indexref == 0) { - double *compute_vector = compute->vector_atom; - for (i = 0; i < nlocal; i++) + if (reference.argindex == 0) { + double *compute_vector = reference.val.c->vector_atom; + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) indices[i] = static_cast (compute_vector[i]) - 1; } else { - double **compute_array = compute->array_atom; - int im1 = indexref - 1; - for (i = 0; i < nlocal; i++) + double **compute_array = reference.val.c->array_atom; + int im1 = reference.argindex - 1; + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) indices[i] = static_cast (compute_array[i][im1]) - 1; } - } else if (whichref == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[ref2index]->peratom_freq) - error->all(FLERR,"Fix used in compute global/atom not " - "computed at compatible time"); - Fix *fix = modify->fix[ref2index]; + } else if (reference.which == ArgInfo::FIX) { + if (update->ntimestep % reference.val.f->peratom_freq) + error->all(FLERR,"Fix {} used in compute global/atom not computed at compatible time", + reference.id); - if (indexref == 0) { - double *fix_vector = fix->vector_atom; - for (i = 0; i < nlocal; i++) + if (reference.argindex == 0) { + double *fix_vector = reference.val.f->vector_atom; + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) indices[i] = static_cast (fix_vector[i]) - 1; } else { - double **fix_array = fix->array_atom; - int im1 = indexref - 1; - for (i = 0; i < nlocal; i++) + double **fix_array = reference.val.f->array_atom; + int im1 = reference.argindex - 1; + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) indices[i] = static_cast (fix_array[i][im1]) - 1; } - } else if (whichref == ArgInfo::VARIABLE) { - input->variable->compute_atom(ref2index,igroup,varatom,1,0); - for (i = 0; i < nlocal; i++) + } else if (reference.which == ArgInfo::VARIABLE) { + input->variable->compute_atom(reference.val.v, igroup, varatom, 1, 0); + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) indices[i] = static_cast (varatom[i]) - 1; } // loop over values to fill output vector or array - for (int m = 0; m < nvalues; m++) { + int m = 0; + for (auto &val : values) { // output = vector - if (argindex[m] == 0) { + if (val.argindex == 0) { int vmax; double *source; - if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[value2index[m]]; + if (val.which == ArgInfo::COMPUTE) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - source = compute->vector; - vmax = compute->size_vector; + source = val.val.c->vector; + vmax = val.val.c->size_vector; - } else if (which[m] == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[value2index[m]]->peratom_freq) - error->all(FLERR,"Fix used in compute global/atom not computed at compatible time"); - Fix *fix = modify->fix[value2index[m]]; - vmax = fix->size_vector; + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->peratom_freq) + error->all(FLERR,"Fix {} used in compute global/atom not computed at compatible time", + val.id); + vmax = reference.val.f->size_vector; if (vmax > maxvector) { maxvector = vmax; @@ -368,28 +344,28 @@ void ComputeGlobalAtom::compute_peratom() memory->create(vecglobal,maxvector,"global/atom:vecglobal"); } - for (i = 0; i < vmax; i++) - vecglobal[i] = fix->compute_vector(i); + for (int i = 0; i < vmax; i++) + vecglobal[i] = val.val.f->compute_vector(i); source = vecglobal; - } else if (which[m] == ArgInfo::VARIABLE) { - vmax = input->variable->compute_vector(value2index[m],&source); + } else if (val.which == ArgInfo::VARIABLE) { + vmax = input->variable->compute_vector(val.val.v, &source); } - if (nvalues == 1) { - for (i = 0; i < nlocal; i++) { + if (values.size() == 1) { + for (int i = 0; i < nlocal; i++) { vector_atom[i] = 0.0; if (mask[i] & groupbit) { - j = indices[i]; + int j = indices[i]; if (j >= 0 && j < vmax) vector_atom[i] = source[j]; } } } else { - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { array_atom[i][m] = 0.0; if (mask[i] & groupbit) { - j = indices[i]; + int j = indices[i]; if (j >= 0 && j < vmax) array_atom[i][m] = source[j]; } } @@ -400,18 +376,17 @@ void ComputeGlobalAtom::compute_peratom() } else { int vmax; double *source; - int col = argindex[m] - 1; + int col = val.argindex - 1; - if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[value2index[m]]; + if (val.which == ArgInfo::COMPUTE) { - if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { - compute->compute_array(); - compute->invoked_flag |= Compute::INVOKED_ARRAY; + if (!(val.val.c->invoked_flag & Compute::INVOKED_ARRAY)) { + val.val.c->compute_array(); + val.val.c->invoked_flag |= Compute::INVOKED_ARRAY; } - double **compute_array = compute->array; - vmax = compute->size_array_rows; + double **compute_array = val.val.c->array; + vmax = val.val.c->size_array_rows; if (vmax > maxvector) { maxvector = vmax; @@ -419,17 +394,16 @@ void ComputeGlobalAtom::compute_peratom() memory->create(vecglobal,maxvector,"global/atom:vecglobal"); } - for (i = 0; i < vmax; i++) + for (int i = 0; i < vmax; i++) vecglobal[i] = compute_array[i][col]; source = vecglobal; - } else if (which[m] == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[value2index[m]]->peratom_freq) - error->all(FLERR,"Fix used in compute global/atom not " - "computed at compatible time"); - Fix *fix = modify->fix[value2index[m]]; - vmax = fix->size_array_rows; + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->peratom_freq) + error->all(FLERR,"Fix {} used in compute global/atom not computed at compatible time", + val.id); + vmax = val.val.f->size_array_rows; if (vmax > maxvector) { maxvector = vmax; @@ -437,34 +411,35 @@ void ComputeGlobalAtom::compute_peratom() memory->create(vecglobal,maxvector,"global/atom:vecglobal"); } - for (i = 0; i < vmax; i++) - vecglobal[i] = fix->compute_array(i,col); + for (int i = 0; i < vmax; i++) + vecglobal[i] = val.val.f->compute_array(i,col); source = vecglobal; - } else if (which[m] == ArgInfo::VARIABLE) { - vmax = input->variable->compute_vector(value2index[m],&source); + } else if (val.which == ArgInfo::VARIABLE) { + vmax = input->variable->compute_vector(val.val.v, &source); } - if (nvalues == 1) { - for (i = 0; i < nlocal; i++) { + if (values.size() == 1) { + for (int i = 0; i < nlocal; i++) { vector_atom[i] = 0.0; if (mask[i] & groupbit) { - j = indices[i]; + int j = indices[i]; if (j >= 0 && j < vmax) vector_atom[i] = source[j]; } } } else { - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { array_atom[i][m] = 0.0; if (mask[i] & groupbit) { - j = indices[i]; + int j = indices[i]; if (j >= 0 && j < vmax) array_atom[i][m] = source[j]; } } } } } + ++m; } /* ---------------------------------------------------------------------- @@ -473,7 +448,7 @@ void ComputeGlobalAtom::compute_peratom() double ComputeGlobalAtom::memory_usage() { - double bytes = (double)nmax*nvalues * sizeof(double); + double bytes = (double)nmax*values.size() * sizeof(double); bytes += (double)nmax * sizeof(int); // indices if (varatom) bytes += (double)nmax * sizeof(double); // varatom bytes += (double)maxvector * sizeof(double); // vecglobal diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index 67b499dc3c..3a4808bddd 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,12 +33,18 @@ class ComputeGlobalAtom : public Compute { double memory_usage() override; protected: - int whichref, indexref, ref2index; - char *idref; - - int nvalues; - int *which, *argindex, *value2index; - char **ids; + struct value_t { + int which; + int argindex; + std::string id; + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + value_t reference; int nmax, maxvector; int *indices; diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index 2fcd3b9c22..31bbc81597 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_group_group.h b/src/compute_group_group.h index b813ca1e2c..3e66484368 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index 623f7b9c92..74220fb9f6 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_gyration.h b/src/compute_gyration.h index 4d014eb31a..3c061f1b85 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index 8dd28ca4e6..5432a15fa6 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index 0a560a3e39..c455f5a100 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index d363d0ae5d..b1d26b6b95 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 83a2c800c3..4fbc8f0827 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp index d2b426c5b3..36a38a48f8 100644 --- a/src/compute_improper.cpp +++ b/src/compute_improper.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_improper.h b/src/compute_improper.h index 3deb23db77..6e4237720a 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp index 7a80ce982a..48070a4f7c 100644 --- a/src/compute_improper_local.cpp +++ b/src/compute_improper_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index 899aaf17f5..26b6072421 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 275ef66071..ee94231c5b 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index 7ada8e634e..6ec318833a 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp index c515522195..e6525d6b4e 100644 --- a/src/compute_ke.cpp +++ b/src/compute_ke.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_ke.h b/src/compute_ke.h index d428aa71da..7fa530b333 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp index 3f0a0f85ab..2db93f81fe 100644 --- a/src/compute_ke_atom.cpp +++ b/src/compute_ke_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index e967ef9bc3..1653a2e8c6 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index 90d8f47b7a..8b7043e20d 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_msd.h b/src/compute_msd.h index 11ac804259..a273e9cf58 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 14f8786db5..cc718d1b53 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 5e745bb39a..7357f440a1 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 0378fa19ef..50c42b6501 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index 0184637595..cbd158c525 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index e224c0d509..7821d0683e 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index adf27a2faa..5fd3e7e6dd 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index 7e1b6fc062..7088787e6d 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pair.h b/src/compute_pair.h index 2a2f42f299..3c146749af 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp index 3176bb667b..f106e6a879 100644 --- a/src/compute_pair_local.cpp +++ b/src/compute_pair_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index 84adfaaf50..ce1459b8eb 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index 2385f1e94e..f4207408f9 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pe.h b/src/compute_pe.h index 0ad8097226..4df58c6475 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp index b1b62ec16d..2e1973ceca 100644 --- a/src/compute_pe_atom.cpp +++ b/src/compute_pe_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 03e04dfd1a..f1f3f9f2fa 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 53ac58e505..4c63505954 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_pressure.h b/src/compute_pressure.h index 8338922471..88d50471fa 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index f6ed867c63..fc7089fa01 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 0e551e2818..034b2901c2 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 46914ca358..909ffdbc9e 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index 0d299a6026..7339d6479a 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index b00535d5ed..c4f0c547a3 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 4b669ca72d..b1a9902f58 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index a5068b5acd..17fe450fe5 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_rdf.h b/src/compute_rdf.h index a8cdb6b89c..d2914ca6c6 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index c8426673ab..14c381c84d 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -15,6 +15,7 @@ #include "arg_info.h" #include "atom.h" +#include "comm.h" #include "domain.h" #include "error.h" #include "fix.h" @@ -34,16 +35,15 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), nvalues(0), which(nullptr), argindex(nullptr), flavor(nullptr), - value2index(nullptr), ids(nullptr), onevec(nullptr), replace(nullptr), indices(nullptr), + Compute(lmp, narg, arg), nvalues(0), onevec(nullptr), replace(nullptr), indices(nullptr), owner(nullptr), idregion(nullptr), region(nullptr), varatom(nullptr) { int iarg = 0; if (strcmp(style, "reduce") == 0) { - if (narg < 5) error->all(FLERR, "Illegal compute reduce command"); + if (narg < 5) utils::missing_cmd_args(FLERR, "compute reduce", error); iarg = 3; } else if (strcmp(style, "reduce/region") == 0) { - if (narg < 6) error->all(FLERR, "Illegal compute reduce/region command"); + if (narg < 6) utils::missing_cmd_args(FLERR, "compute reduce/region", error); if (!domain->get_region_by_id(arg[3])) error->all(FLERR, "Region {} for compute reduce/region does not exist", arg[3]); idregion = utils::strdup(arg[3]); @@ -67,11 +67,9 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg], "aveabs") == 0) mode = AVEABS; else - error->all(FLERR, "Illegal compute {} operation {}", style, arg[iarg]); + error->all(FLERR, "Unknown compute {} mode: {}", style, arg[iarg]); iarg++; - MPI_Comm_rank(world, &me); - // expand args if any have wildcard character "*" int expand = 0; @@ -81,95 +79,92 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (earg != &arg[iarg]) expand = 1; arg = earg; - // parse values until one isn't recognized + // parse values - which = new int[nargnew]; - argindex = new int[nargnew]; - flavor = new int[nargnew]; - ids = new char *[nargnew]; - value2index = new int[nargnew]; - for (int i = 0; i < nargnew; ++i) { - which[i] = argindex[i] = flavor[i] = value2index[i] = ArgInfo::UNKNOWN; - ids[i] = nullptr; - } + values.clear(); nvalues = 0; + for (int iarg = 0; iarg < nargnew; ++iarg) { + value_t val; - iarg = 0; - while (iarg < nargnew) { - ids[nvalues] = nullptr; + val.id = ""; + val.flavor = 0; + val.val.c = nullptr; if (strcmp(arg[iarg], "x") == 0) { - which[nvalues] = ArgInfo::X; - argindex[nvalues++] = 0; + val.which = ArgInfo::X; + val.argindex = 0; } else if (strcmp(arg[iarg], "y") == 0) { - which[nvalues] = ArgInfo::X; - argindex[nvalues++] = 1; + val.which = ArgInfo::X; + val.argindex = 1; } else if (strcmp(arg[iarg], "z") == 0) { - which[nvalues] = ArgInfo::X; - argindex[nvalues++] = 2; + val.which = ArgInfo::X; + val.argindex = 2; } else if (strcmp(arg[iarg], "vx") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 0; + val.which = ArgInfo::V; + val.argindex = 0; } else if (strcmp(arg[iarg], "vy") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 1; + val.which = ArgInfo::V; + val.argindex = 1; } else if (strcmp(arg[iarg], "vz") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 2; + val.which = ArgInfo::V; + val.argindex = 2; } else if (strcmp(arg[iarg], "fx") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 0; + val.which = ArgInfo::F; + val.argindex = 0; } else if (strcmp(arg[iarg], "fy") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 1; + val.which = ArgInfo::F; + val.argindex = 1; } else if (strcmp(arg[iarg], "fz") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 2; + val.which = ArgInfo::F; + val.argindex = 2; } else { ArgInfo argi(arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); - if ((which[nvalues] == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR, "Illegal compute reduce command"); + if ((val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) + error->all(FLERR, "Illegal compute {} argument: {}", style, arg[iarg]); - if (which[nvalues] == ArgInfo::NONE) break; - nvalues++; + if (val.which == ArgInfo::NONE) break; } - - iarg++; + values.push_back(val); } // optional args + nvalues = values.size(); replace = new int[nvalues]; - for (int i = 0; i < nvalues; i++) replace[i] = -1; + for (int i = 0; i < nvalues; ++i) replace[i] = -1; + std::string mycmd = "compute "; + mycmd += style; - while (iarg < nargnew) { + for (int iarg = nvalues; iarg < nargnew; iarg++) { if (strcmp(arg[iarg], "replace") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal compute reduce command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, mycmd + " replace", error); if (mode != MINN && mode != MAXX) - error->all(FLERR, "Compute reduce replace requires min or max mode"); + error->all(FLERR, "Compute {} replace requires min or max mode", style); int col1 = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; int col2 = utils::inumeric(FLERR, arg[iarg + 2], false, lmp) - 1; - if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues) - error->all(FLERR, "Illegal compute reduce command"); - if (col1 == col2) error->all(FLERR, "Illegal compute reduce command"); - if (replace[col1] >= 0 || replace[col2] >= 0) - error->all(FLERR, "Invalid replace values in compute reduce"); + if ((col1 < 0) || (col1 >= nvalues)) + error->all(FLERR, "Invalid compute {} replace first column index {}", style, col1); + if ((col2 < 0) || (col2 >= nvalues)) + error->all(FLERR, "Invalid compute {} replace second column index {}", style, col2); + if (col1 == col2) error->all(FLERR, "Compute {} replace columns must be different"); + if ((replace[col1] >= 0) || (replace[col2] >= 0)) + error->all(FLERR, "Compute {} replace column already used for another replacement"); replace[col1] = col2; - iarg += 3; + iarg += 2; } else - error->all(FLERR, "Illegal compute reduce command"); + error->all(FLERR, "Unknown compute {} keyword: {}", style, arg[iarg]); } - // delete replace if not set + // delete replace list if not set int flag = 0; for (int i = 0; i < nvalues; i++) @@ -188,68 +183,67 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : // setup and error check - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F) - flavor[i] = PERATOM; + for (auto &val : values) { + if (val.which == ArgInfo::X || val.which == ArgInfo::V || val.which == ArgInfo::F) + val.flavor = PERATOM; - else if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) error->all(FLERR, "Compute ID for compute reduce does not exist"); - if (modify->compute[icompute]->peratom_flag) { - flavor[i] = PERATOM; - if (argindex[i] == 0 && modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR, - "Compute reduce compute does not " - "calculate a per-atom vector"); - if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR, - "Compute reduce compute does not " - "calculate a per-atom array"); - if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, "Compute reduce compute array is accessed out-of-range"); - } else if (modify->compute[icompute]->local_flag) { - flavor[i] = LOCAL; - if (argindex[i] == 0 && modify->compute[icompute]->size_local_cols != 0) - error->all(FLERR, - "Compute reduce compute does not " - "calculate a local vector"); - if (argindex[i] && modify->compute[icompute]->size_local_cols == 0) - error->all(FLERR, - "Compute reduce compute does not " - "calculate a local array"); - if (argindex[i] && argindex[i] > modify->compute[icompute]->size_local_cols) - error->all(FLERR, "Compute reduce compute array is accessed out-of-range"); + else if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for compute {} does not exist", val.id, style); + if (val.val.c->peratom_flag) { + val.flavor = PERATOM; + if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) + error->all(FLERR, "Compute {} compute {} does not calculate a per-atom vector", style, + val.id); + if (val.argindex && val.val.c->size_peratom_cols == 0) + error->all(FLERR, "Compute {} compute {} does not calculate a per-atom array", style, + val.id); + if (val.argindex && val.argindex > val.val.c->size_peratom_cols) + error->all(FLERR, "Compute {} compute {} array is accessed out-of-range", style, val.id); + } else if (val.val.c->local_flag) { + val.flavor = LOCAL; + if (val.argindex == 0 && val.val.c->size_local_cols != 0) + error->all(FLERR, "Compute {} compute {} does not calculate a local vector", style, + val.id); + if (val.argindex && val.val.c->size_local_cols == 0) + error->all(FLERR, "Compute {} compute {} does not calculate a local array", style, + val.id); + if (val.argindex && val.argindex > val.val.c->size_local_cols) + error->all(FLERR, "Compute {} compute {} array is accessed out-of-range", style, val.id); } else - error->all(FLERR, "Compute reduce compute calculates global values"); + error->all(FLERR, "Compute {} compute {} calculates global values", style, val.id); - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (!ifix) error->all(FLERR, "Fix ID {} for compute reduce does not exist", ids[i]); - if (ifix->peratom_flag) { - flavor[i] = PERATOM; - if (argindex[i] == 0 && (ifix->size_peratom_cols != 0)) - error->all(FLERR, "Compute reduce fix {} does not calculate a per-atom vector", ids[i]); - if (argindex[i] && (ifix->size_peratom_cols == 0)) - error->all(FLERR, "Compute reduce fix {} does not calculate a per-atom array", ids[i]); - if (argindex[i] && (argindex[i] > ifix->size_peratom_cols)) - error->all(FLERR, "Compute reduce fix {} array is accessed out-of-range", ids[i]); - } else if (ifix->local_flag) { - flavor[i] = LOCAL; - if (argindex[i] == 0 && (ifix->size_local_cols != 0)) - error->all(FLERR, "Compute reduce fix {} does not calculate a local vector", ids[i]); - if (argindex[i] && (ifix->size_local_cols == 0)) - error->all(FLERR, "Compute reduce fix {} does not calculate a local array", ids[i]); - if (argindex[i] && (argindex[i] > ifix->size_local_cols)) - error->all(FLERR, "Compute reduce fix {} array is accessed out-of-range", ids[i]); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for compute {} does not exist", val.id, style); + if (val.val.f->peratom_flag) { + val.flavor = PERATOM; + if (val.argindex == 0 && (val.val.f->size_peratom_cols != 0)) + error->all(FLERR, "Compute {} fix {} does not calculate a per-atom vector", style, + val.id); + if (val.argindex && (val.val.f->size_peratom_cols == 0)) + error->all(FLERR, "Compute {} fix {} does not calculate a per-atom array", style, val.id); + if (val.argindex && (val.argindex > val.val.f->size_peratom_cols)) + error->all(FLERR, "Compute {} fix {} array is accessed out-of-range", style, val.id); + } else if (val.val.f->local_flag) { + val.flavor = LOCAL; + if (val.argindex == 0 && (val.val.f->size_local_cols != 0)) + error->all(FLERR, "Compute {} fix {} does not calculate a local vector", style, val.id); + if (val.argindex && (val.val.f->size_local_cols == 0)) + error->all(FLERR, "Compute {} fix {} does not calculate a local array", style, val.id); + if (val.argindex && (val.argindex > val.val.f->size_local_cols)) + error->all(FLERR, "Compute {} fix {} array is accessed out-of-range", style, val.id); } else - error->all(FLERR, "Compute reduce fix {} calculates global values", ids[i]); + error->all(FLERR, "Compute {} fix {} calculates global values", style, val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) error->all(FLERR, "Variable name for compute reduce does not exist"); - if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR, "Compute reduce variable is not atom-style variable"); - flavor[i] = PERATOM; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for compute {} does not exist", val.id, style); + if (input->variable->atomstyle(val.val.v) == 0) + error->all(FLERR, "Compute {} variable {} is not atom-style variable", style, val.id); + val.flavor = PERATOM; } } @@ -284,12 +278,6 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : ComputeReduce::~ComputeReduce() { - delete[] which; - delete[] argindex; - delete[] flavor; - for (int m = 0; m < nvalues; m++) delete[] ids[m]; - delete[] ids; - delete[] value2index; delete[] replace; delete[] idregion; @@ -307,24 +295,21 @@ void ComputeReduce::init() { // set indices of all computes,fixes,variables - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) error->all(FLERR, "Compute ID for compute reduce does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for compute {} does not exist", val.id, style); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) error->all(FLERR, "Fix ID for compute reduce does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for compute {} does not exist", val.id, style); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) error->all(FLERR, "Variable name for compute reduce does not exist"); - value2index[m] = ivariable; - - } else - value2index[m] = ArgInfo::UNKNOWN; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for compute {} does not exist", val.id, style); + } } // set index and check validity of region @@ -383,14 +368,14 @@ void ComputeReduce::compute_vector() for (int m = 0; m < nvalues; m++) if (replace[m] < 0) { pairme.value = onevec[m]; - pairme.proc = me; + pairme.proc = comm->me; MPI_Allreduce(&pairme, &pairall, 1, MPI_DOUBLE_INT, MPI_MINLOC, world); vector[m] = pairall.value; owner[m] = pairall.proc; } for (int m = 0; m < nvalues; m++) if (replace[m] >= 0) { - if (me == owner[replace[m]]) vector[m] = compute_one(m, indices[replace[m]]); + if (comm->me == owner[replace[m]]) vector[m] = compute_one(m, indices[replace[m]]); MPI_Bcast(&vector[m], 1, MPI_DOUBLE, owner[replace[m]], world); } } @@ -404,14 +389,14 @@ void ComputeReduce::compute_vector() for (int m = 0; m < nvalues; m++) if (replace[m] < 0) { pairme.value = onevec[m]; - pairme.proc = me; + pairme.proc = comm->me; MPI_Allreduce(&pairme, &pairall, 1, MPI_DOUBLE_INT, MPI_MAXLOC, world); vector[m] = pairall.value; owner[m] = pairall.proc; } for (int m = 0; m < nvalues; m++) if (replace[m] >= 0) { - if (me == owner[replace[m]]) vector[m] = compute_one(m, indices[replace[m]]); + if (comm->me == owner[replace[m]]) vector[m] = compute_one(m, indices[replace[m]]); MPI_Bcast(&vector[m], 1, MPI_DOUBLE, owner[replace[m]], world); } } @@ -436,24 +421,21 @@ void ComputeReduce::compute_vector() double ComputeReduce::compute_one(int m, int flag) { - int i; - // invoke the appropriate attribute,compute,fix,variable // for flag = -1, compute scalar quantity by scanning over atom properties // only include atoms in group for atom properties and per-atom quantities index = -1; - int vidx = value2index[m]; + auto &val = values[m]; // initialization in case it has not yet been run, e.g. when // the compute was invoked right after it has been created - if (vidx == ArgInfo::UNKNOWN) { - init(); - vidx = value2index[m]; + if ((val.which == ArgInfo::COMPUTE) || (val.which == ArgInfo::FIX)) { + if (val.val.c == nullptr) init(); } - int aidx = argindex[m]; + int aidx = val.argindex; int *mask = atom->mask; int nlocal = atom->nlocal; @@ -461,77 +443,76 @@ double ComputeReduce::compute_one(int m, int flag) if (mode == MINN) one = BIG; if (mode == MAXX) one = -BIG; - if (which[m] == ArgInfo::X) { + if (val.which == ArgInfo::X) { double **x = atom->x; if (flag < 0) { - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, x[i][aidx], i); } else one = x[flag][aidx]; - } else if (which[m] == ArgInfo::V) { + } else if (val.which == ArgInfo::V) { double **v = atom->v; if (flag < 0) { - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, v[i][aidx], i); } else one = v[flag][aidx]; - } else if (which[m] == ArgInfo::F) { + } else if (val.which == ArgInfo::F) { double **f = atom->f; if (flag < 0) { - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, f[i][aidx], i); } else one = f[flag][aidx]; // invoke compute if not previously invoked - } else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[vidx]; + } else if (val.which == ArgInfo::COMPUTE) { - if (flavor[m] == PERATOM) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (val.flavor == PERATOM) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } if (aidx == 0) { - double *comp_vec = compute->vector_atom; + double *comp_vec = val.val.c->vector_atom; int n = nlocal; if (flag < 0) { - for (i = 0; i < n; i++) + for (int i = 0; i < n; i++) if (mask[i] & groupbit) combine(one, comp_vec[i], i); } else one = comp_vec[flag]; } else { - double **carray_atom = compute->array_atom; + double **carray_atom = val.val.c->array_atom; int n = nlocal; int aidxm1 = aidx - 1; if (flag < 0) { - for (i = 0; i < n; i++) + for (int i = 0; i < n; i++) if (mask[i] & groupbit) combine(one, carray_atom[i][aidxm1], i); } else one = carray_atom[flag][aidxm1]; } - } else if (flavor[m] == LOCAL) { - if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) { - compute->compute_local(); - compute->invoked_flag |= Compute::INVOKED_LOCAL; + } else if (val.flavor == LOCAL) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_LOCAL)) { + val.val.c->compute_local(); + val.val.c->invoked_flag |= Compute::INVOKED_LOCAL; } if (aidx == 0) { - double *comp_vec = compute->vector_local; - int n = compute->size_local_rows; + double *comp_vec = val.val.c->vector_local; + int n = val.val.c->size_local_rows; if (flag < 0) - for (i = 0; i < n; i++) combine(one, comp_vec[i], i); + for (int i = 0; i < n; i++) combine(one, comp_vec[i], i); else one = comp_vec[flag]; } else { - double **carray_local = compute->array_local; - int n = compute->size_local_rows; + double **carray_local = val.val.c->array_local; + int n = val.val.c->size_local_rows; int aidxm1 = aidx - 1; if (flag < 0) - for (i = 0; i < n; i++) combine(one, carray_local[i][aidxm1], i); + for (int i = 0; i < n; i++) combine(one, carray_local[i][aidxm1], i); else one = carray_local[flag][aidxm1]; } @@ -539,46 +520,42 @@ double ComputeReduce::compute_one(int m, int flag) // access fix fields, check if fix frequency is a match - } else if (which[m] == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[vidx]->peratom_freq) - error->all(FLERR, - "Fix used in compute reduce not " - "computed at compatible time"); - Fix *fix = modify->fix[vidx]; + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->peratom_freq) + error->all(FLERR, "Fix {} used in compute {} not computed at compatible time", val.id, style); - if (flavor[m] == PERATOM) { + if (val.flavor == PERATOM) { if (aidx == 0) { - double *fix_vector = fix->vector_atom; - int n = nlocal; + double *fix_vector = val.val.f->vector_atom; if (flag < 0) { - for (i = 0; i < n; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, fix_vector[i], i); } else one = fix_vector[flag]; } else { - double **fix_array = fix->array_atom; + double **fix_array = val.val.f->array_atom; int aidxm1 = aidx - 1; if (flag < 0) { - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, fix_array[i][aidxm1], i); } else one = fix_array[flag][aidxm1]; } - } else if (flavor[m] == LOCAL) { + } else if (val.flavor == LOCAL) { if (aidx == 0) { - double *fix_vector = fix->vector_local; - int n = fix->size_local_rows; + double *fix_vector = val.val.f->vector_local; + int n = val.val.f->size_local_rows; if (flag < 0) - for (i = 0; i < n; i++) combine(one, fix_vector[i], i); + for (int i = 0; i < n; i++) combine(one, fix_vector[i], i); else one = fix_vector[flag]; } else { - double **fix_array = fix->array_local; - int n = fix->size_local_rows; + double **fix_array = val.val.f->array_local; + int n = val.val.f->size_local_rows; int aidxm1 = aidx - 1; if (flag < 0) - for (i = 0; i < n; i++) combine(one, fix_array[i][aidxm1], i); + for (int i = 0; i < n; i++) combine(one, fix_array[i][aidxm1], i); else one = fix_array[flag][aidxm1]; } @@ -586,16 +563,16 @@ double ComputeReduce::compute_one(int m, int flag) // evaluate atom-style variable - } else if (which[m] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { if (atom->nmax > maxatom) { maxatom = atom->nmax; memory->destroy(varatom); memory->create(varatom, maxatom, "reduce:varatom"); } - input->variable->compute_atom(vidx, igroup, varatom, 1, 0); + input->variable->compute_atom(val.val.v, igroup, varatom, 1, 0); if (flag < 0) { - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) combine(one, varatom[i], i); } else one = varatom[flag]; @@ -608,31 +585,28 @@ double ComputeReduce::compute_one(int m, int flag) bigint ComputeReduce::count(int m) { - int vidx = value2index[m]; - - if (which[m] == ArgInfo::X || which[m] == ArgInfo::V || which[m] == ArgInfo::F) + auto &val = values[m]; + if ((val.which == ArgInfo::X) || (val.which == ArgInfo::V) || (val.which == ArgInfo::F)) return group->count(igroup); - else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[vidx]; - if (flavor[m] == PERATOM) { + else if (val.which == ArgInfo::COMPUTE) { + if (val.flavor == PERATOM) { return group->count(igroup); - } else if (flavor[m] == LOCAL) { - bigint ncount = compute->size_local_rows; + } else if (val.flavor == LOCAL) { + bigint ncount = val.val.c->size_local_rows; bigint ncountall; MPI_Allreduce(&ncount, &ncountall, 1, MPI_LMP_BIGINT, MPI_SUM, world); return ncountall; } - } else if (which[m] == ArgInfo::FIX) { - Fix *fix = modify->fix[vidx]; - if (flavor[m] == PERATOM) { + } else if (val.which == ArgInfo::FIX) { + if (val.flavor == PERATOM) { return group->count(igroup); - } else if (flavor[m] == LOCAL) { - bigint ncount = fix->size_local_rows; + } else if (val.flavor == LOCAL) { + bigint ncount = val.val.f->size_local_rows; bigint ncountall; MPI_Allreduce(&ncount, &ncountall, 1, MPI_LMP_BIGINT, MPI_SUM, world); return ncountall; } - } else if (which[m] == ArgInfo::VARIABLE) + } else if (val.which == ArgInfo::VARIABLE) return group->count(igroup); bigint dummy = 0; diff --git a/src/compute_reduce.h b/src/compute_reduce.h index dc4ee1ef2c..74313514f0 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -37,30 +37,38 @@ class ComputeReduce : public Compute { double memory_usage() override; protected: - int me; int mode, nvalues; - int *which, *argindex, *flavor, *value2index; - char **ids; + struct value_t { + int which; + int argindex; + std::string id; + int flavor; + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; double *onevec; int *replace, *indices, *owner; + int index; char *idregion; class Region *region; int maxatom; double *varatom; - struct Pair { + struct valpair { double value; int proc; }; - Pair pairme, pairall; + valpair pairme, pairall; virtual double compute_one(int, int); virtual bigint count(int); void combine(double &, double, int); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index 11604998c8..bafffed038 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -30,19 +30,17 @@ using namespace LAMMPS_NS; -enum{SUM,MINN,MAXX}; - +enum{ SUM, MINN, MAXX }; #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - which(nullptr), argindex(nullptr), value2index(nullptr), idchunk(nullptr), ids(nullptr), - vlocal(nullptr), vglobal(nullptr), alocal(nullptr), aglobal(nullptr), varatom(nullptr) + Compute(lmp, narg, arg), idchunk(nullptr), vlocal(nullptr), vglobal(nullptr), + alocal(nullptr), aglobal(nullptr), varatom(nullptr), cchunk(nullptr), ichunk(nullptr) { - if (narg < 6) error->all(FLERR,"Illegal compute reduce/chunk command"); + if (narg < 6) utils::missing_cmd_args(FLERR,"compute reduce/chunk", error); // ID of compute chunk/atom @@ -54,7 +52,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[4],"sum") == 0) mode = SUM; else if (strcmp(arg[4],"min") == 0) mode = MINN; else if (strcmp(arg[4],"max") == 0) mode = MAXX; - else error->all(FLERR,"Illegal compute reduce/chunk command"); + else error->all(FLERR,"Unknown compute reduce/chunk mode: {}", arg[4]); int iarg = 5; @@ -67,30 +65,22 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : if (earg != &arg[iarg]) expand = 1; arg = earg; - // parse values until one isn't recognized - - which = new int[nargnew]; - argindex = new int[nargnew]; - ids = new char*[nargnew]; - value2index = new int[nargnew]; - for (int i=0; i < nargnew; ++i) { - which[i] = argindex[i] = value2index[i] = ArgInfo::UNKNOWN; - ids[i] = nullptr; - } - nvalues = 0; + // parse values + values.clear(); for (iarg = 0; iarg < nargnew; iarg++) { ArgInfo argi(arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + value_t val; + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); + val.val.c = nullptr; - if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE) - || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal compute reduce/chunk command"); + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) + error->all(FLERR,"Illegal compute reduce/chunk argument: {}", arg[iarg]); - nvalues++; + values.push_back(val); } // if wildcard expansion occurred, free earg memory from expand_args() @@ -102,58 +92,55 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : // error check - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute reduce/chunk does not exist"); - if (!modify->compute[icompute]->peratom_flag) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate per-atom values"); - if (argindex[i] == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate a per-atom vector"); - if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate a per-atom array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, - "Compute reduce/chunk compute array is accessed out-of-range"); + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for compute reduce/chunk does not exist", val.id); + if (!val.val.c->peratom_flag) + error->all(FLERR,"Compute reduce/chunk compute {} does not calculate per-atom values", + val.id); + if ((val.argindex == 0) && (val.val.c->size_peratom_cols != 0)) + error->all(FLERR,"Compute reduce/chunk compute {} does not calculate a per-atom vector", + val.id); + if (val.argindex && (val.val.c->size_peratom_cols == 0)) + error->all(FLERR,"Compute reduce/chunk compute {} does not calculate a per-atom array", + val.id); + if (val.argindex && (val.argindex > val.val.c->size_peratom_cols)) + error->all(FLERR, "Compute reduce/chunk compute array {} is accessed out-of-range", val.id); - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (!ifix) - error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", ids[i]); - if (!ifix->peratom_flag) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate per-atom values", ids[i]); - if ((argindex[i] == 0) && (ifix->size_peratom_cols != 0)) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom vector", ids[i]); - if (argindex[i] && (ifix->size_peratom_cols == 0)) - error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom array", ids[i]); - if (argindex[i] && (argindex[i] > ifix->size_peratom_cols)) - error->all(FLERR,"Compute reduce/chunk fix {} array is accessed out-of-range", ids[i]); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", val.id); + if (!val.val.f->peratom_flag) + error->all(FLERR,"Compute reduce/chunk fix {} does not calculate per-atom values", val.id); + if ((val.argindex == 0) && (val.val.f->size_peratom_cols != 0)) + error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom vector", val.id); + if (val.argindex && (val.val.f->size_peratom_cols == 0)) + error->all(FLERR,"Compute reduce/chunk fix {} does not calculate a per-atom array", val.id); + if (val.argindex && (val.argindex > val.val.f->size_peratom_cols)) + error->all(FLERR,"Compute reduce/chunk fix {} array is accessed out-of-range", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute reduce/chunk does not exist"); - if (input->variable->atomstyle(ivariable) == 0) + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for compute reduce/chunk does not exist", val.id); + if (input->variable->atomstyle(val.val.v) == 0) error->all(FLERR,"Compute reduce/chunk variable is not atom-style variable"); } } // this compute produces either a vector or array - if (nvalues == 1) { + if (values.size() == 1) { vector_flag = 1; size_vector_variable = 1; extvector = 0; } else { array_flag = 1; size_array_rows_variable = 1; - size_array_cols = nvalues; + size_array_cols = values.size(); extarray = 0; } @@ -175,13 +162,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : ComputeReduceChunk::~ComputeReduceChunk() { - delete [] idchunk; - - delete [] which; - delete [] argindex; - for (int m = 0; m < nvalues; m++) delete [] ids[m]; - delete [] ids; - delete [] value2index; + delete[] idchunk; memory->destroy(vlocal); memory->destroy(vglobal); @@ -199,24 +180,21 @@ void ComputeReduceChunk::init() // set indices of all computes,fixes,variables - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute reduce/chunk does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for compute reduce/chunk does not exist", val.id); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for compute reduce/chunk does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR,"Fix ID {} for compute reduce/chunk does not exist", val.id); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute reduce/chunk does not exist"); - value2index[m] = ivariable; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for compute reduce/chunk does not exist", val.id); } } } @@ -225,13 +203,10 @@ void ComputeReduceChunk::init() void ComputeReduceChunk::init_chunk() { - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for " - "compute reduce/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); - if (strcmp(cchunk->style,"chunk/atom") != 0) - error->all(FLERR,"Compute reduce/chunk does not use chunk/atom compute"); + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (!cchunk) + error->all(FLERR,"Compute chunk/atom {} does not exist or is incorrect style for " + "compute reduce/chunk", idchunk); } /* ---------------------------------------------------------------------- */ @@ -295,26 +270,23 @@ void ComputeReduceChunk::compute_array() memory->destroy(alocal); memory->destroy(aglobal); maxchunk = nchunk; - memory->create(alocal,maxchunk,nvalues,"reduce/chunk:alocal"); - memory->create(aglobal,maxchunk,nvalues,"reduce/chunk:aglobal"); + memory->create(alocal,maxchunk,values.size(),"reduce/chunk:alocal"); + memory->create(aglobal,maxchunk,values.size(),"reduce/chunk:aglobal"); array = aglobal; } // perform local reduction of all peratom values - for (int m = 0; m < nvalues; m++) compute_one(m,&alocal[0][m],nvalues); + for (std::size_t m = 0; m < values.size(); m++) compute_one(m,&alocal[0][m],values.size()); // reduce the per-chunk values across all procs if (mode == SUM) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*nvalues, - MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_SUM,world); else if (mode == MINN) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*nvalues, - MPI_DOUBLE,MPI_MIN,world); + MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_MIN,world); else if (mode == MAXX) - MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*nvalues, - MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*values.size(),MPI_DOUBLE,MPI_MAX,world); } /* ---------------------------------------------------------------------- */ @@ -323,7 +295,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) { // initialize per-chunk values in accumulation vector - for (int i = 0; i < nvalues*nchunk; i += nstride) vchunk[i] = initvalue; + for (std::size_t i = 0; i < values.size()*nchunk; i += nstride) vchunk[i] = initvalue; // loop over my atoms // use peratom input and chunk ID of each atom to update vector @@ -331,27 +303,22 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) int *mask = atom->mask; int nlocal = atom->nlocal; + auto &val = values[m]; int index = -1; - int vidx = value2index[m]; // initialization in case it has not yet been run, e.g. when // the compute was invoked right after it has been created - if (vidx == ArgInfo::UNKNOWN) { - init(); - vidx = value2index[m]; - } + if (val.val.c == nullptr) init(); - if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[vidx]; - - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (val.which == ArgInfo::COMPUTE) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - if (argindex[m] == 0) { - double *vcompute = compute->vector_atom; + if (val.argindex == 0) { + double *vcompute = val.val.c->vector_atom; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; @@ -359,8 +326,8 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) combine(vchunk[index*nstride],vcompute[i]); } } else { - double **acompute = compute->array_atom; - int argindexm1 = argindex[m] - 1; + double **acompute = val.val.c->array_atom; + int argindexm1 = val.argindex - 1; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; @@ -371,13 +338,12 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) // access fix fields, check if fix frequency is a match - } else if (which[m] == ArgInfo::FIX) { - Fix *fix = modify->fix[vidx]; - if (update->ntimestep % fix->peratom_freq) + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->peratom_freq) error->all(FLERR,"Fix used in compute reduce/chunk not computed at compatible time"); - if (argindex[m] == 0) { - double *vfix = fix->vector_atom; + if (val.argindex == 0) { + double *vfix = val.val.f->vector_atom; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; @@ -385,8 +351,8 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) combine(vchunk[index*nstride],vfix[i]); } } else { - double **afix = fix->array_atom; - int argindexm1 = argindex[m] - 1; + double **afix = val.val.f->array_atom; + int argindexm1 = val.argindex - 1; for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; @@ -397,14 +363,14 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) // evaluate atom-style variable - } else if (which[m] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { if (atom->nmax > maxatom) { memory->destroy(varatom); maxatom = atom->nmax; memory->create(varatom,maxatom,"reduce/chunk:varatom"); } - input->variable->compute_atom(vidx,igroup,varatom,1,0); + input->variable->compute_atom(val.val.v,igroup,varatom,1,0); for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; @@ -449,11 +415,8 @@ void ComputeReduceChunk::lock_enable() void ComputeReduceChunk::lock_disable() { - int icompute = modify->find_compute(idchunk); - if (icompute >= 0) { - cchunk = dynamic_cast(modify->compute[icompute]); - cchunk->lockcount--; - } + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (cchunk) cchunk->lockcount--; } /* ---------------------------------------------------------------------- @@ -491,7 +454,7 @@ void ComputeReduceChunk::unlock(Fix *fixptr) double ComputeReduceChunk::memory_usage() { double bytes = (bigint) maxatom * sizeof(double); - if (nvalues == 1) bytes += (double) maxchunk * 2 * sizeof(double); - else bytes += (double) maxchunk * nvalues * 2 * sizeof(double); + if (values.size() == 1) bytes += (double) maxchunk * 2 * sizeof(double); + else bytes += (double) maxchunk * values.size() * 2 * sizeof(double); return bytes; } diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 4c83093c6b..505e2b4a21 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -41,12 +41,21 @@ class ComputeReduceChunk : public Compute { double memory_usage() override; private: - int mode, nvalues; - int *which, *argindex, *value2index; - char *idchunk; - char **ids; + struct value_t { + int which; + int argindex; + std::string id; + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; - int nchunk; + char *idchunk; + + int mode, nchunk; int maxchunk, maxatom; double initvalue; double *vlocal, *vglobal; @@ -60,8 +69,6 @@ class ComputeReduceChunk : public Compute { void compute_one(int, double *, int); void combine(double &, double); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index f8a92c7bf3..f79e160684 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -55,62 +55,58 @@ double ComputeReduceRegion::compute_one(int m, int flag) // only include atoms in group index = -1; + auto &val = values[m]; + + // initialization in case it has not yet been run, e.g. when + // the compute was invoked right after it has been created + if ((val.which == ArgInfo::COMPUTE) || (val.which == ArgInfo::FIX)) { + if (val.val.c == nullptr) init(); + } + + int aidx = val.argindex; double **x = atom->x; int *mask = atom->mask; int nlocal = atom->nlocal; - int n = value2index[m]; - - // initialization in case it has not yet been run, - // e.g. when invoked - if (n == ArgInfo::UNKNOWN) { - init(); - n = value2index[m]; - } - - int j = argindex[m]; - double one = 0.0; if (mode == MINN) one = BIG; if (mode == MAXX) one = -BIG; - if (which[m] == ArgInfo::X) { + if (val.which == ArgInfo::X) { if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) - combine(one, x[i][j], i); + combine(one, x[i][aidx], i); } else - one = x[flag][j]; - } else if (which[m] == ArgInfo::V) { + one = x[flag][aidx]; + } else if (val.which == ArgInfo::V) { double **v = atom->v; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) - combine(one, v[i][j], i); + combine(one, v[i][aidx], i); } else - one = v[flag][j]; - } else if (which[m] == ArgInfo::F) { + one = v[flag][aidx]; + } else if (val.which == ArgInfo::F) { double **f = atom->f; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) - combine(one, f[i][j], i); + combine(one, f[i][aidx], i); } else - one = f[flag][j]; + one = f[flag][aidx]; // invoke compute if not previously invoked - } else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[n]; - - if (flavor[m] == PERATOM) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + } else if (val.which == ArgInfo::COMPUTE) { + if (val.flavor == PERATOM) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - if (j == 0) { - double *compute_vector = compute->vector_atom; + if (aidx == 0) { + double *compute_vector = val.val.c->vector_atom; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) @@ -118,48 +114,48 @@ double ComputeReduceRegion::compute_one(int m, int flag) } else one = compute_vector[flag]; } else { - double **compute_array = compute->array_atom; - int jm1 = j - 1; + double **compute_array = val.val.c->array_atom; + int aidxm1 = aidx - 1; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) - combine(one, compute_array[i][jm1], i); + combine(one, compute_array[i][aidxm1], i); } else - one = compute_array[flag][jm1]; + one = compute_array[flag][aidxm1]; } - } else if (flavor[m] == LOCAL) { - if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) { - compute->compute_local(); - compute->invoked_flag |= Compute::INVOKED_LOCAL; + } else if (val.flavor == LOCAL) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_LOCAL)) { + val.val.c->compute_local(); + val.val.c->invoked_flag |= Compute::INVOKED_LOCAL; } - if (j == 0) { - double *compute_vector = compute->vector_local; + if (aidx == 0) { + double *compute_vector = val.val.c->vector_local; if (flag < 0) - for (int i = 0; i < compute->size_local_rows; i++) combine(one, compute_vector[i], i); + for (int i = 0; i < val.val.c->size_local_rows; i++) combine(one, compute_vector[i], i); else one = compute_vector[flag]; } else { - double **compute_array = compute->array_local; - int jm1 = j - 1; + double **compute_array = val.val.c->array_local; + int aidxm1 = aidx - 1; if (flag < 0) - for (int i = 0; i < compute->size_local_rows; i++) combine(one, compute_array[i][jm1], i); + for (int i = 0; i < val.val.c->size_local_rows; i++) + combine(one, compute_array[i][aidxm1], i); else - one = compute_array[flag][jm1]; + one = compute_array[flag][aidxm1]; } } // check if fix frequency is a match - } else if (which[m] == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[n]->peratom_freq) - error->all(FLERR, "Fix used in compute reduce not computed at compatible time"); - Fix *fix = modify->fix[n]; + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->peratom_freq) + error->all(FLERR, "Fix {} used in compute {} not computed at compatible time", val.id, style); - if (flavor[m] == PERATOM) { - if (j == 0) { - double *fix_vector = fix->vector_atom; + if (val.flavor == PERATOM) { + if (aidx == 0) { + double *fix_vector = val.val.f->vector_atom; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) @@ -167,43 +163,44 @@ double ComputeReduceRegion::compute_one(int m, int flag) } else one = fix_vector[flag]; } else { - double **fix_array = fix->array_atom; - int jm1 = j - 1; + double **fix_array = val.val.f->array_atom; + int aidxm1 = aidx - 1; if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) - combine(one, fix_array[i][jm1], i); + combine(one, fix_array[i][aidxm1], i); } else - one = fix_array[flag][jm1]; + one = fix_array[flag][aidxm1]; } - } else if (flavor[m] == LOCAL) { - if (j == 0) { - double *fix_vector = fix->vector_local; + } else if (val.flavor == LOCAL) { + if (aidx == 0) { + double *fix_vector = val.val.f->vector_local; if (flag < 0) - for (int i = 0; i < fix->size_local_rows; i++) combine(one, fix_vector[i], i); + for (int i = 0; i < val.val.f->size_local_rows; i++) combine(one, fix_vector[i], i); else one = fix_vector[flag]; } else { - double **fix_array = fix->array_local; - int jm1 = j - 1; + double **fix_array = val.val.f->array_local; + int aidxm1 = aidx - 1; if (flag < 0) - for (int i = 0; i < fix->size_local_rows; i++) combine(one, fix_array[i][jm1], i); + for (int i = 0; i < val.val.f->size_local_rows; i++) + combine(one, fix_array[i][aidxm1], i); else - one = fix_array[flag][jm1]; + one = fix_array[flag][aidxm1]; } } // evaluate atom-style variable - } else if (which[m] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { if (atom->nmax > maxatom) { maxatom = atom->nmax; memory->destroy(varatom); memory->create(varatom, maxatom, "reduce/region:varatom"); } - input->variable->compute_atom(n, igroup, varatom, 1, 0); + input->variable->compute_atom(val.val.v, igroup, varatom, 1, 0); if (flag < 0) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) @@ -219,31 +216,29 @@ double ComputeReduceRegion::compute_one(int m, int flag) bigint ComputeReduceRegion::count(int m) { - int n = value2index[m]; + auto &val = values[m]; - if (which[m] == ArgInfo::X || which[m] == ArgInfo::V || which[m] == ArgInfo::F) + if (val.which == ArgInfo::X || val.which == ArgInfo::V || val.which == ArgInfo::F) return group->count(igroup, region); - else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[n]; - if (flavor[m] == PERATOM) { + else if (val.which == ArgInfo::COMPUTE) { + if (val.flavor == PERATOM) { return group->count(igroup, region); - } else if (flavor[m] == LOCAL) { - bigint ncount = compute->size_local_rows; + } else if (val.flavor == LOCAL) { + bigint ncount = val.val.c->size_local_rows; bigint ncountall; MPI_Allreduce(&ncount, &ncountall, 1, MPI_DOUBLE, MPI_SUM, world); return ncountall; } - } else if (which[m] == ArgInfo::FIX) { - Fix *fix = modify->fix[n]; - if (flavor[m] == PERATOM) { + } else if (val.which == ArgInfo::FIX) { + if (val.flavor == PERATOM) { return group->count(igroup, region); - } else if (flavor[m] == LOCAL) { - bigint ncount = fix->size_local_rows; + } else if (val.flavor == LOCAL) { + bigint ncount = val.val.f->size_local_rows; bigint ncountall; MPI_Allreduce(&ncount, &ncountall, 1, MPI_DOUBLE, MPI_SUM, world); return ncountall; } - } else if (which[m] == ArgInfo::VARIABLE) + } else if (val.which == ArgInfo::VARIABLE) return group->count(igroup, region); bigint dummy = 0; diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 05ebc693fe..92a0312ad1 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp index f37bff1e17..9851c430c4 100644 --- a/src/compute_slice.cpp +++ b/src/compute_slice.cpp @@ -1,8 +1,7 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -27,96 +26,84 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr) +ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal compute slice command"); + if (narg < 7) utils::missing_cmd_args(FLERR, "compute slice", error); - MPI_Comm_rank(world,&me); + nstart = utils::inumeric(FLERR, arg[3], false, lmp); + nstop = utils::inumeric(FLERR, arg[4], false, lmp); + nskip = utils::inumeric(FLERR, arg[5], false, lmp); - nstart = utils::inumeric(FLERR,arg[3],false,lmp); - nstop = utils::inumeric(FLERR,arg[4],false,lmp); - nskip = utils::inumeric(FLERR,arg[5],false,lmp); + if (nstart < 1) error->all(FLERR, "Invalid compute slice nstart value {} < 1", nstart); + if (nstop < nstart) error->all(FLERR, "Invalid compute slice nstop value {} < {}", nstop, nstart); + if (nskip < 1) error->all(FLERR, "Invalid compute slice nskip value < 1: {}", nskip); - if (nstart < 1 || nstop < nstart || nskip < 1) - error->all(FLERR,"Illegal compute slice command"); - - // parse remaining values until one isn't recognized - - which = new int[narg-6]; - argindex = new int[narg-6]; - ids = new char*[narg-6]; - value2index = new int[narg-6]; - nvalues = 0; + // parse values + values.clear(); for (int iarg = 6; iarg < narg; iarg++) { ArgInfo argi(arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + value_t val; + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); + val.val.c = nullptr; - if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE) - || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal compute slice command"); + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) + error->all(FLERR, "Illegal compute slice argument: {}", arg[iarg]); - nvalues++; + values.push_back(val); } // setup and error check - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute slice does not exist"); - if (modify->compute[icompute]->vector_flag) { - if (argindex[i]) - error->all(FLERR,"Compute slice compute does not " - "calculate a global array"); - if (nstop > modify->compute[icompute]->size_vector) - error->all(FLERR,"Compute slice compute vector is " - "accessed out-of-range"); - } else if (modify->compute[icompute]->array_flag) { - if (argindex[i] == 0) - error->all(FLERR,"Compute slice compute does not " - "calculate a global vector"); - if (argindex[i] > modify->compute[icompute]->size_array_cols) - error->all(FLERR,"Compute slice compute array is " - "accessed out-of-range"); - if (nstop > modify->compute[icompute]->size_array_rows) - error->all(FLERR,"Compute slice compute array is " - "accessed out-of-range"); - } else error->all(FLERR,"Compute slice compute does not calculate " - "global vector or array"); - - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (!ifix) - error->all(FLERR,"Fix ID {} for compute slice does not exist", ids[i]); - if (ifix->vector_flag) { - if (argindex[i]) - error->all(FLERR,"Compute slice fix {} does not calculate a global array", ids[i]); - if (nstop > ifix->size_vector) - error->all(FLERR,"Compute slice fix {} vector is accessed out-of-range", ids[i]); - } else if (ifix->array_flag) { - if (argindex[i] == 0) - error->all(FLERR,"Compute slice fix {} does not calculate a global vector", ids[i]); - if (argindex[i] > ifix->size_array_cols) - error->all(FLERR,"Compute slice fix {} array is accessed out-of-range", ids[i]); - if (nstop > ifix->size_array_rows) - error->all(FLERR,"Compute slice fix {} array is accessed out-of-range", ids[i]); - } else error->all(FLERR,"Compute slice fix {} does not calculate global vector or array", ids[i]); - - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute slice does not exist"); - if (argindex[i] == 0 && input->variable->vectorstyle(ivariable) == 0) - error->all(FLERR,"Compute slice variable is not vector-style variable"); - if (argindex[i]) - error->all(FLERR,"Compute slice vector variable cannot be indexed"); + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR, "Compute ID {} for compute slice does not exist", val.id); + if (val.val.c->vector_flag) { + if (val.argindex) + error->all(FLERR, "Compute slice compute {} does not calculate a global array", val.id); + if (nstop > val.val.c->size_vector) + error->all(FLERR, "Compute slice compute {} vector is accessed out-of-range", val.id); + } else if (val.val.c->array_flag) { + if (val.argindex == 0) + error->all(FLERR, "Compute slice compute {} does not calculate a global vector", val.id); + if (val.argindex > val.val.c->size_array_cols) + error->all(FLERR, "Compute slice compute {} array is accessed out-of-range", val.id); + if (nstop > val.val.c->size_array_rows) + error->all(FLERR, "Compute slice compute {} array is accessed out-of-range", val.id); + } else { + error->all(FLERR, "Compute slice compute {} does not calculate global vector or array", + val.id); + } + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for compute slice does not exist", val.id); + if (val.val.f->vector_flag) { + if (val.argindex) + error->all(FLERR, "Compute slice fix {} does not calculate a global array", val.id); + if (nstop > val.val.f->size_vector) + error->all(FLERR, "Compute slice fix {} vector is accessed out-of-range", val.id); + } else if (val.val.f->array_flag) { + if (val.argindex == 0) + error->all(FLERR, "Compute slice fix {} does not calculate a global vector", val.id); + if (val.argindex > val.val.f->size_array_cols) + error->all(FLERR, "Compute slice fix {} array is accessed out-of-range", val.id); + if (nstop > val.val.f->size_array_rows) + error->all(FLERR, "Compute slice fix {} array is accessed out-of-range", val.id); + } else { + error->all(FLERR, "Compute slice fix {} does not calculate global vector or array", val.id); + } + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for compute slice does not exist", val.id); + if (val.argindex == 0 && input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR, "Compute slice variable {} is not vector-style variable", val.id); + if (val.argindex) + error->all(FLERR, "Compute slice vector variable {} cannot be indexed", val.id); } } @@ -124,68 +111,65 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) : // for vector, set intensive/extensive to mirror input values // for array, set intensive if all input values are intensive, else extensive - if (nvalues == 1) { + if (values.size() == 1) { + auto &val = values[0]; vector_flag = 1; - size_vector = (nstop-nstart) / nskip; - memory->create(vector,size_vector,"slice:vector"); + size_vector = (nstop - nstart) / nskip; + memory->create(vector, size_vector, "slice:vector"); - if (which[0] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[0]); - if (argindex[0] == 0) { - extvector = modify->compute[icompute]->extvector; - if (modify->compute[icompute]->extvector == -1) { + if (val.which == ArgInfo::COMPUTE) { + if (val.argindex == 0) { + extvector = val.val.c->extvector; + if (val.val.c->extvector == -1) { extlist = new int[size_vector]; int j = 0; - for (int i = nstart; i < nstop; i += nskip) - extlist[j++] = modify->compute[icompute]->extlist[i-1]; + for (int i = nstart; i < nstop; i += nskip) extlist[j++] = val.val.c->extlist[i - 1]; } - } else extvector = modify->compute[icompute]->extarray; - } else if (which[0] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[0]); - if (argindex[0] == 0) { - extvector = ifix->extvector; - if (ifix->extvector == -1) { + } else + extvector = val.val.c->extarray; + } else if (val.which == ArgInfo::FIX) { + if (val.argindex == 0) { + extvector = val.val.f->extvector; + if (val.val.f->extvector == -1) { extlist = new int[size_vector]; int j = 0; - for (int i = nstart; i < nstop; i += nskip) - extlist[j++] = ifix->extlist[i-1]; + for (int i = nstart; i < nstop; i += nskip) extlist[j++] = val.val.f->extlist[i - 1]; } - } else extvector = ifix->extarray; - } else if (which[0] == ArgInfo::VARIABLE) { + } else + extvector = val.val.f->extarray; + } else if (val.which == ArgInfo::VARIABLE) { extvector = 0; } } else { array_flag = 1; - size_array_rows = (nstop-nstart) / nskip; - size_array_cols = nvalues; - memory->create(array,size_array_rows,size_array_cols,"slice:array"); + size_array_rows = (nstop - nstart) / nskip; + size_array_cols = values.size(); + memory->create(array, size_array_rows, size_array_cols, "slice:array"); extarray = 0; - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (argindex[i] == 0) { - if (modify->compute[icompute]->extvector == 1) extarray = 1; - if (modify->compute[icompute]->extvector == -1) { - for (int j = 0; j < modify->compute[icompute]->size_vector; j++) - if (modify->compute[icompute]->extlist[j]) extarray = 1; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + if (val.argindex == 0) { + if (val.val.c->extvector == 1) extarray = 1; + if (val.val.c->extvector == -1) { + for (int j = 0; j < val.val.c->size_vector; j++) + if (val.val.c->extlist[j]) extarray = 1; } } else { - if (modify->compute[icompute]->extarray) extarray = 1; + if (val.val.c->extarray) extarray = 1; } - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (argindex[i] == 0) { - if (ifix->extvector == 1) extarray = 1; - if (ifix->extvector == -1) { - for (int j = 0; j < ifix->size_vector; j++) - if (ifix->extlist[j]) extarray = 1; + } else if (val.which == ArgInfo::FIX) { + if (val.argindex == 0) { + if (val.val.f->extvector == 1) extarray = 1; + if (val.val.f->extvector == -1) { + for (int j = 0; j < val.val.f->size_vector; j++) + if (val.val.f->extlist[j]) extarray = 1; } } else { - if (ifix->extarray) extarray = 1; + if (val.val.f->extarray) extarray = 1; } - } else if (which[i] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { // variable is always intensive, does not change extarray } } @@ -196,12 +180,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) : ComputeSlice::~ComputeSlice() { - delete [] which; - delete [] argindex; - for (int m = 0; m < nvalues; m++) delete [] ids[m]; - delete [] ids; - delete [] value2index; - delete [] extlist; + delete[] extlist; memory->destroy(vector); memory->destroy(array); @@ -213,22 +192,17 @@ void ComputeSlice::init() { // set indices and check validity of all computes,fixes - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for compute slice does not exist"); - value2index[m] = icompute; - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for compute slice does not exist"); - value2index[m] = ifix; - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for compute slice does not exist"); - value2index[m] = ivariable; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR, "Compute ID {} for compute slice does not exist", val.id); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for compute slice does not exist", val.id); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for compute slice does not exist", val.id); } } } @@ -239,7 +213,7 @@ void ComputeSlice::compute_vector() { invoked_vector = update->ntimestep; - extract_one(0,vector,1); + extract_one(0, vector, 1); } /* ---------------------------------------------------------------------- */ @@ -248,8 +222,7 @@ void ComputeSlice::compute_array() { invoked_array = update->ntimestep; - for (int m = 0; m < nvalues; m++) - extract_one(0,&array[m][0],nvalues); + for (std::size_t m = 0; m < values.size(); m++) extract_one(0, &array[m][0], values.size()); } /* ---------------------------------------------------------------------- @@ -259,72 +232,67 @@ void ComputeSlice::compute_array() void ComputeSlice::extract_one(int m, double *vec, int stride) { - int i,j; + auto &val = values[m]; // invoke the appropriate compute if needed - if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[value2index[m]]; - - if (argindex[m] == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (val.which == ArgInfo::COMPUTE) { + if (val.argindex == 0) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - double *cvector = compute->vector; - j = 0; - for (i = nstart; i < nstop; i += nskip) { - vec[j] = cvector[i-1]; + double *cvector = val.val.c->vector; + int j = 0; + for (int i = nstart; i < nstop; i += nskip) { + vec[j] = cvector[i - 1]; j += stride; } } else { - if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { - compute->compute_array(); - compute->invoked_flag |= Compute::INVOKED_ARRAY; + if (!(val.val.c->invoked_flag & Compute::INVOKED_ARRAY)) { + val.val.c->compute_array(); + val.val.c->invoked_flag |= Compute::INVOKED_ARRAY; } - double **carray = compute->array; - int icol = argindex[m]-1; - j = 0; - for (i = nstart; i < nstop; i += nskip) { - vec[j] = carray[i-1][icol]; + double **carray = val.val.c->array; + int icol = val.argindex - 1; + int j = 0; + for (int i = nstart; i < nstop; i += nskip) { + vec[j] = carray[i - 1][icol]; j += stride; } } - // access fix fields, check if fix frequency is a match + // access fix fields, check if fix frequency is a match - } else if (which[m] == ArgInfo::FIX) { - if (update->ntimestep % modify->fix[value2index[m]]->global_freq) - error->all(FLERR,"Fix used in compute slice not " - "computed at compatible time"); - Fix *fix = modify->fix[value2index[m]]; + } else if (val.which == ArgInfo::FIX) { + if (update->ntimestep % val.val.f->global_freq) + error->all(FLERR, "Fix {} used in compute slice not computed at compatible time", val.id); - if (argindex[m] == 0) { - j = 0; - for (i = nstart; i < nstop; i += nskip) { - vec[j] = fix->compute_vector(i-1); + if (val.argindex == 0) { + int j = 0; + for (int i = nstart; i < nstop; i += nskip) { + vec[j] = val.val.f->compute_vector(i - 1); j += stride; } } else { - int icol = argindex[m]-1; - j = 0; - for (i = nstart; i < nstop; i += nskip) { - vec[j] = fix->compute_array(i-1,icol); + int icol = val.argindex - 1; + int j = 0; + for (int i = nstart; i < nstop; i += nskip) { + vec[j] = val.val.f->compute_array(i - 1, icol); j += stride; } } // invoke vector-style variable - } else if (which[m] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { double *varvec; - int nvec = input->variable->compute_vector(value2index[m],&varvec); - if (nvec < nstop) - error->all(FLERR,"Compute slice variable is not long enough"); - j = 0; - for (i = nstart; i < nstop; i += nskip) { - vec[j] = varvec[i-1]; + int nvec = input->variable->compute_vector(val.val.v, &varvec); + if (nvec < nstop) error->all(FLERR, "Compute slice variable {} is not long enough", val.id); + int j = 0; + for (int i = nstart; i < nstop; i += nskip) { + vec[j] = varvec[i - 1]; j += stride; } } diff --git a/src/compute_slice.h b/src/compute_slice.h index fd82df2d4e..c1575f4fc8 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,10 +33,18 @@ class ComputeSlice : public Compute { void compute_array() override; private: - int me; - int nstart, nstop, nskip, nvalues; - int *which, *argindex, *value2index; - char **ids; + struct value_t { + int which; + int argindex; + std::string id; + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + int nstart, nstop, nskip; void extract_one(int, double *, int); }; diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index f9c24847a1..1867e2c0aa 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index a160785c3e..19f31c3016 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index b225cee2a1..2aa8782002 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp.h b/src/compute_temp.h index 98a5ee8325..367983cf58 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index c174c11ef9..54bf930f96 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index 354966039a..fc9b6d78fd 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index 4ed4a669a5..a6d38a8167 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index e02a1adce5..5ccefda99c 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index a9617596dd..7c7404732d 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index ec9b5a4a85..f024b0dbae 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 72297c8379..3773a39f40 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index 7bd82b7027..191292f24e 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index 4b8e77029b..f159f2f79a 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 13c7f030fd..1ce28ed290 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index 9630b70cf9..5382c03389 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index 8cc0e3fd44..b8e8d89463 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index d65ac67147..47a060c088 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index 784af5ddf2..be0642b6c6 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 7e5e97a42f..0cfc9a93ba 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index 483a7e20f1..cfcb27e739 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 01e91e0797..febc286984 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index a0b5f72db4..c810f7dc03 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 07669ec84f..4e209f8612 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government ret diff --git a/src/compute_vacf.h b/src/compute_vacf.h index b48bfcf475..42b3ed4adc 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index 66e7dbeb48..a7678a5315 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index 02c280df04..418ae63c3a 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 9fb3916965..7fda4a4cdb 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_atoms.h b/src/create_atoms.h index 826be1b8c4..ae6f1b9d33 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 275463f4de..3b36f45500 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_bonds.h b/src/create_bonds.h index 84a853cfde..03cbea5ccc 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_box.cpp b/src/create_box.cpp index 679c1f31bd..fbf40c41ef 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/create_box.h b/src/create_box.h index 3aaac1d004..66b613d7eb 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index f9a4197b71..e6b95f312e 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 26754a5492..0aef095327 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 2dcbd4af56..c4f55d47ef 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 1b9c011e67..72d2d92722 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/deprecated.cpp b/src/deprecated.cpp index 4e19f39894..3558935cb3 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/deprecated.h b/src/deprecated.h index 0e99512a9d..e2e7e396e9 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral.cpp b/src/dihedral.cpp index a59f83f37d..3e995fc405 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral.h b/src/dihedral.h index 07e9fcba22..cf3d3f7d9a 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 63afe28dff..4c10ca6dd1 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 10af862990..41cf8f892c 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index 9925df6f81..129ea9a975 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index 5c3ed584bc..b7d4013afe 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index b995e2f935..d6d8349b0e 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index b338a92981..4a65e9567b 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index 5dc862a023..fa333f1bc2 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/displace_atoms.h b/src/displace_atoms.h index 869f155190..38991f0ed5 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/domain.cpp b/src/domain.cpp index 8df73852c2..fe57aa6a96 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -1760,8 +1760,8 @@ void Domain::add_region(int narg, char **arg) Region *newregion = nullptr; if (lmp->suffix_enable) { - if (lmp->suffix) { - std::string estyle = std::string(arg[1]) + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + std::string estyle = std::string(arg[1]) + "/" + lmp->non_pair_suffix(); if (region_map->find(estyle) != region_map->end()) { RegionCreator ®ion_creator = (*region_map)[estyle]; newregion = region_creator(lmp, narg, arg); diff --git a/src/domain.h b/src/domain.h index 649849e961..6bb39c747a 100644 --- a/src/domain.h +++ b/src/domain.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump.cpp b/src/dump.cpp index 42d7186bcc..93d9ee30bf 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump.h b/src/dump.h index ecff27f7dd..4f0019ca2c 100644 --- a/src/dump.h +++ b/src/dump.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -45,9 +45,15 @@ class Dump : protected Pointers { void init(); virtual void write(); - virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } + virtual int pack_forward_comm(int, int *, double *, int, int *) + { + return 0; + } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm(int, int, double *) { return 0; } + virtual int pack_reverse_comm(int, int, double *) + { + return 0; + } virtual void unpack_reverse_comm(int, int *, double *) {} void modify_params(int, char **); @@ -91,9 +97,9 @@ class Dump : protected Pointers { char *refresh; // compute ID to invoke refresh() on int irefresh; // index of compute - int skipflag; // 1 if skip condition defined - char *skipvar; // name of variable to check for skip condition - int skipindex; // index of skip variable + int skipflag; // 1 if skip condition defined + char *skipvar; // name of variable to check for skip condition + int skipindex; // index of skip variable char boundstr[9]; // encoding of boundary flags @@ -151,11 +157,17 @@ class Dump : protected Pointers { virtual void init_style() = 0; virtual void openfile(); - virtual int modify_param(int, char **) { return 0; } + virtual int modify_param(int, char **) + { + return 0; + } virtual void write_header(bigint) = 0; virtual int count(); virtual void pack(tagint *) = 0; - virtual int convert_string(int, double *) { return 0; } + virtual int convert_string(int, double *) + { + return 0; + } virtual void write_data(int, double *) = 0; virtual void write_footer() {} diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index 8daf2d1d0a..1d3862ab26 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_atom.h b/src/dump_atom.h index 335557ea95..e28b390520 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index c5a122b2ef..a64507dc16 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_cfg.h b/src/dump_cfg.h index f2df772319..0298ccf798 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 0fb6935346..d2b091eb6d 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_custom.h b/src/dump_custom.h index 92c50fc173..da49ffdc22 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 1c4fb59390..64d50fff6a 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index 85a4d17d7f..4a081e8854 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 3f4e5c7457..0259b44662 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_image.h b/src/dump_image.h index dc91d43aea..06dded2dbe 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_local.cpp b/src/dump_local.cpp index b7a390a749..9c18b7f94f 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_local.h b/src/dump_local.h index da06092522..ca7f450148 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index 52c0522289..e442823113 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_movie.h b/src/dump_movie.h index cb0be72cdf..bebd53e18a 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index 12ab962a82..83c4d180d6 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/dump_xyz.h b/src/dump_xyz.h index c85d13bb44..b5f8105114 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/error.cpp b/src/error.cpp index 912093c865..bf0f56d7a6 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/error.h b/src/error.h index 61d4e5a243..bb3d8705cb 100644 --- a/src/error.h +++ b/src/error.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/exceptions.h b/src/exceptions.h index f10f4ecf89..5c4aa99971 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/file_writer.h b/src/file_writer.h index 3b34fb1f17..0d68603838 100644 --- a/src/file_writer.h +++ b/src/file_writer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/finish.cpp b/src/finish.cpp index b35fed0dde..3217d025f9 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -141,21 +141,34 @@ void Finish::end(int flag) (strcmp(update->unit_style,"real") == 0))) { double one_fs = force->femtosecond; double t_step = ((double) time_loop) / ((double) update->nsteps); - double step_t = 1.0/t_step; + double step_t = 1.0 / t_step; + double atomstep_s = (double)atom->natoms * step_t; + std::string atomstep_u = "atom-step/s"; + if (atomstep_s > 1000000000.0) { + atomstep_u = "Gatom-step/s"; + atomstep_s /= 1000000000.0; + } else if (atomstep_s > 1000000.0) { + atomstep_u = "Matom-step/s"; + atomstep_s /= 1000000.0; + } else if (atomstep_s > 1000.0) { + atomstep_u = "katom-step/s"; + atomstep_s /= 1000.0; + } if (strcmp(update->unit_style,"lj") == 0) { double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs; - utils::logmesg(lmp,"Performance: {:.3f} tau/day, {:.3f} timesteps/s\n",tau_day,step_t); + utils::logmesg(lmp, "Performance: {:.3f} tau/day, {:.3f} timesteps/s, {:.3f} {}\n", + tau_day, step_t, atomstep_s, atomstep_u); } else if (strcmp(update->unit_style,"electron") == 0) { double hrs_fs = t_step / update->dt * one_fs / 3600.0; double fs_day = 24.0*3600.0 / t_step * update->dt / one_fs; - utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, " - "{:.3f} timesteps/s\n",fs_day,hrs_fs,step_t); + utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, {:.3f} timesteps/s, " + "{:.3f} {}\n", fs_day, hrs_fs, step_t, atomstep_s, atomstep_u); } else { double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0; double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0; - utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, " - "{:.3f} timesteps/s\n",ns_day,hrs_ns,step_t); + utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, {:.3f} timesteps/s, " + "{:.3f} {}\n", ns_day, hrs_ns, step_t, atomstep_s, atomstep_u); } } diff --git a/src/finish.h b/src/finish.h index 3e41287680..53d9c5b1b4 100644 --- a/src/finish.h +++ b/src/finish.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix.cpp b/src/fix.cpp index 9b27486f48..9b50d872ea 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix.h b/src/fix.h index 6dfb383091..efc459f2ab 100644 --- a/src/fix.h +++ b/src/fix.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 75817ec083..f82e5a644a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_adapt.h b/src/fix_adapt.h index d4db692895..82dc739c67 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index b4d13ff5fa..5c60fbab2d 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 780d679686..2a876abb6a 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index a5661b1f52..aec6867755 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -31,149 +31,135 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), - ids(nullptr), array(nullptr) +FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), array(nullptr) { - if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command"); + if (narg < 7) utils::missing_cmd_args(FLERR, "fix ave/atom", error); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); - peratom_freq = utils::inumeric(FLERR,arg[5],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); + peratom_freq = utils::inumeric(FLERR, arg[5], false, lmp); time_depend = 1; - nvalues = narg - 6; - // expand args if any have wildcard character "*" // this can reset nvalues int expand = 0; char **earg; - nvalues = utils::expand_args(FLERR,nvalues,&arg[6],1,earg,lmp); + int nvalues = utils::expand_args(FLERR, narg - 6, &arg[6], 1, earg, lmp); if (earg != &arg[6]) expand = 1; arg = earg; // parse values - which = new int[nvalues]; - argindex = new int[nvalues]; - ids = new char*[nvalues]; - value2index = new int[nvalues]; - + values.clear(); for (int i = 0; i < nvalues; i++) { - ids[i] = nullptr; - if (strcmp(arg[i],"x") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 0; - } else if (strcmp(arg[i],"y") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 1; - } else if (strcmp(arg[i],"z") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 2; + value_t val; + val.id = ""; + val.val.c = nullptr; - } else if (strcmp(arg[i],"vx") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 0; - } else if (strcmp(arg[i],"vy") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 1; - } else if (strcmp(arg[i],"vz") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 2; + if (strcmp(arg[i], "x") == 0) { + val.which = ArgInfo::X; + val.argindex = 0; + } else if (strcmp(arg[i], "y") == 0) { + val.which = ArgInfo::X; + val.argindex = 1; + } else if (strcmp(arg[i], "z") == 0) { + val.which = ArgInfo::X; + val.argindex = 2; - } else if (strcmp(arg[i],"fx") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 0; - } else if (strcmp(arg[i],"fy") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 1; - } else if (strcmp(arg[i],"fz") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 2; + } else if (strcmp(arg[i], "vx") == 0) { + val.which = ArgInfo::V; + val.argindex = 0; + } else if (strcmp(arg[i], "vy") == 0) { + val.which = ArgInfo::V; + val.argindex = 1; + } else if (strcmp(arg[i], "vz") == 0) { + val.which = ArgInfo::V; + val.argindex = 2; + + } else if (strcmp(arg[i], "fx") == 0) { + val.which = ArgInfo::F; + val.argindex = 0; + } else if (strcmp(arg[i], "fy") == 0) { + val.which = ArgInfo::F; + val.argindex = 1; + } else if (strcmp(arg[i], "fz") == 0) { + val.which = ArgInfo::F; + val.argindex = 2; } else { ArgInfo argi(arg[i]); - which[i] = argi.get_type(); - argindex[i] = argi.get_index1(); - ids[i] = argi.copy_name(); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); - if ((which[i] == ArgInfo::UNKNOWN) || (which[i] == ArgInfo::NONE) - || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal fix ave/atom command"); + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) + error->all(FLERR, "Invalid fix ave/atom argument: {}", arg[i]); } + values.push_back(val); } // if wildcard expansion occurred, free earg memory from exapnd_args() if (expand) { - for (int i = 0; i < nvalues; i++) delete [] earg[i]; + for (int i = 0; i < nvalues; i++) delete[] earg[i]; memory->sfree(earg); } // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0 || nrepeat <= 0 || peratom_freq <= 0) - error->all(FLERR,"Illegal fix ave/atom command"); + if (nevery <= 0) error->all(FLERR,"Illegal fix ave/atom nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/atom nrepeat value: {}", nrepeat); + if (peratom_freq <= 0) error->all(FLERR,"Illegal fix ave/atom nfreq value: {}", peratom_freq); if (peratom_freq % nevery || nrepeat*nevery > peratom_freq) - error->all(FLERR,"Illegal fix ave/atom command"); + error->all(FLERR,"Inconsistent fix ave/atom nevery/nrepeat/nfreq values"); - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/atom does not exist"); - if (modify->compute[icompute]->peratom_flag == 0) - error->all(FLERR, - "Fix ave/atom compute does not calculate per-atom values"); - if (argindex[i] == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Fix ave/atom compute does not " - "calculate a per-atom vector"); - if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR,"Fix ave/atom compute does not " - "calculate a per-atom array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range"); + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/atom does not exist"); - if (modify->fix[ifix]->peratom_flag == 0) - error->all(FLERR,"Fix ave/atom fix does not calculate per-atom values"); - if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0) - error->all(FLERR, - "Fix ave/atom fix does not calculate a per-atom vector"); - if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) - error->all(FLERR, - "Fix ave/atom fix does not calculate a per-atom array"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols) - error->all(FLERR,"Fix ave/atom fix array is accessed out-of-range"); - if (nevery % modify->fix[ifix]->peratom_freq) - error->all(FLERR, - "Fix for fix ave/atom not computed at compatible time"); + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/atom does not exist", val.id); + if (val.val.c->peratom_flag == 0) + error->all(FLERR, "Fix ave/atom compute {} does not calculate per-atom values", val.id); + if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) + error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom vector", val.id); + if (val.argindex && val.val.c->size_peratom_cols == 0) + error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom array", val.id); + if (val.argindex && val.argindex > val.val.c->size_peratom_cols) + error->all(FLERR,"Fix ave/atom compute {} array is accessed out-of-range", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/atom does not exist"); - if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/atom variable is not atom-style variable"); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/atom does not exist", val.id); + if (val.val.f->peratom_flag == 0) + error->all(FLERR, "Fix ave/atom fix {} does not calculate per-atom values", val.id); + if (val.argindex == 0 && val.val.f->size_peratom_cols != 0) + error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom vector", val.id); + if (val.argindex && val.val.f->size_peratom_cols == 0) + error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom array", val.id); + if (val.argindex && val.argindex > val.val.f->size_peratom_cols) + error->all(FLERR,"Fix ave/atom fix {} array is accessed out-of-range", val.id); + if (nevery % val.val.f->peratom_freq) + error->all(FLERR, "Fix {} for fix ave/atom not computed at compatible time", val.id); + + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/atom does not exist", val.id); + if (input->variable->atomstyle(val.val.v) == 0) + error->all(FLERR,"Fix ave/atom variable {} is not atom-style variable", val.id); } } // this fix produces either a per-atom vector or array peratom_flag = 1; - if (nvalues == 1) size_peratom_cols = 0; - else size_peratom_cols = nvalues; + if (values.size() == 1) size_peratom_cols = 0; + else size_peratom_cols = values.size(); // perform initial allocation of atom-based array // register with Atom class @@ -186,7 +172,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) : int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) - for (int m = 0; m < nvalues; m++) + for (std::size_t m = 0; m < values.size(); m++) array[i][m] = 0.0; // nvalid = next step on which end_of_step does something @@ -207,13 +193,6 @@ FixAveAtom::~FixAveAtom() // unregister callback to this fix from Atom class atom->delete_callback(id,Atom::GROW); - - delete [] which; - delete [] argindex; - for (int m = 0; m < nvalues; m++) delete [] ids[m]; - delete [] ids; - delete [] value2index; - memory->destroy(array); } @@ -232,26 +211,20 @@ void FixAveAtom::init() { // set indices and check validity of all computes,fixes,variables - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/atom does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR, "Compute ID {} for fix ave/atom does not exist", val.id); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/atom does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/atom does not exist", val.id); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/atom does not exist"); - value2index[m] = ivariable; - - } else value2index[m] = -1; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/atom does not exist", val.id); + } } // need to reset nvalid if nvalid < ntimestep b/c minimize was performed @@ -276,8 +249,6 @@ void FixAveAtom::setup(int /*vflag*/) void FixAveAtom::end_of_step() { - int i,j,m,n; - // skip if not step which requires doing something bigint ntimestep = update->ntimestep; @@ -289,8 +260,8 @@ void FixAveAtom::end_of_step() int nlocal = atom->nlocal; if (irepeat == 0) - for (i = 0; i < nlocal; i++) - for (m = 0; m < nvalues; m++) + for (int i = 0; i < nlocal; i++) + for (std::size_t m = 0; m < values.size(); m++) array[i][m] = 0.0; // accumulate results of attributes,computes,fixes,variables to local copy @@ -300,55 +271,54 @@ void FixAveAtom::end_of_step() int *mask = atom->mask; - for (m = 0; m < nvalues; m++) { - n = value2index[m]; - j = argindex[m]; + int i, j, m = 0; + for (auto &val : values) { + j = val.argindex; - if (which[m] == ArgInfo::X) { + if (val.which == ArgInfo::X) { double **x = atom->x; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += x[i][j]; - } else if (which[m] == ArgInfo::V) { + } else if (val.which == ArgInfo::V) { double **v = atom->v; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += v[i][j]; - } else if (which[m] == ArgInfo::F) { + } else if (val.which == ArgInfo::F) { double **f = atom->f; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += f[i][j]; // invoke compute if not previously invoked - } else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[n]; - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + } else if (val.which == ArgInfo::COMPUTE) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } if (j == 0) { - double *compute_vector = compute->vector_atom; + double *compute_vector = val.val.c->vector_atom; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += compute_vector[i]; } else { int jm1 = j - 1; - double **compute_array = compute->array_atom; + double **compute_array = val.val.c->array_atom; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += compute_array[i][jm1]; } // access fix fields, guaranteed to be ready - } else if (which[m] == ArgInfo::FIX) { + } else if (val.which == ArgInfo::FIX) { if (j == 0) { - double *fix_vector = modify->fix[n]->vector_atom; + double *fix_vector = val.val.f->vector_atom; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += fix_vector[i]; } else { int jm1 = j - 1; - double **fix_array = modify->fix[n]->array_atom; + double **fix_array = val.val.f->array_atom; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) array[i][m] += fix_array[i][jm1]; } @@ -356,10 +326,11 @@ void FixAveAtom::end_of_step() // evaluate atom-style variable // final argument = 1 sums result to array - } else if (which[m] == ArgInfo::VARIABLE) { - if (array) input->variable->compute_atom(n,igroup,&array[0][m],nvalues,1); - else input->variable->compute_atom(n,igroup,nullptr,nvalues,1); + } else if (val.which == ArgInfo::VARIABLE) { + if (array) input->variable->compute_atom(val.val.v,igroup,&array[0][m],values.size(),1); + else input->variable->compute_atom(val.val.v,igroup,nullptr,values.size(),1); } + ++m; } // done if irepeat < nrepeat @@ -382,7 +353,7 @@ void FixAveAtom::end_of_step() double repeat = nrepeat; for (i = 0; i < nlocal; i++) - for (m = 0; m < nvalues; m++) + for (m = 0; m < (int)values.size(); m++) array[i][m] /= repeat; } @@ -393,7 +364,7 @@ void FixAveAtom::end_of_step() double FixAveAtom::memory_usage() { double bytes; - bytes = (double)atom->nmax*nvalues * sizeof(double); + bytes = (double)atom->nmax*values.size() * sizeof(double); return bytes; } @@ -403,7 +374,7 @@ double FixAveAtom::memory_usage() void FixAveAtom::grow_arrays(int nmax) { - memory->grow(array,nmax,nvalues,"fix_ave/atom:array"); + memory->grow(array,nmax,values.size(),"fix_ave/atom:array"); array_atom = array; if (array) vector_atom = array[0]; else vector_atom = nullptr; @@ -415,7 +386,7 @@ void FixAveAtom::grow_arrays(int nmax) void FixAveAtom::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) + for (std::size_t m = 0; m < values.size(); m++) array[j][m] = array[i][m]; } @@ -425,8 +396,8 @@ void FixAveAtom::copy_arrays(int i, int j, int /*delflag*/) int FixAveAtom::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = array[i][m]; - return nvalues; + for (std::size_t m = 0; m < values.size(); m++) buf[m] = array[i][m]; + return values.size(); } /* ---------------------------------------------------------------------- @@ -435,8 +406,8 @@ int FixAveAtom::pack_exchange(int i, double *buf) int FixAveAtom::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) array[nlocal][m] = buf[m]; - return nvalues; + for (std::size_t m = 0; m < values.size(); m++) array[nlocal][m] = buf[m]; + return values.size(); } /* ---------------------------------------------------------------------- diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index f285004305..8edf632b00 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -40,11 +40,20 @@ class FixAveAtom : public Fix { int unpack_exchange(int, double *) override; private: - int nvalues; + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + int nrepeat, irepeat; bigint nvalid, nvalid_last; - int *which, *argindex, *value2index; - char **ids; double **array; bigint nextvalid(); diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 3be3824565..7c37bbaaff 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -33,28 +33,24 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{SCALAR,VECTOR}; -enum{SAMPLE,ALL}; -enum{NOSCALE,ATOM}; -enum{ONE,RUNNING,WINDOW}; +enum { SCALAR, VECTOR }; +enum { SAMPLE, ALL }; +enum { NOSCALE, ATOM }; +enum { ONE, RUNNING, WINDOW }; /* ---------------------------------------------------------------------- */ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - nvalues(0), nrepeat(0), - which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), - fp(nullptr), idchunk(nullptr), varatom(nullptr), - count_one(nullptr), count_many(nullptr), count_sum(nullptr), - values_one(nullptr), values_many(nullptr), values_sum(nullptr), - count_total(nullptr), count_list(nullptr), - values_total(nullptr), values_list(nullptr) + Fix(lmp, narg, arg), nvalues(0), nrepeat(0), fp(nullptr), idchunk(nullptr), varatom(nullptr), + count_one(nullptr), count_many(nullptr), count_sum(nullptr), values_one(nullptr), + values_many(nullptr), values_sum(nullptr), count_total(nullptr), count_list(nullptr), + values_total(nullptr), values_list(nullptr) { - if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command"); + if (narg < 7) utils::missing_cmd_args(FLERR, "fix ave/chunk", error); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); idchunk = utils::strdup(arg[6]); @@ -62,82 +58,81 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : no_change_box = 1; time_depend = 1; - char * group = arg[1]; + char *group = arg[1]; // expand args if any have wildcard character "*" int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR,narg-7,&arg[7],1,earg,lmp); + int nargnew = utils::expand_args(FLERR, narg - 7, &arg[7], 1, earg, lmp); if (earg != &arg[7]) expand = 1; arg = earg; // parse values until one isn't recognized - which = new int[nargnew]; - argindex = new int[nargnew]; - ids = new char*[nargnew]; - value2index = new int[nargnew]; densityflag = 0; int iarg = 0; + values.clear(); while (iarg < nargnew) { - ids[nvalues] = nullptr; + value_t val; + val.id = ""; + val.val.c = nullptr; if (strcmp(arg[iarg],"vx") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 0; + val.which = ArgInfo::V; + val.argindex = 0; } else if (strcmp(arg[iarg],"vy") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 1; + val.which = ArgInfo::V; + val.argindex = 1; } else if (strcmp(arg[iarg],"vz") == 0) { - which[nvalues] = ArgInfo::V; - argindex[nvalues++] = 2; + val.which = ArgInfo::V; + val.argindex = 2; } else if (strcmp(arg[iarg],"fx") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 0; + val.which = ArgInfo::F; + val.argindex = 0; } else if (strcmp(arg[iarg],"fy") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 1; + val.which = ArgInfo::F; + val.argindex = 1; } else if (strcmp(arg[iarg],"fz") == 0) { - which[nvalues] = ArgInfo::F; - argindex[nvalues++] = 2; + val.which = ArgInfo::F; + val.argindex = 2; } else if (strcmp(arg[iarg],"mass") == 0) { - which[nvalues] = ArgInfo::MASS; - argindex[nvalues++] = 0; + val.which = ArgInfo::MASS; + val.argindex = 0; } else if (strcmp(arg[iarg],"density/number") == 0) { densityflag = 1; - which[nvalues] = ArgInfo::DENSITY_NUMBER; - argindex[nvalues++] = 0; + val.which = ArgInfo::DENSITY_NUMBER; + val.argindex = 0; } else if (strcmp(arg[iarg],"density/mass") == 0) { densityflag = 1; - which[nvalues] = ArgInfo::DENSITY_MASS; - argindex[nvalues++] = 0; + val.which = ArgInfo::DENSITY_MASS; + val.argindex = 0; } else if (strcmp(arg[iarg],"temp") == 0) { - which[nvalues] = ArgInfo::TEMPERATURE; - argindex[nvalues++] = 0; + val.which = ArgInfo::TEMPERATURE; + val.argindex = 0; } else { ArgInfo argi(arg[iarg]); if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Invalid fix ave/chunk command"); + error->all(FLERR,"Unknown fix ave/chunk data value: {}", arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); - - nvalues++; + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); } + values.push_back(val); iarg++; } - if (nvalues == 0) error->all(FLERR,"No values in fix ave/chunk command"); + nvalues = values.size(); + if (nvalues == 0) error->all(FLERR, "No values in fix ave/chunk command"); // optional args @@ -158,7 +153,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : while (iarg < nargnew) { if (strcmp(arg[iarg],"norm") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk norm", error); if (strcmp(arg[iarg+1],"all") == 0) { normflag = ALL; scaleflag = ATOM; @@ -168,127 +163,124 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg+1],"none") == 0) { normflag = SAMPLE; scaleflag = NOSCALE; - } else error->all(FLERR,"Illegal fix ave/chunk command"); + } else error->all(FLERR,"Unknown fix ave/chunk norm mode: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW; - else error->all(FLERR,"Illegal fix ave/chunk command"); + else error->all(FLERR,"Unknown fix ave/chunk ave mode: {}", arg[iarg+1]); if (ave == WINDOW) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk command"); + if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk number of windows: {}", nwindow); } iarg += 2; if (ave == WINDOW) iarg++; } else if (strcmp(arg[iarg],"bias") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk bias", error); biasflag = 1; id_bias = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"adof") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk adof", error); adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"cdof") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk cdof", error); cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk file", error); if (comm->me == 0) { fp = fopen(arg[iarg+1],"w"); if (fp == nullptr) - error->one(FLERR,"Cannot open fix ave/chunk file {}: {}", - arg[iarg+1], utils::getsyserror()); + error->one(FLERR, "Cannot open fix ave/chunk file {}: {}", + arg[iarg+1], utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg],"format") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk format", error); delete[] format_user; format_user = utils::strdup(arg[iarg+1]); format = format_user; iarg += 2; } else if (strcmp(arg[iarg],"title1") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title1", error); delete[] title1; title1 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title2") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title2", error); delete[] title2; title2 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title3") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title3", error); delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Illegal fix ave/chunk command"); + } else error->all(FLERR,"Unknown fix ave/chunk keyword: {}", arg[iarg]); } // setup and error check - if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) - error->all(FLERR,"Illegal fix ave/chunk command"); + if (nevery <= 0) error->all(FLERR,"Illegal fix ave/chunk nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/chunk nrepeat value: {}", nrepeat); + if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/chunk nfreq value: {}", nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Illegal fix ave/chunk command"); + error->all(FLERR,"Inconsistent fix ave/chunk nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) - error->all(FLERR,"Illegal fix ave/chunk command"); + error->all(FLERR,"Fix ave/chunk overwrite keyword requires ave running setting"); if (biasflag) { - int i = modify->find_compute(id_bias); - if (i < 0) - error->all(FLERR,"Could not find compute ID for temperature bias"); - tbias = modify->compute[i]; + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) error->all(FLERR,"Could not find compute ID {} for temperature bias", id_bias); if (tbias->tempflag == 0) - error->all(FLERR,"Bias compute does not calculate temperature"); + error->all(FLERR,"Bias compute {} does not calculate temperature", id_bias); if (tbias->tempbias == 0) - error->all(FLERR,"Bias compute does not calculate a velocity bias"); + error->all(FLERR,"Bias compute {} does not calculate a velocity bias", id_bias); } - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - auto icompute = modify->get_compute_by_id(ids[i]); - if (!icompute) - error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",ids[i]); - if (icompute->peratom_flag == 0) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",ids[i]); - if (argindex[i] == 0 && (icompute->size_peratom_cols != 0)) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",ids[i]); - if (argindex[i] && (icompute->size_peratom_cols == 0)) - error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",ids[i]); - if (argindex[i] && (argindex[i] > icompute->size_peratom_cols)) - error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",ids[i]); + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - auto ifix = modify->get_fix_by_id(ids[i]); - if (!ifix) - error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",ids[i]); - if (ifix->peratom_flag == 0) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",ids[i]); - if (argindex[i] == 0 && (ifix->size_peratom_cols != 0)) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",ids[i]); - if (argindex[i] && (ifix->size_peratom_cols == 0)) - error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",ids[i]); - if (argindex[i] && argindex[i] > ifix->size_peratom_cols) - error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",ids[i]); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",ids[i]); - if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",ids[i]); + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",val.id); + if (val.val.c->peratom_flag == 0) + error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",val.id); + if (val.argindex == 0 && (val.val.c->size_peratom_cols != 0)) + error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",val.id); + if (val.argindex && (val.val.c->size_peratom_cols == 0)) + error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",val.id); + if (val.argindex && (val.argindex > val.val.c->size_peratom_cols)) + error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",val.id); + + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",val.id); + if (val.val.f->peratom_flag == 0) + error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",val.id); + if (val.argindex == 0 && (val.val.f->size_peratom_cols != 0)) + error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",val.id); + if (val.argindex && (val.val.f->size_peratom_cols == 0)) + error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",val.id); + if (val.argindex && val.argindex > val.val.f->size_peratom_cols) + error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",val.id); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",val.id); + if (input->variable->atomstyle(val.val.v) == 0) + error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",val.id); } } @@ -395,12 +387,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : FixAveChunk::~FixAveChunk() { - delete[] which; - delete[] argindex; - for (int i = 0; i < nvalues; i++) delete[] ids[i]; - delete[] ids; - delete[] value2index; - if (fp && comm->me == 0) fclose(fp); memory->destroy(varatom); @@ -426,10 +412,6 @@ FixAveChunk::~FixAveChunk() } delete[] idchunk; - which = nullptr; - argindex = nullptr; - ids = nullptr; - value2index = nullptr; fp = nullptr; varatom = nullptr; count_one = nullptr; @@ -462,42 +444,34 @@ void FixAveChunk::init() // set indices and check validity of all computes,fixes,variables // check that fix frequency is acceptable - int icompute = modify->find_compute(idchunk); - if (icompute < 0) - error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk"); - cchunk = dynamic_cast(modify->compute[icompute]); + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (!cchunk) + error->all(FLERR,"Chunk/atom compute {} does not exist or is " + "incorrect style for fix ave/chunk",idchunk); if (biasflag) { - int i = modify->find_compute(id_bias); - if (i < 0) - error->all(FLERR,"Could not find compute ID for temperature bias"); - tbias = modify->compute[i]; + tbias = modify->get_compute_by_id(id_bias); + if (!tbias) + error->all(FLERR,"Could not find compute ID {} for temperature bias", id_bias); } - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist", val.id); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/chunk does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/chunk does not exist", val.id); - if (nevery % modify->fix[ifix]->peratom_freq) - error->all(FLERR, - "Fix for fix ave/chunk not computed at compatible time"); + if (nevery % val.val.f->peratom_freq) + error->all(FLERR, "Fix {} for fix ave/chunk not computed at compatible time", val.id); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/chunk does not exist"); - value2index[m] = ivariable; - - } else value2index[m] = -1; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/chunk does not exist", val.id); + } } // need to reset nvalid if nvalid < ntimestep b/c minimize was performed @@ -526,7 +500,7 @@ void FixAveChunk::setup(int /*vflag*/) void FixAveChunk::end_of_step() { - int i,j,m,n,index; + int i,j,m,index; // skip if not step which requires doing something @@ -608,15 +582,15 @@ void FixAveChunk::end_of_step() modify->clearstep_compute(); - for (m = 0; m < nvalues; m++) { - n = value2index[m]; - j = argindex[m]; + m = 0; + for (auto &val : values) { + j = val.argindex; // V,F adds velocities,forces to values - if (which[m] == ArgInfo::V || which[m] == ArgInfo::F) { + if (val.which == ArgInfo::V || val.which == ArgInfo::F) { double **attribute; - if (which[m] == ArgInfo::V) attribute = atom->v; + if (val.which == ArgInfo::V) attribute = atom->v; else attribute = atom->f; for (i = 0; i < nlocal; i++) @@ -627,7 +601,7 @@ void FixAveChunk::end_of_step() // DENSITY_NUMBER adds 1 to values - } else if (which[m] == ArgInfo::DENSITY_NUMBER) { + } else if (val.which == ArgInfo::DENSITY_NUMBER) { for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && ichunk[i] > 0) { @@ -637,8 +611,7 @@ void FixAveChunk::end_of_step() // DENSITY_MASS or MASS adds mass to values - } else if ((which[m] == ArgInfo::DENSITY_MASS) - || (which[m] == ArgInfo::MASS)) { + } else if ((val.which == ArgInfo::DENSITY_MASS) || (val.which == ArgInfo::MASS)) { int *type = atom->type; double *mass = atom->mass; double *rmass = atom->rmass; @@ -660,7 +633,7 @@ void FixAveChunk::end_of_step() // TEMPERATURE adds KE to values // subtract and restore velocity bias if requested - } else if (which[m] == ArgInfo::TEMPERATURE) { + } else if (val.which == ArgInfo::TEMPERATURE) { if (biasflag) { if (tbias->invoked_scalar != ntimestep) tbias->compute_scalar(); @@ -694,14 +667,13 @@ void FixAveChunk::end_of_step() // COMPUTE adds its scalar or vector component to values // invoke compute if not previously invoked - } else if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[n]; - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + } else if (val.which == ArgInfo::COMPUTE) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - double *vector = compute->vector_atom; - double **array = compute->array_atom; + double *vector = val.val.c->vector_atom; + double **array = val.val.c->array_atom; int jm1 = j - 1; for (i = 0; i < nlocal; i++) @@ -714,9 +686,9 @@ void FixAveChunk::end_of_step() // FIX adds its scalar or vector component to values // access fix fields, guaranteed to be ready - } else if (which[m] == ArgInfo::FIX) { - double *vector = modify->fix[n]->vector_atom; - double **array = modify->fix[n]->array_atom; + } else if (val.which == ArgInfo::FIX) { + double *vector = val.val.f->vector_atom; + double **array = val.val.f->array_atom; int jm1 = j - 1; for (i = 0; i < nlocal; i++) @@ -729,14 +701,14 @@ void FixAveChunk::end_of_step() // VARIABLE adds its per-atom quantities to values // evaluate atom-style variable - } else if (which[m] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { if (atom->nmax > maxvar) { maxvar = atom->nmax; memory->destroy(varatom); memory->create(varatom,maxvar,"ave/chunk:varatom"); } - input->variable->compute_atom(n,igroup,varatom,1,0); + input->variable->compute_atom(val.val.v,igroup,varatom,1,0); for (i = 0; i < nlocal; i++) if (mask[i] & groupbit && ichunk[i] > 0) { @@ -744,6 +716,7 @@ void FixAveChunk::end_of_step() values_one[index][m] += varatom[i]; } } + ++m; } // process the current sample @@ -783,14 +756,14 @@ void FixAveChunk::end_of_step() for (m = 0; m < nchunk; m++) { if (count_many[m] > 0.0) for (j = 0; j < nvalues; j++) { - if (which[j] == ArgInfo::TEMPERATURE) { + if (values[j].which == ArgInfo::TEMPERATURE) { values_many[m][j] += mvv2e*values_one[m][j] / ((cdof + adof*count_many[m]) * boltz); - } else if (which[j] == ArgInfo::DENSITY_NUMBER) { + } else if (values[j].which == ArgInfo::DENSITY_NUMBER) { if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; else values_one[m][j] /= chunk_volume_vec[m]; values_many[m][j] += values_one[m][j]; - } else if (which[j] == ArgInfo::DENSITY_MASS) { + } else if (values[j].which == ArgInfo::DENSITY_MASS) { if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; else values_one[m][j] /= chunk_volume_vec[m]; values_many[m][j] += mv2d*values_one[m][j]; @@ -853,13 +826,13 @@ void FixAveChunk::end_of_step() for (m = 0; m < nchunk; m++) { if (count_sum[m] > 0.0) for (j = 0; j < nvalues; j++) { - if (which[j] == ArgInfo::TEMPERATURE) { + if (values[j].which == ArgInfo::TEMPERATURE) { values_sum[m][j] *= mvv2e/((repeat*cdof + adof*count_sum[m])*boltz); - } else if (which[j] == ArgInfo::DENSITY_NUMBER) { + } else if (values[j].which == ArgInfo::DENSITY_NUMBER) { if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; else values_sum[m][j] /= chunk_volume_vec[m]; values_sum[m][j] /= repeat; - } else if (which[j] == ArgInfo::DENSITY_MASS) { + } else if (values[j].which == ArgInfo::DENSITY_MASS) { if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; else values_sum[m][j] /= chunk_volume_vec[m]; values_sum[m][j] *= mv2d/repeat; @@ -1044,8 +1017,7 @@ void FixAveChunk::allocate() if (ave == WINDOW) { memory->create(count_list,nwindow,nchunk,"ave/chunk:count_list"); - memory->create(values_list,nwindow,nchunk,nvalues, - "ave/chunk:values_list"); + memory->create(values_list,nwindow,nchunk,nvalues,"ave/chunk:values_list"); } // reinitialize regrown count/values total since they accumulate diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 1183b089e8..0919a17acf 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -36,15 +36,24 @@ class FixAveChunk : public Fix { double memory_usage() override; private: - int nvalues; - int nrepeat, nfreq, irepeat; + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + + int nvalues, nrepeat, nfreq, irepeat; int normflag, scaleflag, overwrite, biasflag, colextra; bigint nvalid, nvalid_last; double adof, cdof; char *format, *format_user; char *tstring, *sstring, *id_bias; - int *which, *argindex, *value2index; - char **ids; class Compute *tbias; // ptr to additional bias compute FILE *fp; diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 17182c8667..d506e17761 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -21,6 +21,7 @@ #include "fix_ave_correlate.h" #include "arg_info.h" +#include "comm.h" #include "compute.h" #include "error.h" #include "input.h" @@ -34,23 +35,20 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{ONE,RUNNING}; -enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL}; +enum { ONE, RUNNING }; +enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL }; /* ---------------------------------------------------------------------- */ -FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): - Fix (lmp, narg, arg), - nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), fp(nullptr), - count(nullptr), values(nullptr), corr(nullptr), save_count(nullptr), save_corr(nullptr) +FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), fp(nullptr), count(nullptr), cvalues(nullptr), corr(nullptr), + save_count(nullptr), save_corr(nullptr) { - if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command"); + if (narg < 7) utils::missing_cmd_args(FLERR, "fix ave/correlate", error); - MPI_Comm_rank(world,&me); - - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); time_depend = 1; global_freq = nfreq; @@ -59,34 +57,31 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): int expand = 0; char **earg; - int nargnew = utils::expand_args(FLERR,narg-6,&arg[6],0,earg,lmp); + int nargnew = utils::expand_args(FLERR, narg - 6, &arg[6], 0, earg, lmp); if (earg != &arg[6]) expand = 1; arg = earg; - // parse values until one isn't recognized - - which = new int[nargnew]; - argindex = new int[nargnew]; - ids = new char*[nargnew]; - value2index = new int[nargnew]; - nvalues = 0; + // parse values int iarg = 0; while (iarg < nargnew) { ArgInfo argi(arg[iarg]); + value_t val; if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Invalid fix ave/correlate command"); + error->all(FLERR, "Unknown fix ave/correlate data type: {}", arg[iarg]); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); + val.val.c = nullptr; - nvalues++; + values.push_back(val); iarg++; } + nvalues = values.size(); // optional args @@ -102,32 +97,32 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): while (iarg < nargnew) { if (strcmp(arg[iarg],"type") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate type", error); if (strcmp(arg[iarg+1],"auto") == 0) type = AUTO; else if (strcmp(arg[iarg+1],"upper") == 0) type = UPPER; else if (strcmp(arg[iarg+1],"lower") == 0) type = LOWER; else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER; else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER; else if (strcmp(arg[iarg+1],"full") == 0) type = FULL; - else error->all(FLERR,"Illegal fix ave/correlate command"); + else error->all(FLERR,"Unknown fix ave/correlate type: {}"); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; - else error->all(FLERR,"Illegal fix ave/correlate command"); + else error->all(FLERR,"Unknown fix ave/correlate ave mode: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"start") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate start", error); startstep = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"prefactor") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate prefactor", error); prefactor = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); - if (me == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate file", error); + if (comm->me == 0) { fp = fopen(arg[iarg+1],"w"); if (fp == nullptr) error->one(FLERR,"Cannot open fix ave/correlate file {}:"" {}", @@ -138,75 +133,67 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg],"title1") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate title1", error); delete[] title1; title1 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title2") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate title2", error); delete[] title2; title2 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title3") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate title3", error); delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Illegal fix ave/correlate command"); + } else error->all(FLERR,"Unkown fix ave/correlate keyword: {}", arg[iarg]); } // setup and error check // for fix inputs, check that fix frequency is acceptable - if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) - error->all(FLERR,"Illegal fix ave/correlate command"); - if (nfreq % nevery) - error->all(FLERR,"Illegal fix ave/correlate command"); - if (ave == ONE && nfreq < (nrepeat-1)*nevery) - error->all(FLERR,"Illegal fix ave/correlate command"); + if (nevery <= 0) error->all(FLERR,"Illegal fix ave/correlate nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/correlate nrepeat value: {}", nrepeat); + if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/correlate nfreq value: {}", nfreq); + if (nfreq % nevery || nrepeat*nevery > nfreq) + error->all(FLERR,"Inconsistent fix ave/correlate nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) - error->all(FLERR,"Illegal fix ave/correlate command"); + error->all(FLERR,"Fix ave/correlate overwrite keyword requires ave running setting"); - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); - if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0) - error->all(FLERR, - "Fix ave/correlate compute does not calculate a scalar"); - if (argindex[i] && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR, - "Fix ave/correlate compute does not calculate a vector"); - if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector) - error->all(FLERR,"Fix ave/correlate compute vector " - "is accessed out-of-range"); + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); - if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0) - error->all(FLERR,"Fix ave/correlate fix does not calculate a scalar"); - if (argindex[i] && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR,"Fix ave/correlate fix does not calculate a vector"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector) - error->all(FLERR, - "Fix ave/correlate fix vector is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/correlate " - "not computed at compatible time"); + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for fix ave/correlate does not exist", val.id); + if (val.argindex == 0 && val.val.c->scalar_flag == 0) + error->all(FLERR, "Fix ave/correlate compute {} does not calculate a scalar", val.id); + if (val.argindex && val.val.c->vector_flag == 0) + error->all(FLERR, "Fix ave/correlate compute {} does not calculate a vector", val.id); + if (val.argindex && val.argindex > val.val.c->size_vector) + error->all(FLERR, "Fix ave/correlate compute {} vector is accessed out-of-range", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/correlate does not exist"); - if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0) - error->all(FLERR, - "Fix ave/correlate variable is not equal-style variable"); - if (argindex[i] && input->variable->vectorstyle(ivariable) == 0) - error->all(FLERR, - "Fix ave/correlate variable is not vector-style variable"); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR, "Fix ID {} for fix ave/correlate does not exist", val.id); + if (val.argindex == 0 && val.val.f->scalar_flag == 0) + error->all(FLERR, "Fix ave/correlate fix {} does not calculate a scalar", val.id); + if (val.argindex && val.val.f->vector_flag == 0) + error->all(FLERR, "Fix ave/correlate fix {} does not calculate a vector", val.id); + if (val.argindex && val.argindex > val.val.f->size_vector) + error->all(FLERR, "Fix ave/correlate fix {} vector is accessed out-of-range", val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for fix ave/correlate not computed at compatible time", val.id); + + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for fix ave/correlate does not exist", val.id); + if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) + error->all(FLERR, "Fix ave/correlate variable {} is not equal-style variable", val.id); + if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR, "Fix ave/correlate variable {} is not vector-style variable", val.id); } } @@ -219,7 +206,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): // print file comment lines - if (fp && me == 0) { + if (fp && comm->me == 0) { clearerr(fp); if (title1) fprintf(fp,"%s\n",title1); else fprintf(fp,"# Time-correlated data for fix %s\n",id); @@ -254,7 +241,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing file header"); + error->one(FLERR,"Error writing ave/correlate header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -275,7 +262,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): // set count and corr to zero since they accumulate // also set save versions to zero in case accessed via compute_array() - memory->create(values,nrepeat,nvalues,"ave/correlate:values"); + memory->create(cvalues,nrepeat,nvalues,"ave/correlate:cvalues"); memory->create(count,nrepeat,"ave/correlate:count"); memory->create(save_count,nrepeat,"ave/correlate:save_count"); memory->create(corr,nrepeat,npair,"ave/correlate:corr"); @@ -312,19 +299,13 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg): FixAveCorrelate::~FixAveCorrelate() { - delete[] which; - delete[] argindex; - delete[] value2index; - for (int i = 0; i < nvalues; i++) delete[] ids[i]; - delete[] ids; - - memory->destroy(values); + memory->destroy(cvalues); memory->destroy(count); memory->destroy(save_count); memory->destroy(corr); memory->destroy(save_corr); - if (fp && me == 0) fclose(fp); + if (fp && comm->me == 0) fclose(fp); } /* ---------------------------------------------------------------------- */ @@ -342,24 +323,21 @@ void FixAveCorrelate::init() { // set current indices for all computes,fixes,variables - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); - value2index[i] = icompute; + for (auto &val : values) { - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); - value2index[i] = ifix; + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR, "Compute ID {} for fix ave/correlate does not exist", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/correlate does not exist"); - value2index[i] = ivariable; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/correlate does not exist", val.id); + + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix ave/correlate does not exist", val.id); } } @@ -387,8 +365,7 @@ void FixAveCorrelate::setup(int /*vflag*/) void FixAveCorrelate::end_of_step() { - int i,j,m; - double scalar; + int i,j; // skip if not step which requires doing something @@ -406,51 +383,51 @@ void FixAveCorrelate::end_of_step() lastindex++; if (lastindex == nrepeat) lastindex = 0; - for (i = 0; i < nvalues; i++) { - m = value2index[i]; + i = 0; + for (auto &val : values) { + double scalar = 0.0; // invoke compute if not previously invoked - if (which[i] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[m]; + if (val.which == ArgInfo::COMPUTE) { - if (argindex[i] == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; + if (val.argindex == 0) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) { + val.val.c->compute_scalar(); + val.val.c->invoked_flag |= Compute::INVOKED_SCALAR; } - scalar = compute->scalar; + scalar = val.val.c->scalar; } else { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - scalar = compute->vector[argindex[i]-1]; + scalar = val.val.c->vector[val.argindex-1]; } // access fix fields, guaranteed to be ready - } else if (which[i] == ArgInfo::FIX) { - if (argindex[i] == 0) - scalar = modify->fix[m]->compute_scalar(); + } else if (val.which == ArgInfo::FIX) { + if (val.argindex == 0) + scalar = val.val.f->compute_scalar(); else - scalar = modify->fix[m]->compute_vector(argindex[i]-1); + scalar = val.val.f->compute_vector(val.argindex-1); // evaluate equal-style or vector-style variable - } else if (which[i] == ArgInfo::VARIABLE) { - if (argindex[i] == 0) - scalar = input->variable->compute_equal(m); + } else if (val.which == ArgInfo::VARIABLE) { + if (val.argindex == 0) + scalar = input->variable->compute_equal(val.val.v); else { double *varvec; - int nvec = input->variable->compute_vector(m,&varvec); - int index = argindex[i]; + int nvec = input->variable->compute_vector(val.val.v,&varvec); + int index = val.argindex; if (nvec < index) scalar = 0.0; else scalar = varvec[index-1]; } } - values[lastindex][i] = scalar; + cvalues[lastindex][i++] = scalar; } // fistindex = index in values ring of earliest time sample @@ -484,7 +461,7 @@ void FixAveCorrelate::end_of_step() // output result to file - if (fp && me == 0) { + if (fp && comm->me == 0) { clearerr(fp); if (overwrite) platform::fseek(fp,filepos); fmt::print(fp,"{} {}\n",ntimestep,nrepeat); @@ -499,7 +476,7 @@ void FixAveCorrelate::end_of_step() fprintf(fp,"\n"); } if (ferror(fp)) - error->one(FLERR,"Error writing out correlation data"); + error->one(FLERR,"Error writing out fix ave/correlate data: {}", utils::getsyserror()); fflush(fp); @@ -539,7 +516,7 @@ void FixAveCorrelate::accumulate() for (k = 0; k < nsample; k++) { ipair = 0; for (i = 0; i < nvalues; i++) { - corr[k][ipair++] += values[m][i]*values[n][i]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][i]; } m--; if (m < 0) m = nrepeat-1; @@ -550,7 +527,7 @@ void FixAveCorrelate::accumulate() ipair = 0; for (i = 0; i < nvalues; i++) for (j = i+1; j < nvalues; j++) - corr[k][ipair++] += values[m][i]*values[n][j]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][j]; m--; if (m < 0) m = nrepeat-1; } @@ -560,7 +537,7 @@ void FixAveCorrelate::accumulate() ipair = 0; for (i = 0; i < nvalues; i++) for (j = 0; j < i; j++) - corr[k][ipair++] += values[m][i]*values[n][j]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][j]; m--; if (m < 0) m = nrepeat-1; } @@ -570,7 +547,7 @@ void FixAveCorrelate::accumulate() ipair = 0; for (i = 0; i < nvalues; i++) for (j = i; j < nvalues; j++) - corr[k][ipair++] += values[m][i]*values[n][j]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][j]; m--; if (m < 0) m = nrepeat-1; } @@ -580,7 +557,7 @@ void FixAveCorrelate::accumulate() ipair = 0; for (i = 0; i < nvalues; i++) for (j = 0; j <= i; j++) - corr[k][ipair++] += values[m][i]*values[n][j]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][j]; m--; if (m < 0) m = nrepeat-1; } @@ -590,7 +567,7 @@ void FixAveCorrelate::accumulate() ipair = 0; for (i = 0; i < nvalues; i++) for (j = 0; j < nvalues; j++) - corr[k][ipair++] += values[m][i]*values[n][j]; + corr[k][ipair++] += cvalues[m][i]*cvalues[n][j]; m--; if (m < 0) m = nrepeat-1; } diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 517740a121..8637988b8b 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,11 +35,20 @@ class FixAveCorrelate : public Fix { double compute_array(int, int) override; private: - int me, nvalues; - int nrepeat, nfreq; + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + + int nvalues, nrepeat, nfreq; bigint nvalid, nvalid_last; - int *which, *argindex, *value2index; - char **ids; FILE *fp; int type, ave, startstep, overwrite; @@ -52,7 +61,7 @@ class FixAveCorrelate : public Fix { int npair; // number of correlation pairs to calculate int *count; - double **values, **corr; + double **cvalues, **corr; int *save_count; // saved values at Nfreq for output via compute_array() double **save_corr; diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index c2acd652ad..157e43610a 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -16,6 +16,7 @@ #include "arg_info.h" #include "atom.h" +#include "comm.h" #include "compute.h" #include "error.h" #include "input.h" @@ -29,29 +30,24 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{ONE,RUNNING}; -enum{SCALAR,VECTOR,WINDOW}; -enum{DEFAULT,GLOBAL,PERATOM,LOCAL}; -enum{IGNORE,END,EXTRA}; - +enum { ONE, RUNNING }; +enum { SCALAR, VECTOR, WINDOW }; +enum { DEFAULT, GLOBAL, PERATOM, LOCAL }; +enum { IGNORE, END, EXTRA }; #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), - ids(nullptr), fp(nullptr), stats_list(nullptr), - bin(nullptr), bin_total(nullptr), bin_all(nullptr), bin_list(nullptr), - coord(nullptr), vector(nullptr) + Fix(lmp, narg, arg), nvalues(0), fp(nullptr), stats_list(nullptr), bin(nullptr), + bin_total(nullptr), bin_all(nullptr), bin_list(nullptr), coord(nullptr), vector(nullptr) { - if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command"); + auto mycmd = fmt::format("fix {}", style); + if (narg < 10) utils::missing_cmd_args(FLERR, mycmd, error); - MPI_Comm_rank(world,&me); - - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nrepeat = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nrepeat = utils::inumeric(FLERR, arg[4], false, lmp); + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); global_freq = nfreq; vector_flag = 1; @@ -63,9 +59,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : dynamic_group_allow = 1; time_depend = 1; - lo = utils::numeric(FLERR,arg[6],false,lmp); - hi = utils::numeric(FLERR,arg[7],false,lmp); - nbins = utils::inumeric(FLERR,arg[8],false,lmp); + lo = utils::numeric(FLERR, arg[6], false, lmp); + hi = utils::numeric(FLERR, arg[7], false, lmp); + nbins = utils::inumeric(FLERR, arg[8], false, lmp); // scan values to count them // then read options so know mode = SCALAR/VECTOR before re-reading values @@ -91,7 +87,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } else break; } - if (nvalues == 0) error->all(FLERR,"No values in fix ave/histo command"); + if (nvalues == 0) error->all(FLERR,"No values in {} command", mycmd); options(iarg,narg,arg); @@ -100,70 +96,65 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : int expand = 0; char **earg; - nvalues = utils::expand_args(FLERR,nvalues,&arg[9],mode,earg,lmp); + nvalues = utils::expand_args(FLERR, nvalues, &arg[9], mode, earg, lmp); if (earg != &arg[9]) expand = 1; arg = earg; // parse values - which = new int[nvalues]; - argindex = new int[nvalues]; - value2index = new int[nvalues]; - ids = new char*[nvalues]; + values.clear(); for (int i = 0; i < nvalues; i++) { + value_t val; + val.id = ""; + val.val.c = nullptr; + if (strcmp(arg[i],"x") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 0; - ids[i] = nullptr; + val.which = ArgInfo::X; + val.argindex = 0; } else if (strcmp(arg[i],"y") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 1; - ids[i] = nullptr; + val.which = ArgInfo::X; + val.argindex = 1; } else if (strcmp(arg[i],"z") == 0) { - which[i] = ArgInfo::X; - argindex[i] = 2; - ids[i] = nullptr; + val.which = ArgInfo::X; + val.argindex = 2; } else if (strcmp(arg[i],"vx") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 0; - ids[i] = nullptr; + val.which = ArgInfo::V; + val.argindex = 0; } else if (strcmp(arg[i],"vy") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 1; - ids[i] = nullptr; + val.which = ArgInfo::V; + val.argindex = 1; } else if (strcmp(arg[i],"vz") == 0) { - which[i] = ArgInfo::V; - argindex[i] = 2; - ids[i] = nullptr; + val.which = ArgInfo::V; + val.argindex = 2; } else if (strcmp(arg[i],"fx") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 0; - ids[i] = nullptr; + val.which = ArgInfo::F; + val.argindex = 0; } else if (strcmp(arg[i],"fy") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 1; - ids[i] = nullptr; + val.which = ArgInfo::F; + val.argindex = 1; } else if (strcmp(arg[i],"fz") == 0) { - which[i] = ArgInfo::F; - argindex[i] = 2; - ids[i] = nullptr; + val.which = ArgInfo::F; + val.argindex = 2; } else { ArgInfo argi(arg[i]); if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Invalid fix ave/histo command"); + error->all(FLERR,"Invalid {} argument: {}", mycmd, arg[i]); - which[i] = argi.get_type(); - argindex[i] = argi.get_index1(); - ids[i] = argi.copy_name(); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); } + values.push_back(val); } + if (nvalues != (int)values.size()) + error->all(FLERR, "Could not parse value data consistently for {}", mycmd); // if wildcard expansion occurred, free earg memory from expand_args() @@ -175,69 +166,67 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : // check input args for kind consistency // all inputs must all be global, per-atom, or local - if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) - error->all(FLERR,"Illegal fix ave/histo command"); + if (nevery <= 0) + error->all(FLERR,"Illegal {} nevery value: {}", mycmd, nevery); + if (nrepeat <= 0) + error->all(FLERR,"Illegal {} nrepeat value: {}", mycmd, nrepeat); + if (nfreq <= 0) + error->all(FLERR,"Illegal {} nfreq value: {}", mycmd, nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Illegal fix ave/histo command"); - if (lo >= hi) error->all(FLERR,"Illegal fix ave/histo command"); - if (nbins <= 0) error->all(FLERR,"Illegal fix ave/histo command"); + error->all(FLERR,"Inconsistent {} nevery/nrepeat/nfreq values", mycmd); if (ave != RUNNING && overwrite) - error->all(FLERR,"Illegal fix ave/histo command"); + error->all(FLERR,"{} overwrite keyword requires ave running setting", mycmd); int kindglobal,kindperatom,kindlocal; - - for (int i = 0; i < nvalues; i++) { + for (auto &val : values) { kindglobal = kindperatom = kindlocal = 0; - if ((which[i] == ArgInfo::X) || (which[i] == ArgInfo::V) - || (which[i] == ArgInfo::F)) { + if ((val.which == ArgInfo::X) || (val.which == ArgInfo::V) || (val.which == ArgInfo::F)) { kindperatom = 1; - } else if (which[i] == ArgInfo::COMPUTE) { - int c_id = modify->find_compute(ids[i]); - if (c_id < 0) error->all(FLERR,"Fix ave/histo input is invalid compute"); - Compute *compute = modify->compute[c_id]; + } else if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR,"Compute ID {} for {} does not exist", val.id, mycmd); // computes can produce multiple kinds of output - if (compute->scalar_flag || compute->vector_flag || compute->array_flag) + if (val.val.c->scalar_flag || val.val.c->vector_flag || val.val.c->array_flag) kindglobal = 1; - if (compute->peratom_flag) kindperatom = 1; - if (compute->local_flag) kindlocal = 1; + if (val.val.c->peratom_flag) kindperatom = 1; + if (val.val.c->local_flag) kindlocal = 1; - } else if (which[i] == ArgInfo::FIX) { - int f_id = modify->find_fix(ids[i]); - if (f_id < 0) error->all(FLERR,"Fix ave/histo input is invalid fix"); - Fix *fix = modify->fix[f_id]; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR,"Fix ID {} for {} does not exist", val.id, mycmd); // fixes can produce multiple kinds of output - if (fix->scalar_flag || fix->vector_flag || fix->array_flag) + if (val.val.f->scalar_flag || val.val.f->vector_flag || val.val.f->array_flag) kindglobal = 1; - if (fix->peratom_flag) kindperatom = 1; - if (fix->local_flag) kindlocal = 1; + if (val.val.f->peratom_flag) kindperatom = 1; + if (val.val.f->local_flag) kindlocal = 1; - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Fix ave/histo input is invalid variable"); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd); // variables only produce one kind of output - if (input->variable->equalstyle(ivariable)) kindglobal = 1; - else if (input->variable->atomstyle(ivariable)) kindperatom = 1; - else error->all(FLERR,"Fix ave/histo input is invalid kind of variable"); + if (input->variable->equalstyle(val.val.v)) kindglobal = 1; + else if (input->variable->atomstyle(val.val.v)) kindperatom = 1; + else error->all(FLERR,"{} variable {} is incompatible style", mycmd, val.id); } if (kind == DEFAULT) { if (kindglobal + kindperatom + kindlocal > 1) - error->all(FLERR,"Fix ave/histo input kind is ambiguous"); + error->all(FLERR,"{} input kind is ambiguous", mycmd); if (kindglobal) kind = GLOBAL; if (kindperatom) kind = PERATOM; if (kindlocal) kind = LOCAL; } else if (kind == GLOBAL) { if (!kindglobal) - error->all(FLERR,"Fix ave/histo input kind is invalid"); + error->all(FLERR,"{} input kind is not global", mycmd); } else if (kind == PERATOM) { if (!kindperatom) - error->all(FLERR,"Fix ave/histo input kind is invalid"); + error->all(FLERR,"{} input kind is not peratom", mycmd); } else if (kind == LOCAL) { if (!kindlocal) - error->all(FLERR,"Fix ave/histo input kind is invalid"); + error->all(FLERR,"{} input kind is not local", mycmd); } } @@ -245,183 +234,112 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : // for fix inputs, check that fix frequency is acceptable if (kind == PERATOM && mode == SCALAR) - error->all(FLERR, - "Fix ave/histo cannot input per-atom values in scalar mode"); + error->all(FLERR, "{} cannot process per-atom values in scalar mode", mycmd); if (kind == LOCAL && mode == SCALAR) - error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode"); + error->all(FLERR,"{} cannot process local values in scalar mode", mycmd); - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/histo does not exist"); - if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate a global scalar"); - if (argindex[i] && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate a global vector"); - if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector) - error->all(FLERR, - "Fix ave/histo compute vector is accessed out-of-range"); + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { + if (val.argindex == 0 && val.val.c->scalar_flag == 0) + error->all(FLERR, "{} compute {} does not calculate a global scalar", mycmd, val.id); + if (val.argindex && val.val.c->vector_flag == 0) + error->all(FLERR, "{} compute {} does not calculate a global vector", mycmd, val.id); + if (val.argindex && val.argindex > val.val.c->size_vector) + error->all(FLERR, "{} compute {} vector is accessed out-of-range", mycmd, val.id); - } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/histo does not exist"); - if (argindex[i] == 0 && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate a global vector"); - if (argindex[i] && modify->compute[icompute]->array_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate a global array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_array_cols) - error->all(FLERR, - "Fix ave/histo compute array is accessed out-of-range"); + } else if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) { + if (val.argindex == 0 && val.val.c->vector_flag == 0) + error->all(FLERR, "{} compute {} does not calculate a global vector", mycmd, val.id); + if (val.argindex && val.val.c->array_flag == 0) + error->all(FLERR, "{} compute {} does not calculate a global array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.c->size_array_cols) + error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); - } else if (which[i] == ArgInfo::COMPUTE && kind == PERATOM) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/histo does not exist"); - if (modify->compute[icompute]->peratom_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate per-atom values"); - if (argindex[i] == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Fix ave/histo compute does not " - "calculate a per-atom vector"); - if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR,"Fix ave/histo compute does not " - "calculate a per-atom array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, - "Fix ave/histo compute array is accessed out-of-range"); + } else if (val.which == ArgInfo::COMPUTE && kind == PERATOM) { + if (val.val.c->peratom_flag == 0) + error->all(FLERR, "{} compute {} does not calculate per-atom values", mycmd, val.id); + if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) + error->all(FLERR, "{} compute {} does not calculate a per-atom vector", mycmd, val.id); + if (val.argindex && val.val.c->size_peratom_cols == 0) + error->all(FLERR, "{} compute {} does not calculate a per-atom array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.c->size_peratom_cols) + error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); - } else if (which[i] == ArgInfo::COMPUTE && kind == LOCAL) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/histo does not exist"); - if (modify->compute[icompute]->local_flag == 0) - error->all(FLERR, - "Fix ave/histo compute does not calculate local values"); - if (argindex[i] == 0 && - modify->compute[icompute]->size_local_cols != 0) - error->all(FLERR,"Fix ave/histo compute does not " - "calculate a local vector"); - if (argindex[i] && modify->compute[icompute]->size_local_cols == 0) - error->all(FLERR,"Fix ave/histo compute does not " - "calculate a local array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_local_cols) - error->all(FLERR, - "Fix ave/histo compute array is accessed out-of-range"); + } else if (val.which == ArgInfo::COMPUTE && kind == LOCAL) { + if (val.val.c->local_flag == 0) + error->all(FLERR, "{} compute {} does not calculate local values", mycmd, val.id); + if (val.argindex == 0 && val.val.c->size_local_cols != 0) + error->all(FLERR, "{} compute {} does not calculate a local vector", mycmd, val.id); + if (val.argindex && val.val.c->size_local_cols == 0) + error->all(FLERR, "{} compute {} does not calculate a local array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.c->size_local_cols) + error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); - } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/histo does not exist"); - if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0) - error->all(FLERR, - "Fix ave/histo fix does not calculate a global scalar"); - if (argindex[i] && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR, - "Fix ave/histo fix does not calculate a global vector"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector) - error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR, - "Fix for fix ave/histo not computed at compatible time"); + } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) { + if (val.argindex == 0 && val.val.f->scalar_flag == 0) + error->all(FLERR, "{} fix {} does not calculate a global scalar", mycmd, val.id); + if (val.argindex && val.val.f->vector_flag == 0) + error->all(FLERR, "{} fix {} does not calculate a global vector", mycmd, val.id); + if (val.argindex && val.argindex > val.val.f->size_vector) + error->all(FLERR, "{} fix {} vector is accessed out-of-range", mycmd, val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); - } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/histo does not exist"); - if (argindex[i] == 0 && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR, - "Fix ave/histo fix does not calculate a global vector"); - if (argindex[i] && modify->fix[ifix]->array_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate a global array"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols) - error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR, - "Fix for fix ave/histo not computed at compatible time"); + } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) { + if (val.argindex == 0 && val.val.f->vector_flag == 0) + error->all(FLERR, "{} fix {} does not calculate a global vector", mycmd, val.id); + if (val.argindex && val.val.f->array_flag == 0) + error->all(FLERR, "{} fix {} does not calculate a global array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.f->size_array_cols) + error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); - } else if (which[i] == ArgInfo::FIX && kind == PERATOM) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/histo does not exist"); - if (modify->fix[ifix]->peratom_flag == 0) - error->all(FLERR, - "Fix ave/histo fix does not calculate per-atom values"); - if (argindex[i] == 0 && - modify->fix[ifix]->size_peratom_cols != 0) - error->all(FLERR,"Fix ave/histo fix does not " - "calculate a per-atom vector"); - if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) - error->all(FLERR,"Fix ave/histo fix does not " - "calculate a per-atom array"); - if (argindex[i] && - argindex[i] > modify->fix[ifix]->size_peratom_cols) - error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR, - "Fix for fix ave/histo not computed at compatible time"); + } else if (val.which == ArgInfo::FIX && kind == PERATOM) { + if (val.val.f->peratom_flag == 0) + error->all(FLERR, "{} fix {} does not calculate per-atom values", mycmd, val.id); + if (val.argindex == 0 && val.val.f->size_peratom_cols != 0) + error->all(FLERR," {} fix {} does not calculate a per-atom vector", mycmd, val.id); + if (val.argindex && val.val.f->size_peratom_cols == 0) + error->all(FLERR, "{} fix {} does not ""calculate a per-atom array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.f->size_peratom_cols) + error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); - } else if (which[i] == ArgInfo::FIX && kind == LOCAL) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/histo does not exist"); - if (modify->fix[ifix]->local_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate local values"); - if (argindex[i] == 0 && - modify->fix[ifix]->size_local_cols != 0) - error->all(FLERR,"Fix ave/histo fix does not " - "calculate a local vector"); - if (argindex[i] && modify->fix[ifix]->size_local_cols == 0) - error->all(FLERR,"Fix ave/histo fix does not " - "calculate a local array"); - if (argindex[i] && - argindex[i] > modify->fix[ifix]->size_local_cols) - error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); - if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR, - "Fix for fix ave/histo not computed at compatible time"); + } else if (val.which == ArgInfo::FIX && kind == LOCAL) { + if (val.val.f->local_flag == 0) + error->all(FLERR, "{} fix {} does not calculate local values", mycmd, val.id); + if (val.argindex == 0 && val.val.f->size_local_cols != 0) + error->all(FLERR, "{} fix {} does not calculate a local vector", mycmd, val.id); + if (val.argindex && val.val.f->size_local_cols == 0) + error->all(FLERR, "{} fix does not calculate a local array", mycmd, val.id); + if (val.argindex && val.argindex > val.val.f->size_local_cols) + error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + if (nevery % val.val.f->global_freq) + error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); - } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == SCALAR) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/histo does not exist"); - if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/histo variable is not equal-style variable"); - if (argindex[i] && input->variable->vectorstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); + } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL && mode == SCALAR) { + if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) + error->all(FLERR,"{} variable {} is not equal-style variable", mycmd, val.id); + if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR,"{} variable {} is not vector-style variable" , mycmd, val.id); - } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == VECTOR) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/histo does not exist"); - if (argindex[i] == 0 && input->variable->vectorstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); - if (argindex[i]) - error->all(FLERR,"Fix ave/histo variable cannot be indexed"); + } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL && mode == VECTOR) { + if (val.argindex == 0 && input->variable->vectorstyle(val.val.v) == 0) + error->all(FLERR,"{} variable {} is not vector-style variable", mycmd, val.id); + if (val.argindex) error->all(FLERR,"{} variable {} cannot be indexed", mycmd, val.id); - } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/histo does not exist"); - if (argindex[i] == 0 && input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Fix ave/histo variable is not atom-style variable"); - if (argindex[i]) - error->all(FLERR,"Fix ave/histo variable cannot be indexed"); + } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { + if (val.argindex == 0 && input->variable->atomstyle(val.val.v) == 0) + error->all(FLERR,"{} variable {} is not atom-style variable", mycmd, val.id); + if (val.argindex) error->all(FLERR,"{} variable {} cannot be indexed", mycmd, val.id); } } // print file comment lines - if (fp && me == 0) { + if (fp && comm->me == 0) { clearerr(fp); if (title1) fprintf(fp,"%s\n",title1); else fprintf(fp,"# Histogrammed data for fix %s\n",id); @@ -431,9 +349,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (title3) fprintf(fp,"%s\n",title3); else fprintf(fp,"# Bin Coord Count Count/Total\n"); - if (ferror(fp)) - error->one(FLERR,"Error writing file header"); - + if (ferror(fp)) error->one(FLERR,"Error writing file header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -502,13 +418,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : FixAveHisto::~FixAveHisto() { - delete[] which; - delete[] argindex; - delete[] value2index; - for (int i = 0; i < nvalues; i++) delete[] ids[i]; - delete[] ids; - - if (fp && me == 0) fclose(fp); + if (fp && comm->me == 0) fclose(fp); delete[] bin; delete[] bin_total; @@ -532,26 +442,20 @@ int FixAveHisto::setmask() void FixAveHisto::init() { - // set current indices for all computes,fixes,variables + auto mycmd = fmt::format("fix {}", style); - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix ave/histo does not exist"); - value2index[i] = icompute; + // update indices/pointers for all computes,fixes,variables - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix ave/histo does not exist"); - value2index[i] = ifix; - - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix ave/histo does not exist"); - value2index[i] = ivariable; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) error->all(FLERR,"Compute ID {} for {} does not exist", val.id, mycmd); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) error->all(FLERR,"Fix ID {} for {} does not exist", val.id, mycmd); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd); } } @@ -577,8 +481,6 @@ void FixAveHisto::setup(int /*vflag*/) void FixAveHisto::end_of_step() { - int i,j,m; - // skip if not step which requires doing something bigint ntimestep = update->ntimestep; @@ -591,7 +493,7 @@ void FixAveHisto::end_of_step() stats[0] = stats[1] = 0.0; stats[2] = BIG; stats[3] = -BIG; - for (i = 0; i < nbins; i++) bin[i] = 0.0; + for (int i = 0; i < nbins; i++) bin[i] = 0.0; } // accumulate results of computes,fixes,variables to local copy @@ -599,132 +501,128 @@ void FixAveHisto::end_of_step() modify->clearstep_compute(); - for (i = 0; i < nvalues; i++) { - m = value2index[i]; - j = argindex[i]; + for (auto &val : values) { + int j = val.argindex; // atom attributes - if (which[i] == ArgInfo::X) + if (val.which == ArgInfo::X) bin_atoms(&atom->x[0][j],3); - else if (which[i] == ArgInfo::V) + else if (val.which == ArgInfo::V) bin_atoms(&atom->v[0][j],3); - else if (which[i] == ArgInfo::F) + else if (val.which == ArgInfo::F) bin_atoms(&atom->f[0][j],3); // invoke compute if not previously invoked - if (which[i] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[m]; + if (val.which == ArgInfo::COMPUTE) { if (kind == GLOBAL && mode == SCALAR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) { + val.val.c->compute_scalar(); + val.val.c->invoked_flag |= Compute::INVOKED_SCALAR; } - bin_one(compute->scalar); + bin_one(val.val.c->scalar); } else { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - bin_one(compute->vector[j-1]); + bin_one(val.val.c->vector[j-1]); } } else if (kind == GLOBAL && mode == VECTOR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - bin_vector(compute->size_vector,compute->vector,1); + bin_vector(val.val.c->size_vector,val.val.c->vector,1); } else { - if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { - compute->compute_array(); - compute->invoked_flag |= Compute::INVOKED_ARRAY; + if (!(val.val.c->invoked_flag & Compute::INVOKED_ARRAY)) { + val.val.c->compute_array(); + val.val.c->invoked_flag |= Compute::INVOKED_ARRAY; } - if (compute->array) - bin_vector(compute->size_array_rows,&compute->array[0][j-1], - compute->size_array_cols); + if (val.val.c->array) + bin_vector(val.val.c->size_array_rows,&val.val.c->array[0][j-1], + val.val.c->size_array_cols); } } else if (kind == PERATOM) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } if (j == 0) - bin_atoms(compute->vector_atom,1); - else if (compute->array_atom) - bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols); + bin_atoms(val.val.c->vector_atom,1); + else if (val.val.c->array_atom) + bin_atoms(&val.val.c->array_atom[0][j-1],val.val.c->size_peratom_cols); } else if (kind == LOCAL) { - if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) { - compute->compute_local(); - compute->invoked_flag |= Compute::INVOKED_LOCAL; + if (!(val.val.c->invoked_flag & Compute::INVOKED_LOCAL)) { + val.val.c->compute_local(); + val.val.c->invoked_flag |= Compute::INVOKED_LOCAL; } if (j == 0) - bin_vector(compute->size_local_rows,compute->vector_local,1); - else if (compute->array_local) - bin_vector(compute->size_local_rows,&compute->array_local[0][j-1], - compute->size_local_cols); + bin_vector(val.val.c->size_local_rows,val.val.c->vector_local,1); + else if (val.val.c->array_local) + bin_vector(val.val.c->size_local_rows,&val.val.c->array_local[0][j-1], + val.val.c->size_local_cols); } // access fix fields, guaranteed to be ready - } else if (which[i] == ArgInfo::FIX) { - - Fix *fix = modify->fix[m]; + } else if (val.which == ArgInfo::FIX) { if (kind == GLOBAL && mode == SCALAR) { - if (j == 0) bin_one(fix->compute_scalar()); - else bin_one(fix->compute_vector(j-1)); + if (j == 0) bin_one(val.val.f->compute_scalar()); + else bin_one(val.val.f->compute_vector(j-1)); } else if (kind == GLOBAL && mode == VECTOR) { if (j == 0) { - int n = fix->size_vector; - for (i = 0; i < n; i++) bin_one(fix->compute_vector(i)); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) bin_one(val.val.f->compute_vector(i)); } else { - int n = fix->size_vector; - for (i = 0; i < n; i++) bin_one(fix->compute_array(i,j-1)); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) bin_one(val.val.f->compute_array(i,j-1)); } } else if (kind == PERATOM) { - if (j == 0) bin_atoms(fix->vector_atom,1); - else if (fix->array_atom) - bin_atoms(fix->array_atom[j-1],fix->size_peratom_cols); + if (j == 0) bin_atoms(val.val.f->vector_atom,1); + else if (val.val.f->array_atom) + bin_atoms(val.val.f->array_atom[j-1],val.val.f->size_peratom_cols); } else if (kind == LOCAL) { - if (j == 0) bin_vector(fix->size_local_rows,fix->vector_local,1); - else if (fix->array_local) - bin_vector(fix->size_local_rows,&fix->array_local[0][j-1], - fix->size_local_cols); + if (j == 0) bin_vector(val.val.f->size_local_rows,val.val.f->vector_local,1); + else if (val.val.f->array_local) + bin_vector(val.val.f->size_local_rows,&val.val.f->array_local[0][j-1], + val.val.f->size_local_cols); } // evaluate equal-style or vector-style or atom-style variable - } else if (which[i] == ArgInfo::VARIABLE) { + } else if (val.which == ArgInfo::VARIABLE) { if (kind == GLOBAL && mode == SCALAR) { - if (j == 0) bin_one(input->variable->compute_equal(m)); + if (j == 0) bin_one(input->variable->compute_equal(val.val.v)); else { double *varvec; - int nvec = input->variable->compute_vector(m,&varvec); + int nvec = input->variable->compute_vector(val.val.v,&varvec); if (nvec < j) bin_one(0.0); else bin_one(varvec[j-1]); } } else if (kind == GLOBAL && mode == VECTOR) { double *varvec; - int nvec = input->variable->compute_vector(m,&varvec); + int nvec = input->variable->compute_vector(val.val.v,&varvec); bin_vector(nvec,varvec,1); - } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) { + } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { if (atom->nmax > maxatom) { memory->destroy(vector); maxatom = atom->nmax; memory->create(vector,maxatom,"ave/histo:vector"); } - input->variable->compute_atom(m,igroup,vector,1,0); + input->variable->compute_atom(val.val.v,igroup,vector,1,0); bin_atoms(vector,1); } } @@ -756,7 +654,7 @@ void FixAveHisto::end_of_step() stats[1] = stats_all[1]; stats[2] = stats_all[2]; stats[3] = stats_all[3]; - for (i = 0; i < nbins; i++) bin[i] = bin_all[i]; + for (int i = 0; i < nbins; i++) bin[i] = bin_all[i]; } // if ave = ONE, only single Nfreq timestep value is needed @@ -768,16 +666,17 @@ void FixAveHisto::end_of_step() stats_total[1] = stats[1]; stats_total[2] = stats[2]; stats_total[3] = stats[3]; - for (i = 0; i < nbins; i++) bin_total[i] = bin[i]; + for (int i = 0; i < nbins; i++) bin_total[i] = bin[i]; } else if (ave == RUNNING) { stats_total[0] += stats[0]; stats_total[1] += stats[1]; stats_total[2] = MIN(stats_total[2],stats[2]); stats_total[3] = MAX(stats_total[3],stats[3]); - for (i = 0; i < nbins; i++) bin_total[i] += bin[i]; + for (int i = 0; i < nbins; i++) bin_total[i] += bin[i]; } else if (ave == WINDOW) { + int m; stats_total[0] += stats[0]; if (window_limit) stats_total[0] -= stats_list[iwindow][0]; stats_list[iwindow][0] = stats[0]; @@ -790,14 +689,14 @@ void FixAveHisto::end_of_step() stats_list[iwindow][2] = stats[2]; stats_total[2] = stats_list[0][2]; - for (i = 1; i < m; i++) + for (int i = 1; i < m; i++) stats_total[2] = MIN(stats_total[2],stats_list[i][2]); stats_list[iwindow][3] = stats[3]; stats_total[3] = stats_list[0][3]; - for (i = 1; i < m; i++) + for (int i = 1; i < m; i++) stats_total[3] = MAX(stats_total[3],stats_list[i][3]); - for (i = 0; i < nbins; i++) { + for (int i = 0; i < nbins; i++) { bin_total[i] += bin[i]; if (window_limit) bin_total[i] -= bin_list[iwindow][i]; bin_list[iwindow][i] = bin[i]; @@ -812,17 +711,17 @@ void FixAveHisto::end_of_step() // output result to file - if (fp && me == 0) { + if (fp && comm->me == 0) { clearerr(fp); if (overwrite) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) - for (i = 0; i < nbins; i++) + for (int i = 0; i < nbins; i++) fprintf(fp,"%d %g %g %g\n", i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); else - for (i = 0; i < nbins; i++) + for (int i = 0; i < nbins; i++) fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0); if (ferror(fp)) @@ -937,73 +836,74 @@ void FixAveHisto::options(int iarg, int narg, char **arg) title3 = nullptr; // optional args + auto mycmd = fmt::format("fix {}", style); while (iarg < narg) { if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); - if (me == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " file", error); + if (comm->me == 0) { fp = fopen(arg[iarg+1],"w"); if (fp == nullptr) - error->one(FLERR,"Cannot open fix ave/histo file {}: {}", - arg[iarg+1], utils::getsyserror()); + error->one(FLERR, "Cannot open fix ave/histo file {}: {}", + arg[iarg+1], utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"kind") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " kind", error); if (strcmp(arg[iarg+1],"global") == 0) kind = GLOBAL; else if (strcmp(arg[iarg+1],"peratom") == 0) kind = PERATOM; else if (strcmp(arg[iarg+1],"local") == 0) kind = LOCAL; - else error->all(FLERR,"Illegal fix ave/histo command"); + else error->all(FLERR,"Unknown fix ave/histo kind option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW; - else error->all(FLERR,"Illegal fix ave/histo command"); + else error->all(FLERR,"Unknown fix ave/histo ave option: {}", arg[iarg+1]); if (ave == WINDOW) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, mycmd + " ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo command"); + if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo ave window size: {}", nwindow); } iarg += 2; if (ave == WINDOW) iarg++; } else if (strcmp(arg[iarg],"start") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " start", error); startstep = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"mode") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " mode", error); if (strcmp(arg[iarg+1],"scalar") == 0) mode = SCALAR; else if (strcmp(arg[iarg+1],"vector") == 0) mode = VECTOR; - else error->all(FLERR,"Illegal fix ave/histo command"); + else error->all(FLERR,"Unknown fix ave/histo mode option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"beyond") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " beyond", error); if (strcmp(arg[iarg+1],"ignore") == 0) beyond = IGNORE; else if (strcmp(arg[iarg+1],"end") == 0) beyond = END; else if (strcmp(arg[iarg+1],"extra") == 0) beyond = EXTRA; - else error->all(FLERR,"Illegal fix ave/histo command"); + else error->all(FLERR,"Unknown fix ave/histo beyond option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg],"title1") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " title1", error); delete[] title1; title1 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title2") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " title2", error); delete[] title2; title2 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title3") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " title3", error); delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Illegal fix ave/histo command"); + } else error->all(FLERR,"Unknown {} option: {}", mycmd, arg[iarg]); } } diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index ed64c8562d..d112223dce 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -36,11 +36,21 @@ class FixAveHisto : public Fix { double compute_array(int, int) override; protected: - int me, nvalues; - int nrepeat, nfreq, irepeat; + struct value_t { + int which; // type of data: COMPUTE, FIX, VARIABLE + int argindex; // 1-based index if data is vector, else 0 + std::string id; // compute/fix/variable ID + union { + class Compute *c; + class Fix *f; + int v; + } val; + }; + std::vector values; + + int nvalues, nrepeat, nfreq, irepeat; bigint nvalid, nvalid_last; - int *which, *argindex, *value2index; - char **ids; + FILE *fp; double lo, hi, binsize, bininv; int kind, beyond, overwrite; diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index f90551b52f..17dd00440e 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -19,6 +19,7 @@ #include "arg_info.h" #include "atom.h" +#include "comm.h" #include "compute.h" #include "error.h" #include "fix.h" @@ -31,68 +32,61 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{ONE,RUNNING}; -enum{SCALAR,VECTOR,WINDOW}; -enum{DEFAULT,GLOBAL,PERATOM,LOCAL}; -enum{IGNORE,END,EXTRA}; -enum{SINGLE,VALUE}; +enum { ONE, RUNNING }; +enum { SCALAR, VECTOR, WINDOW }; +enum { DEFAULT, GLOBAL, PERATOM, LOCAL }; +enum { IGNORE, END, EXTRA }; +enum { SINGLE, VALUE }; #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ FixAveHistoWeight::FixAveHistoWeight(LAMMPS *lmp, int narg, char **arg) : - FixAveHisto(lmp, narg, arg) + FixAveHisto(lmp, narg, arg) { // nvalues = 2 required for histo/weight - if (nvalues != 2) error->all(FLERR,"Illegal fix ave/histo/weight command"); + if (nvalues != 2) + error->all(FLERR, "Illegal fix ave/histo/weight command: must have two data arguments"); // check that length of 2 values is the same - int size[2] = {0,0}; + int size[2] = {0, 0}; for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F) { + auto &val = values[i]; + if (val.which == ArgInfo::X || val.which == ArgInfo::V || val.which == ArgInfo::F) { size[i] = atom->nlocal; - } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { - int icompute = modify->find_compute(ids[i]); - size[i] = modify->compute[icompute]->size_vector; - } else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) { - int icompute = modify->find_compute(ids[i]); - size[i] = modify->compute[icompute]->size_array_rows; - } else if (which[i] == ArgInfo::COMPUTE && kind == PERATOM) { + } else if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { + size[i] = val.val.c->size_vector; + } else if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) { + size[i] = val.val.c->size_array_rows; + } else if (val.which == ArgInfo::COMPUTE && kind == PERATOM) { size[i] = atom->nlocal; - } else if (which[i] == ArgInfo::COMPUTE && kind == LOCAL) { - int icompute = modify->find_compute(ids[i]); - size[i] = modify->compute[icompute]->size_local_rows; - } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) { - int ifix = modify->find_fix(ids[i]); - size[i] = modify->fix[ifix]->size_vector; - } else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) { - int ifix = modify->find_fix(ids[i]); - size[i]= modify->fix[ifix]->size_array_rows; - } else if (which[i] == ArgInfo::FIX && kind == PERATOM) { + } else if (val.which == ArgInfo::COMPUTE && kind == LOCAL) { + size[i] = val.val.c->size_local_rows; + } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) { + size[i] = val.val.f->size_vector; + } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) { + size[i]= val.val.f->size_array_rows; + } else if (val.which == ArgInfo::FIX && kind == PERATOM) { size[i] = atom->nlocal; - } else if (which[i] == ArgInfo::FIX && kind == LOCAL) { - int ifix = modify->find_fix(ids[i]); - size[i] = modify->fix[ifix]->size_local_rows; - } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) { + } else if (val.which == ArgInfo::FIX && kind == LOCAL) { + size[i] = val.val.f->size_local_rows; + } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { size[i] = atom->nlocal; } } if (size[0] != size[1]) - error->all(FLERR,"Fix ave/histo/weight value and weight vector " - "lengths do not match"); + error->all(FLERR,"Fix ave/histo/weight value and weight vector lengths do not match"); } /* ---------------------------------------------------------------------- */ void FixAveHistoWeight::end_of_step() { - int i,j,m; - // skip if not step which requires doing something bigint ntimestep = update->ntimestep; @@ -105,7 +99,7 @@ void FixAveHistoWeight::end_of_step() stats[0] = stats[1] = 0.0; stats[2] = BIG; stats[3] = -BIG; - for (i = 0; i < nbins; i++) bin[i] = 0.0; + for (int i = 0; i < nbins; i++) bin[i] = 0.0; } // first calculate weight factors, then bin single value @@ -119,265 +113,256 @@ void FixAveHistoWeight::end_of_step() double weight = 0.0; double *weights = nullptr; int stride = 0; - i = 1; - - m = value2index[i]; - j = argindex[i]; + auto &val = values[1]; + int j = val.argindex; // atom attributes - if (which[i] == ArgInfo::X) { + if (val.which == ArgInfo::X) { weights = &atom->x[0][j]; stride = 3; - } else if (which[i] == ArgInfo::V) { + } else if (val.which == ArgInfo::V) { weights = &atom->v[0][j]; stride = 3; bin_atoms(&atom->v[0][j],3); - } else if (which[i] == ArgInfo::F) { + } else if (val.which == ArgInfo::F) { weights = &atom->f[0][j]; stride = 3; } // invoke compute if not previously invoked - if (which[i] == ArgInfo::COMPUTE) { - - Compute *compute = modify->compute[m]; + if (val.which == ArgInfo::COMPUTE) { if (kind == GLOBAL && mode == SCALAR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) { + val.val.c->compute_scalar(); + val.val.c->invoked_flag |= Compute::INVOKED_SCALAR; } - weight = compute->scalar; + weight = val.val.c->scalar; } else { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - weight = compute->vector[j-1]; + weight = val.val.c->vector[j-1]; } } else if (kind == GLOBAL && mode == VECTOR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - weights = compute->vector; + weights = val.val.c->vector; stride = 1; } else { - if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { - compute->compute_array(); - compute->invoked_flag |= Compute::INVOKED_ARRAY; + if (!(val.val.c->invoked_flag & Compute::INVOKED_ARRAY)) { + val.val.c->compute_array(); + val.val.c->invoked_flag |= Compute::INVOKED_ARRAY; } - if (compute->array) weights = &compute->array[0][j-1]; - stride = compute->size_array_cols; + if (val.val.c->array) weights = &val.val.c->array[0][j-1]; + stride = val.val.c->size_array_cols; } } else if (kind == PERATOM) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } if (j == 0) { - weights = compute->vector_atom; + weights = val.val.c->vector_atom; stride = 1; - } else if (compute->array_atom) { - weights = &compute->array_atom[0][j-1]; - stride = compute->size_peratom_cols; + } else if (val.val.c->array_atom) { + weights = &val.val.c->array_atom[0][j-1]; + stride = val.val.c->size_peratom_cols; } } else if (kind == LOCAL) { - if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) { - compute->compute_local(); - compute->invoked_flag |= Compute::INVOKED_LOCAL; + if (!(val.val.c->invoked_flag & Compute::INVOKED_LOCAL)) { + val.val.c->compute_local(); + val.val.c->invoked_flag |= Compute::INVOKED_LOCAL; } if (j == 0) { - weights = compute->vector_local; + weights = val.val.c->vector_local; stride = 1; - } else if (compute->array_local) { - weights = &compute->array_local[0][j-1]; - stride = compute->size_local_cols; + } else if (val.val.c->array_local) { + weights = &val.val.c->array_local[0][j-1]; + stride = val.val.c->size_local_cols; } } // access fix fields, guaranteed to be ready - } else if (which[i] == ArgInfo::FIX) { - - Fix *fix = modify->fix[m]; + } else if (val.which == ArgInfo::FIX) { if (kind == GLOBAL && mode == SCALAR) { - if (j == 0) weight = fix->compute_scalar(); - else weight = fix->compute_vector(j-1); + if (j == 0) weight = val.val.f->compute_scalar(); + else weight = val.val.f->compute_vector(j-1); } else if (kind == GLOBAL && mode == VECTOR) { error->all(FLERR,"Fix ave/histo/weight option not yet supported"); // NOTE: need to allocate local storage if (j == 0) { - int n = fix->size_vector; - for (i = 0; i < n; i++) weights[n] = fix->compute_vector(i); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) weights[n] = val.val.f->compute_vector(i); } else { - int n = fix->size_vector; - for (i = 0; i < n; i++) weights[n] = fix->compute_array(i,j-1); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) weights[n] = val.val.f->compute_array(i,j-1); } } else if (kind == PERATOM) { if (j == 0) { - weights = fix->vector_atom; + weights = val.val.f->vector_atom; stride = 1; - } else if (fix->array_atom) { - weights = fix->array_atom[j-1]; - stride = fix->size_peratom_cols; + } else if (val.val.f->array_atom) { + weights = val.val.f->array_atom[j-1]; + stride = val.val.f->size_peratom_cols; } } else if (kind == LOCAL) { if (j == 0) { - weights = fix->vector_local; + weights = val.val.f->vector_local; stride = 1; - } else if (fix->array_local) { - weights = &fix->array_local[0][j-1]; - stride = fix->size_local_cols; + } else if (val.val.f->array_local) { + weights = &val.val.f->array_local[0][j-1]; + stride = val.val.f->size_local_cols; } } // evaluate equal-style variable - } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL) { - weight = input->variable->compute_equal(m); + } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL) { + weight = input->variable->compute_equal(val.val.v); - } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) { + } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { if (atom->nmax > maxatom) { memory->destroy(vector); maxatom = atom->nmax; memory->create(vector,maxatom,"ave/histo/weight:vector"); } - input->variable->compute_atom(m,igroup,vector,1,0); + input->variable->compute_atom(val.val.v,igroup,vector,1,0); weights = vector; stride = 1; } // bin values using weights, values are 1st value (i = 0) - i = 0; - m = value2index[i]; - j = argindex[i]; + val = values[0]; + j = val.argindex; // atom attributes - if (which[i] == ArgInfo::X && weights != nullptr) + if (val.which == ArgInfo::X && weights != nullptr) bin_atoms_weights(&atom->x[0][j],3,weights,stride); - else if (which[i] == ArgInfo::V && weights != nullptr) + else if (val.which == ArgInfo::V && weights != nullptr) bin_atoms_weights(&atom->v[0][j],3,weights,stride); - else if (which[i] == ArgInfo::F && weights != nullptr) + else if (val.which == ArgInfo::F && weights != nullptr) bin_atoms_weights(&atom->f[0][j],3,weights,stride); // invoke compute if not previously invoked - if (which[i] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[m]; + if (val.which == ArgInfo::COMPUTE) { + if (kind == GLOBAL && mode == SCALAR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) { + val.val.c->compute_scalar(); + val.val.c->invoked_flag |= Compute::INVOKED_SCALAR; } - bin_one_weights(compute->scalar,weight); + bin_one_weights(val.val.c->scalar,weight); } else { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - bin_one_weights(compute->vector[j-1],weight); + bin_one_weights(val.val.c->vector[j-1],weight); } } else if (kind == GLOBAL && mode == VECTOR) { if (j == 0) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; + if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) { + val.val.c->compute_vector(); + val.val.c->invoked_flag |= Compute::INVOKED_VECTOR; } - bin_vector_weights(compute->size_vector,compute->vector,1, + bin_vector_weights(val.val.c->size_vector,val.val.c->vector,1, weights,stride); } else { - if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) { - compute->compute_array(); - compute->invoked_flag |= Compute::INVOKED_ARRAY; + if (!(val.val.c->invoked_flag & Compute::INVOKED_ARRAY)) { + val.val.c->compute_array(); + val.val.c->invoked_flag |= Compute::INVOKED_ARRAY; } - if (compute->array) - bin_vector_weights(compute->size_array_rows,&compute->array[0][j-1], - compute->size_array_cols,weights,stride); + if (val.val.c->array) + bin_vector_weights(val.val.c->size_array_rows,&val.val.c->array[0][j-1], + val.val.c->size_array_cols,weights,stride); } } else if (kind == PERATOM) { - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } if (j == 0) - bin_atoms_weights(compute->vector_atom,1,weights, stride); - else if (compute->array_atom) - bin_atoms_weights(&compute->array_atom[0][j-1], - compute->size_peratom_cols,weights,stride); + bin_atoms_weights(val.val.c->vector_atom,1,weights, stride); + else if (val.val.c->array_atom) + bin_atoms_weights(&val.val.c->array_atom[0][j-1], + val.val.c->size_peratom_cols,weights,stride); } else if (kind == LOCAL) { - if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) { - compute->compute_local(); - compute->invoked_flag |= Compute::INVOKED_LOCAL; + if (!(val.val.c->invoked_flag & Compute::INVOKED_LOCAL)) { + val.val.c->compute_local(); + val.val.c->invoked_flag |= Compute::INVOKED_LOCAL; } if (j == 0) - bin_vector_weights(compute->size_local_rows, - compute->vector_local,1,weights,stride); - else if (compute->array_local) - bin_vector_weights(compute->size_local_rows, - &compute->array_local[0][j-1], - compute->size_local_cols,weights,stride); + bin_vector_weights(val.val.c->size_local_rows, + val.val.c->vector_local,1,weights,stride); + else if (val.val.c->array_local) + bin_vector_weights(val.val.c->size_local_rows, + &val.val.c->array_local[0][j-1], + val.val.c->size_local_cols,weights,stride); } // access fix fields, guaranteed to be ready - } else if (which[i] == ArgInfo::FIX) { - - Fix *fix = modify->fix[m]; + } else if (val.which == ArgInfo::FIX) { if (kind == GLOBAL && mode == SCALAR) { - if (j == 0) bin_one_weights(fix->compute_scalar(),weight); - else bin_one_weights(fix->compute_vector(j-1),weight); + if (j == 0) bin_one_weights(val.val.f->compute_scalar(),weight); + else bin_one_weights(val.val.f->compute_vector(j-1),weight); } else if (kind == GLOBAL && mode == VECTOR) { if (j == 0) { - int n = fix->size_vector; - for (i = 0; i < n; i++) - bin_one_weights(fix->compute_vector(i),weights[i*stride]); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) + bin_one_weights(val.val.f->compute_vector(i),weights[i*stride]); } else { - int n = fix->size_vector; - for (i = 0; i < n; i++) - bin_one_weights(fix->compute_array(i,j-1),weights[i*stride]); + int n = val.val.f->size_vector; + for (int i = 0; i < n; i++) + bin_one_weights(val.val.f->compute_array(i,j-1),weights[i*stride]); } } else if (kind == PERATOM) { if (j == 0) - bin_atoms_weights(fix->vector_atom,1,weights,stride); - else if (fix->array_atom) - bin_atoms_weights(fix->array_atom[j-1],fix->size_peratom_cols, + bin_atoms_weights(val.val.f->vector_atom,1,weights,stride); + else if (val.val.f->array_atom) + bin_atoms_weights(val.val.f->array_atom[j-1],val.val.f->size_peratom_cols, weights,stride); } else if (kind == LOCAL) { - if (j == 0) bin_vector_weights(fix->size_local_rows,fix->vector_local,1, + if (j == 0) bin_vector_weights(val.val.f->size_local_rows,val.val.f->vector_local,1, weights,stride); - else if (fix->array_local) - bin_vector_weights(fix->size_local_rows,&fix->array_local[0][j-1], - fix->size_local_cols,weights,stride); + else if (val.val.f->array_local) + bin_vector_weights(val.val.f->size_local_rows,&val.val.f->array_local[0][j-1], + val.val.f->size_local_cols,weights,stride); } // evaluate equal-style variable - } else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL) { - bin_one_weights(input->variable->compute_equal(m),weight); + } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL) { + bin_one_weights(input->variable->compute_equal(val.val.v),weight); - } else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) { + } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { if (atom->nmax > maxatom) { memory->destroy(vector); maxatom = atom->nmax; memory->create(vector,maxatom,"ave/histo/weight:vector"); } - input->variable->compute_atom(m,igroup,vector,1,0); + input->variable->compute_atom(val.val.v,igroup,vector,1,0); bin_atoms_weights(vector,1,weights,stride); } @@ -409,7 +394,7 @@ void FixAveHistoWeight::end_of_step() stats[1] = stats_all[1]; stats[2] = stats_all[2]; stats[3] = stats_all[3]; - for (i = 0; i < nbins; i++) bin[i] = bin_all[i]; + for (int i = 0; i < nbins; i++) bin[i] = bin_all[i]; } // if ave = ONE, only single Nfreq timestep value is needed @@ -421,14 +406,14 @@ void FixAveHistoWeight::end_of_step() stats_total[1] = stats[1]; stats_total[2] = stats[2]; stats_total[3] = stats[3]; - for (i = 0; i < nbins; i++) bin_total[i] = bin[i]; + for (int i = 0; i < nbins; i++) bin_total[i] = bin[i]; } else if (ave == RUNNING) { stats_total[0] += stats[0]; stats_total[1] += stats[1]; stats_total[2] = MIN(stats_total[2],stats[2]); stats_total[3] = MAX(stats_total[3],stats[3]); - for (i = 0; i < nbins; i++) bin_total[i] += bin[i]; + for (int i = 0; i < nbins; i++) bin_total[i] += bin[i]; } else if (ave == WINDOW) { stats_total[0] += stats[0]; @@ -438,19 +423,20 @@ void FixAveHistoWeight::end_of_step() if (window_limit) stats_total[1] -= stats_list[iwindow][1]; stats_list[iwindow][1] = stats[1]; + int m; if (window_limit) m = nwindow; else m = iwindow+1; stats_list[iwindow][2] = stats[2]; stats_total[2] = stats_list[0][2]; - for (i = 1; i < m; i++) + for (int i = 1; i < m; i++) stats_total[2] = MIN(stats_total[2],stats_list[i][2]); stats_list[iwindow][3] = stats[3]; stats_total[3] = stats_list[0][3]; - for (i = 1; i < m; i++) + for (int i = 1; i < m; i++) stats_total[3] = MAX(stats_total[3],stats_list[i][3]); - for (i = 0; i < nbins; i++) { + for (int i = 0; i < nbins; i++) { bin_total[i] += bin[i]; if (window_limit) bin_total[i] -= bin_list[iwindow][i]; bin_list[iwindow][i] = bin[i]; @@ -465,17 +451,17 @@ void FixAveHistoWeight::end_of_step() // output result to file - if (fp && me == 0) { + if (fp && comm->me == 0) { clearerr(fp); if (overwrite) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) - for (i = 0; i < nbins; i++) + for (int i = 0; i < nbins; i++) fprintf(fp,"%d %g %g %g\n", i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); else - for (i = 0; i < nbins; i++) + for (int i = 0; i < nbins; i++) fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0); if (ferror(fp)) diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index ea2f42e041..087c7c2dc5 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index bd8ed1468d..0d1797fc6d 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -92,14 +92,12 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : value_t val; val.keyword = arg[i]; + val.which = argi.get_type(); key2col[arg[i]] = i; - if ((argi.get_type() == ArgInfo::NONE) - || (argi.get_type() == ArgInfo::UNKNOWN) - || (argi.get_dim() > 1)) + if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) error->all(FLERR,"Invalid fix ave/time argument: {}", arg[i]); - val.which = argi.get_type(); val.argindex = argi.get_index1(); val.varlen = 0; val.offcol = 0; @@ -123,12 +121,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : // for fix inputs, check that fix frequency is acceptable // set variable_length if any compute is variable length - if (nevery <= 0) - error->all(FLERR,"Illegal fix ave/time nevery value: {}", nevery); - if (nrepeat <= 0) - error->all(FLERR,"Illegal fix ave/time nrepeat value: {}", nrepeat); - if (nfreq <= 0) - error->all(FLERR,"Illegal fix ave/time nfreq value: {}", nfreq); + if (nevery <= 0) error->all(FLERR,"Illegal fix ave/time nevery value: {}", nevery); + if (nrepeat <= 0) error->all(FLERR,"Illegal fix ave/time nrepeat value: {}", nrepeat); + if (nfreq <= 0) error->all(FLERR,"Illegal fix ave/time nfreq value: {}", nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) error->all(FLERR,"Inconsistent fix ave/time nevery/nrepeat/nfreq values"); if (ave != RUNNING && overwrite) diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index 9bc46a0b4f..5b25a68ab5 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index e2369697ca..bc5a6ea344 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index a28566709b..23e008bf8e 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 2a4d64a34b..692ba45e42 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -95,7 +95,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : } } - if (lbstyle == BISECTION && comm->style == 0) + if (lbstyle == BISECTION && comm->style == Comm::BRICK) error->all(FLERR,"Fix balance rcb cannot be used with comm_style brick"); // create instance of Balance class diff --git a/src/fix_balance.h b/src/fix_balance.h index f81443351a..f1a8db57ae 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_bond_history.cpp b/src/fix_bond_history.cpp index b5b51a963c..a2da9f8b6e 100644 --- a/src/fix_bond_history.cpp +++ b/src/fix_bond_history.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -87,8 +87,8 @@ void FixBondHistory::post_constructor() id_fix = utils::strdup(id + std::string("_FIX_PROP_ATOM")); id_array = utils::strdup(std::string("d2_") + id); - modify->add_fix(fmt::format("{} {} property/atom {} {} writedata no", id_fix, group->names[igroup], id_array, - nbond * ndata)); + modify->add_fix(fmt::format("{} {} property/atom {} {} writedata no", id_fix, + group->names[igroup], id_array, nbond * ndata)); int tmp1, tmp2; index = atom->find_custom(&id_array[3], tmp1, tmp2); } diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index 8237f01aea..23d6a62d52 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 756a62bb51..fba050e89c 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 922d3a3190..bedf7faef3 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index bc6e61a69e..1243fef79a 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deform.h b/src/fix_deform.h index 76f5fc9d4a..20f6ac5901 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index be30fbc97b..35bc48fe89 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deposit.h b/src/fix_deposit.h index a9d3d01b34..ba5078dbbe 100644 --- a/src/fix_deposit.h +++ b/src/fix_deposit.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index 23e219c7c1..fc80dba99e 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index e7ee0ba43c..9e9d369d28 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp index 2c73cc07ce..b56ae4f846 100644 --- a/src/fix_dt_reset.cpp +++ b/src/fix_dt_reset.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index d500f97035..f0a0564685 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp index eb8c08f43e..90110245f8 100644 --- a/src/fix_dummy.cpp +++ b/src/fix_dummy.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_dummy.h b/src/fix_dummy.h index a7012138be..b04f878c04 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index 3a2d8cfb5c..e1d70e832f 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_efield.h b/src/fix_efield.h index fc92766b80..2ebdcbfaed 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index fc8240ae44..c6816c2355 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index ac0b11f611..4572785158 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_evaporate.cpp b/src/fix_evaporate.cpp index ec3a85b259..5311461467 100644 --- a/src/fix_evaporate.cpp +++ b/src/fix_evaporate.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_evaporate.h b/src/fix_evaporate.h index 776097d3a4..25aa76e615 100644 --- a/src/fix_evaporate.h +++ b/src/fix_evaporate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_external.cpp b/src/fix_external.cpp index ecc1aaa670..c9d019d963 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_external.h b/src/fix_external.h index 4ee42da2c7..c06d0753f6 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 7d8b5aa906..3f3f63363f 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_gravity.h b/src/fix_gravity.h index ef92baa377..cf984c76c0 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_group.cpp b/src/fix_group.cpp index 00deab3ef8..5d86de3e88 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_group.h b/src/fix_group.h index f343be2344..7cab08683c 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 08713cf6ad..fcfefe102d 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_halt.h b/src/fix_halt.h index 648c3b745b..d6c46778e4 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index db77dd7bdc..f63d689f3c 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_heat.h b/src/fix_heat.h index cc901545ed..d525ec8047 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index ab9ef08e30..9adb337dd6 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_indent.h b/src/fix_indent.h index d06132b80b..527e9ec277 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 84a628eefe..adfa651147 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 9eba98135d..477081450e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index fa284d3ed2..c0a6fb5a42 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index ae0ae3b6a4..4dece5dec1 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp index 43f0943b14..e011c79d9d 100644 --- a/src/fix_minimize.cpp +++ b/src/fix_minimize.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 4cafc0e0d6..7bc1ccd46b 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index 19a9bd0acd..284d77e2a8 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_momentum.h b/src/fix_momentum.h index dcf9b3dbbb..bc0b251e94 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_move.cpp b/src/fix_move.cpp index 37e8647671..36bba410fc 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_move.h b/src/fix_move.h index e6b253a2a2..e3c018f54d 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 7413b590a7..6b103f9f80 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 0cfa6c399c..bd029ef529 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a1b46c51fb..d0356f10f3 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nh.h b/src/fix_nh.h index 422eb9d317..3e406929b2 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index 3aa22ffe3e..f39de6c656 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index a63e2e1e11..e1ebbd8711 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp index 0a8f67e4b0..91ffabeb17 100644 --- a/src/fix_nph.cpp +++ b/src/fix_nph.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nph.h b/src/fix_nph.h index 93d94da161..7d7f837ca1 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp index 75aab70f06..84b5e7c156 100644 --- a/src/fix_nph_sphere.cpp +++ b/src/fix_nph_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 34eb62387f..a68387fbce 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp index ff94ae678d..b2b02cb5bc 100644 --- a/src/fix_npt.cpp +++ b/src/fix_npt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_npt.h b/src/fix_npt.h index b234a8afd1..c0e61e07fa 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp index 64279b1099..1fa7ca44d7 100644 --- a/src/fix_npt_sphere.cpp +++ b/src/fix_npt_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 087c47ccb1..9beaba96a6 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index fd8c4a4099..af87eb42d8 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve.h b/src/fix_nve.h index 461455f76c..b54e225c88 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index 0ce217168e..331d50631b 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 93e2d615eb..2a32aee975 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index 9124dfac3e..aaac45adb0 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 0c96dc3503..a5d554a1da 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 8ece78d011..ea57028af4 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index 388443e338..d12d9846db 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp index 11404bf90d..bb3754f9cf 100644 --- a/src/fix_nvt.cpp +++ b/src/fix_nvt.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt.h b/src/fix_nvt.h index e5f7051015..30c41f8b12 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index 610d310e3f..bb4b6c4273 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index 13d002af82..e13eb11311 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp index 349da470c7..5818d369dc 100644 --- a/src/fix_nvt_sphere.cpp +++ b/src/fix_nvt_sphere.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index f8deede163..98aa55d244 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_pair.cpp b/src/fix_pair.cpp index b71e65b4b7..360cee2d5a 100644 --- a/src/fix_pair.cpp +++ b/src/fix_pair.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -240,15 +240,19 @@ void FixPair::post_force(int /*vflag*/) // extract pair style fields one by one // store their values in this fix - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; int icol = 0; int columns; for (int ifield = 0; ifield < nfield; ifield++) { void *pvoid = pstyle->extract_peratom(fieldname[ifield],columns); - if (pvoid == nullptr) - error->all(FLERR,"Fix pair pair style cannot extract {}",fieldname[ifield]); + + // Pair::extract_peratom() may return a null pointer if there are no atoms the sub-domain + // so returning null is only an error if there are local atoms. + + if ((pvoid == nullptr) && (nlocal > 0)) + error->one(FLERR, "Fix pair cannot extract property {} from pair style", fieldname[ifield]); if (columns == 0) { double *pvector = (double *) pvoid; diff --git a/src/fix_pair.h b/src/fix_pair.h index c3d8454185..765b261ee5 100644 --- a/src/fix_pair.h +++ b/src/fix_pair.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -46,10 +46,10 @@ class FixPair : public Fix { double memory_usage() override; private: - int nevery,nfield,ncols; + int nevery, nfield, ncols; bigint lasttime; char *pairname; - char **fieldname,**triggername; + char **fieldname, **triggername; int *trigger; int **triggerptr; diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index c58b87630a..6cf5b61368 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index 3709c25a4c..806200d414 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index 67802654ba..b2b9797451 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index 87364ac601..85a4895901 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 47810c7e48..023b9355cd 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_print.h b/src/fix_print.h index c73cd7d28b..48eda897b5 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 38dd00c364..68440e4d58 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -154,8 +154,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : border = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "writedata") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix property/atom command"); - wd_section = utils::logical(FLERR,arg[iarg+1],false,lmp); + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix property/atom command"); + wd_section = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else error->all(FLERR, "Illegal fix property/atom command"); diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 760daa4b34..18a4b61529 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index 20daa94f84..6d03394a08 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index 0eb740f4d6..918d9e5cb5 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp index b5a1d39d1a..bee7f55823 100644 --- a/src/fix_recenter.cpp +++ b/src/fix_recenter.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 6a4a7f0a2c..a45f0201bf 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index dba09b3c78..100acafd94 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_respa.h b/src/fix_respa.h index e5756e6be7..8fd230e61c 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 0dde6a7f39..f252134aa9 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 35bb9abc5c..fe34514d7d 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index 8bd5477f76..2078bcb5e1 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_setforce.h b/src/fix_setforce.h index 5dc29509af..adde21ba1d 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index ccc2b288a9..3a14ec8de1 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring.h b/src/fix_spring.h index 07f9e010f2..a086a04dc1 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index c727b14bad..3deedcffac 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index a025a85c28..ebde4d806b 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 2c62bdc3c0..550b3afc4d 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index 20d97d80bf..59dba78e43 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index d63d5e67ea..09406bb4f1 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_force.h b/src/fix_store_force.h index 4b5aefcbda..927ad76f38 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index 4926ce2c5a..0d71deb1fa 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_global.h b/src/fix_store_global.h index 0da1a869b3..bad314fbc8 100644 --- a/src/fix_store_global.h +++ b/src/fix_store_global.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_local.cpp b/src/fix_store_local.cpp index a3a6906325..74083257d0 100644 --- a/src/fix_store_local.cpp +++ b/src/fix_store_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_local.h b/src/fix_store_local.h index 33b4b5a802..2e841e63fd 100644 --- a/src/fix_store_local.h +++ b/src/fix_store_local.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_peratom.cpp b/src/fix_store_peratom.cpp index 2af87d8b4c..d11cb7d8c1 100644 --- a/src/fix_store_peratom.cpp +++ b/src/fix_store_peratom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_peratom.h b/src/fix_store_peratom.h index fcabae75b7..d3efe4142b 100644 --- a/src/fix_store_peratom.h +++ b/src/fix_store_peratom.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index cd29e785ec..92aee9c1c9 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -35,175 +35,188 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), - ids(nullptr), values(nullptr), - vbuf(nullptr), pack_choice(nullptr) + Fix(lmp, narg, arg), avalues(nullptr), vbuf(nullptr) { - if (narg < 5) error->all(FLERR,"Illegal fix store/state command"); + if (narg < 5) utils::missing_cmd_args(FLERR,"fix store/state", error); restart_peratom = 1; peratom_freq = 1; nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery < 0) error->all(FLERR,"Illegal fix store/state command"); + if (nevery < 0) error->all(FLERR,"Invalid fix store/state never value {}", nevery); - // parse values until one isn't recognized + // parse values // customize a new keyword by adding to if statement - pack_choice = new FnPtrPack[narg-4]; - which = new int[narg-4]; - argindex = new int[narg-4]; - ids = new char*[narg-4]; - value2index = new int[narg-4]; - nvalues = 0; + values.clear(); cfv_any = 0; int iarg = 4; while (iarg < narg) { - which[nvalues] = ArgInfo::KEYWORD; - ids[nvalues] = nullptr; + + value_t val; + val.which = ArgInfo::KEYWORD; + val.argindex = -1; + val.id = ""; + val.val.c = nullptr; + val.pack_choice = nullptr; if (strcmp(arg[iarg],"id") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_id; + val.pack_choice = &FixStoreState::pack_id; } else if (strcmp(arg[iarg],"mol") == 0) { if (!atom->molecule_flag) - error->all(FLERR, - "Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_molecule; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_molecule; } else if (strcmp(arg[iarg],"type") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_type; + val.pack_choice = &FixStoreState::pack_type; } else if (strcmp(arg[iarg],"mass") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_mass; + val.pack_choice = &FixStoreState::pack_mass; } else if (strcmp(arg[iarg],"x") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_x; + val.pack_choice = &FixStoreState::pack_x; } else if (strcmp(arg[iarg],"y") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_y; + val.pack_choice = &FixStoreState::pack_y; } else if (strcmp(arg[iarg],"z") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_z; + val.pack_choice = &FixStoreState::pack_z; } else if (strcmp(arg[iarg],"xs") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_xs_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_xs; + val.pack_choice = &FixStoreState::pack_xs_triclinic; + else val.pack_choice = &FixStoreState::pack_xs; } else if (strcmp(arg[iarg],"ys") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_ys_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_ys; + val.pack_choice = &FixStoreState::pack_ys_triclinic; + else val.pack_choice = &FixStoreState::pack_ys; } else if (strcmp(arg[iarg],"zs") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_zs_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_zs; + val.pack_choice = &FixStoreState::pack_zs_triclinic; + else val.pack_choice = &FixStoreState::pack_zs; } else if (strcmp(arg[iarg],"xu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_xu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_xu; + val.pack_choice = &FixStoreState::pack_xu_triclinic; + else val.pack_choice = &FixStoreState::pack_xu; } else if (strcmp(arg[iarg],"yu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_yu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_yu; + val.pack_choice = &FixStoreState::pack_yu_triclinic; + else val.pack_choice = &FixStoreState::pack_yu; } else if (strcmp(arg[iarg],"zu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_zu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_zu; + val.pack_choice = &FixStoreState::pack_zu_triclinic; + else val.pack_choice = &FixStoreState::pack_zu; } else if (strcmp(arg[iarg],"xsu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_xsu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_xsu; + val.pack_choice = &FixStoreState::pack_xsu_triclinic; + else val.pack_choice = &FixStoreState::pack_xsu; } else if (strcmp(arg[iarg],"ysu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_ysu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_ysu; + val.pack_choice = &FixStoreState::pack_ysu_triclinic; + else val.pack_choice = &FixStoreState::pack_ysu; } else if (strcmp(arg[iarg],"zsu") == 0) { if (domain->triclinic) - pack_choice[nvalues++] = &FixStoreState::pack_zsu_triclinic; - else pack_choice[nvalues++] = &FixStoreState::pack_zsu; + val.pack_choice = &FixStoreState::pack_zsu_triclinic; + else val.pack_choice = &FixStoreState::pack_zsu; } else if (strcmp(arg[iarg],"ix") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_ix; + val.pack_choice = &FixStoreState::pack_ix; } else if (strcmp(arg[iarg],"iy") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_iy; + val.pack_choice = &FixStoreState::pack_iy; } else if (strcmp(arg[iarg],"iz") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_iz; + val.pack_choice = &FixStoreState::pack_iz; } else if (strcmp(arg[iarg],"vx") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_vx; + val.pack_choice = &FixStoreState::pack_vx; } else if (strcmp(arg[iarg],"vy") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_vy; + val.pack_choice = &FixStoreState::pack_vy; } else if (strcmp(arg[iarg],"vz") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_vz; + val.pack_choice = &FixStoreState::pack_vz; } else if (strcmp(arg[iarg],"fx") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_fx; + val.pack_choice = &FixStoreState::pack_fx; } else if (strcmp(arg[iarg],"fy") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_fy; + val.pack_choice = &FixStoreState::pack_fy; } else if (strcmp(arg[iarg],"fz") == 0) { - pack_choice[nvalues++] = &FixStoreState::pack_fz; + val.pack_choice = &FixStoreState::pack_fz; } else if (strcmp(arg[iarg],"q") == 0) { if (!atom->q_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_q; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_q; } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_mux; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_mux; } else if (strcmp(arg[iarg],"muy") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_muy; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_muy; } else if (strcmp(arg[iarg],"muz") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_muz; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_muz; } else if (strcmp(arg[iarg],"mu") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_mu; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_mu; } else if (strcmp(arg[iarg],"radius") == 0) { if (!atom->radius_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_radius; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_radius; } else if (strcmp(arg[iarg],"diameter") == 0) { if (!atom->radius_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_diameter; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_diameter; } else if (strcmp(arg[iarg],"omegax") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_omegax; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_omegax; } else if (strcmp(arg[iarg],"omegay") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_omegay; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_omegay; } else if (strcmp(arg[iarg],"omegaz") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_omegaz; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_omegaz; } else if (strcmp(arg[iarg],"angmomx") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_angmomx; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_angmomx; } else if (strcmp(arg[iarg],"angmomy") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_angmomy; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_angmomy; } else if (strcmp(arg[iarg],"angmomz") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_angmomz; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_angmomz; } else if (strcmp(arg[iarg],"tqx") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_tqx; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_tqx; } else if (strcmp(arg[iarg],"tqy") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_tqy; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_tqy; } else if (strcmp(arg[iarg],"tqz") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Fix store/state for atom property that isn't allocated"); - pack_choice[nvalues++] = &FixStoreState::pack_tqz; + error->all(FLERR, "Cannot use fix store/state {} for atom style {}", + arg[iarg], atom->get_style()); + val.pack_choice = &FixStoreState::pack_tqz; // compute or fix or variable or custom per-atom vector or array @@ -211,16 +224,15 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE |ArgInfo::DNAME|ArgInfo::INAME); - if (argi.get_type() == ArgInfo::NONE) break; - if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Illegal fix store/state command"); + val.which = argi.get_type(); + val.argindex = argi.get_index1(); + val.id = argi.get_name(); - which[nvalues] = argi.get_type(); - argindex[nvalues] = argi.get_index1(); - ids[nvalues] = argi.copy_name(); - nvalues++; + if (val.which == ArgInfo::NONE) break; + if ((val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) + error->all(FLERR,"Illegal fix store/state argument: {}", arg[iarg]); } - + values.push_back(val); iarg++; } @@ -230,94 +242,79 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"com") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix store/state command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix store/state com", error); comflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal fix store/state command"); + } else error->all(FLERR,"Unknown fix store/state keyword: {}", arg[iarg]); } // error check - for (int i = 0; i < nvalues; i++) { - if (which[i] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[i]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix store/state does not exist"); - if (modify->compute[icompute]->peratom_flag == 0) - error->all(FLERR,"Fix store/state compute does not calculate per-atom values"); - if (argindex[i] == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Fix store/state compute does not calculate a per-atom vector"); - if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR, - "Fix store/state compute does not calculate a per-atom array"); - if (argindex[i] && - argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, - "Fix store/state compute array is accessed out-of-range"); + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for fix store/state does not exist", val.id); + if (val.val.c->peratom_flag == 0) + error->all(FLERR,"Fix store/state compute {} does not calculate per-atom values", val.id); + if (val.argindex == 0 && + val.val.c->size_peratom_cols != 0) + error->all(FLERR,"Fix store/state compute {} does not calculate per-atom vector", val.id); + if (val.argindex && val.val.c->size_peratom_cols == 0) + error->all(FLERR, "Fix store/state compute {} does not calculate per-atom array", val.id); + if (val.argindex && (val.argindex > val.val.c->size_peratom_cols)) + error->all(FLERR, "Fix store/state compute array {} is accessed out-of-range", val.id); - } else if (which[i] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[i]); - if (ifix < 0) - error->all(FLERR, - "Fix ID for fix store/state does not exist"); - if (modify->fix[ifix]->peratom_flag == 0) - error->all(FLERR, - "Fix store/state fix does not calculate per-atom values"); - if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0) - error->all(FLERR, - "Fix store/state fix does not calculate a per-atom vector"); - if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) - error->all(FLERR, - "Fix store/state fix does not calculate a per-atom array"); - if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols) - error->all(FLERR, - "Fix store/state fix array is accessed out-of-range"); - if (nevery % modify->fix[ifix]->peratom_freq) - error->all(FLERR, - "Fix for fix store/state not computed at compatible time"); + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR, "Fix ID {} for fix store/state does not exist", val.id); + if (val.val.f->peratom_flag == 0) + error->all(FLERR, "Fix store/state fix {} does not calculate per-atom values", val.id); + if (val.argindex == 0 && val.val.f->size_peratom_cols != 0) + error->all(FLERR, "Fix store/state fix {} does not calculate per-atom vector", val.id); + if (val.argindex && val.val.f->size_peratom_cols == 0) + error->all(FLERR, "Fix store/state fix {} does not calculate per-atom array", val.id); + if (val.argindex && (val.argindex > val.val.f->size_peratom_cols)) + error->all(FLERR, "Fix store/state fix {} array is accessed out-of-range", val.id); + if (nevery % val.val.f->peratom_freq) + error->all(FLERR, "Fix {} for fix store/state not computed at compatible time", val.id); - } else if (which[i] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[i]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix store/state does not exist"); - if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Fix store/state variable is not atom-style variable"); + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR, "Variable name {} for fix store/state does not exist", val.id); + if (input->variable->atomstyle(val.val.v) == 0) + error->all(FLERR,"Fix store/state variable {} is not atom-style variable", val.id); - } else if (which[i] == ArgInfo::DNAME) { - int icustom,iflag,icol; - icustom = atom->find_custom(ids[i],iflag,icol); - if (icustom < 0) - error->all(FLERR,"Custom vector/array for fix store/state does not exist"); - if (argindex[i] == 0) { + } else if (val.which == ArgInfo::DNAME) { + int iflag,icol; + val.val.d = atom->find_custom(val.id.c_str(),iflag,icol); + if (val.val.d < 0) + error->all(FLERR,"Custom vector/array {} for fix store/state does not exist", val.id); + if (val.argindex == 0) { if (!iflag || icol) - error->all(FLERR, - "Custom double vector for fix store/state does not exist"); + error->all(FLERR, "Custom property {} for fix store/state is not double vector", val.id); } else { if (!iflag || !icol) - error->all(FLERR, - "Custom double array for fix store/state does not exist"); - if (argindex[i] > atom->dcols[icustom]) - error->all(FLERR, - "Fix store/state custom array is accessed out-of-range"); + error->all(FLERR, "Custom property {} for fix store/state is not double array", val.id); + if (val.argindex > atom->dcols[val.val.d]) + error->all(FLERR, "Fix store/state custom array {} is accessed out-of-range", val.id); } - } else if (which[i] == ArgInfo::INAME) { - int icustom,iflag,icol; - icustom = atom->find_custom(ids[i],iflag,icol); - if (icustom < 0) - error->all(FLERR,"Custom vector/array for fix store/state does not exist"); - if (argindex[i] == 0) { + } else if (val.which == ArgInfo::INAME) { + int iflag,icol; + val.val.i = atom->find_custom(val.id.c_str(),iflag,icol); + if (val.val.i < 0) + error->all(FLERR, "Custom vector/array {} for fix store/state does not exist", val.id); + if (val.argindex == 0) { if (iflag || icol) - error->all(FLERR, - "Custom integer vector for fix store/state does not exist"); + error->all(FLERR, "Custom property {} for fix store/state is not integer vector", val.id); } else { if (iflag || !icol) - error->all(FLERR, - "Custom integer array for fix store/state does not exist"); - if (argindex[i] > atom->icols[icustom]) - error->all(FLERR, - "Fix store/state custom array is accessed out-of-range"); + error->all(FLERR, "Custom property {} for fix store/state is not integer array", val.id); + if (val.argindex > atom->icols[val.val.i]) + error->all(FLERR, "Fix store/state custom array {} is accessed out-of-range", val.id); } } } @@ -325,13 +322,13 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : // this fix produces either a per-atom vector or array peratom_flag = 1; - if (nvalues == 1) size_peratom_cols = 0; - else size_peratom_cols = nvalues; + if (values.size() == 1) size_peratom_cols = 0; + else size_peratom_cols = values.size(); // perform initial allocation of atom-based array // register with Atom class - values = nullptr; + avalues = nullptr; FixStoreState::grow_arrays(atom->nmax); atom->add_callback(Atom::GROW); atom->add_callback(Atom::RESTART); @@ -341,8 +338,8 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) - for (int m = 0; m < nvalues; m++) - values[i][m] = 0.0; + for (std::size_t m = 0; m < values.size(); m++) + avalues[i][m] = 0.0; // store current values for keywords but not for compute, fix, variable @@ -361,14 +358,7 @@ FixStoreState::~FixStoreState() atom->delete_callback(id,Atom::GROW); atom->delete_callback(id,Atom::RESTART); - delete [] which; - delete [] argindex; - for (int m = 0; m < nvalues; m++) delete [] ids[m]; - delete [] ids; - delete [] value2index; - delete [] pack_choice; - - memory->destroy(values); + memory->destroy(avalues); } /* ---------------------------------------------------------------------- */ @@ -389,31 +379,33 @@ void FixStoreState::init() if (!firstflag && nevery == 0) return; - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::COMPUTE) { - int icompute = modify->find_compute(ids[m]); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix store/state does not exist"); - value2index[m] = icompute; + for (auto &val : values) { + if (val.which == ArgInfo::COMPUTE) { + val.val.c = modify->get_compute_by_id(val.id); + if (!val.val.c) + error->all(FLERR,"Compute ID {} for fix store/state does not exist", val.id); - } else if (which[m] == ArgInfo::FIX) { - int ifix = modify->find_fix(ids[m]); - if (ifix < 0) - error->all(FLERR,"Fix ID for fix store/state does not exist"); - value2index[m] = ifix; + } else if (val.which == ArgInfo::FIX) { + val.val.f = modify->get_fix_by_id(val.id); + if (!val.val.f) + error->all(FLERR,"Fix ID {} for fix store/state does not exist", val.id); - } else if (which[m] == ArgInfo::VARIABLE) { - int ivariable = input->variable->find(ids[m]); - if (ivariable < 0) - error->all(FLERR,"Variable name for fix store/state does not exist"); - value2index[m] = ivariable; + } else if (val.which == ArgInfo::VARIABLE) { + val.val.v = input->variable->find(val.id.c_str()); + if (val.val.v < 0) + error->all(FLERR,"Variable name {} for fix store/state does not exist", val.id); - } else if (which[m] == ArgInfo::INAME || which[m] == ArgInfo::DNAME) { - int icustom,iflag,cols; - icustom = atom->find_custom(ids[m],iflag,cols); - if (icustom < 0) - error->all(FLERR,"Custom vector/array for fix store/state does not exist"); - value2index[m] = icustom; + } else if (val.which == ArgInfo::DNAME) { + int iflag,cols; + val.val.d = atom->find_custom(val.id.c_str(), iflag, cols); + if (val.val.d < 0) + error->all(FLERR,"Custom vector/array {} for fix store/state does not exist", val.id); + + } else if (val.which == ArgInfo::INAME) { + int iflag,cols; + val.val.i = atom->find_custom(val.id.c_str(), iflag, cols); + if (val.val.i < 0) + error->all(FLERR,"Custom vector/array {} for fix store/state does not exist", val.id); } } } @@ -437,8 +429,6 @@ void FixStoreState::setup(int /*vflag*/) void FixStoreState::end_of_step() { - int i,j,n; - // compute com if comflag set if (comflag) { @@ -452,86 +442,85 @@ void FixStoreState::end_of_step() // fill vector or array with per-atom values - if (values) vbuf = &values[0][0]; + if (avalues) vbuf = &avalues[0][0]; else vbuf = nullptr; - for (int m = 0; m < nvalues; m++) { - if (which[m] == ArgInfo::KEYWORD && kflag) (this->*pack_choice[m])(m); + int m = 0; + for (auto &val : values) { + if (val.which == ArgInfo::KEYWORD && kflag) + (this->*val.pack_choice)(m); else if (cfv_flag) { - n = value2index[m]; - j = argindex[m]; int *mask = atom->mask; int nlocal = atom->nlocal; - // invoke compute if not previously invoked + // invoke compute if not previously invoked, then access fields - if (which[m] == ArgInfo::COMPUTE) { - Compute *compute = modify->compute[n]; - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; + if (val.which == ArgInfo::COMPUTE) { + if (!(val.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { + val.val.c->compute_peratom(); + val.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - if (j == 0) { - double *compute_vector = compute->vector_atom; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = compute_vector[i]; + if (val.argindex == 0) { + double *compute_vector = val.val.c->vector_atom; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = compute_vector[i]; } else { - int jm1 = j - 1; - double **compute_array = compute->array_atom; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = compute_array[i][jm1]; + int jm1 = val.argindex - 1; + double **compute_array = val.val.c->array_atom; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = compute_array[i][jm1]; } // access fix fields, guaranteed to be ready - } else if (which[m] == ArgInfo::FIX) { - if (j == 0) { - double *fix_vector = modify->fix[n]->vector_atom; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = fix_vector[i]; + } else if (val.which == ArgInfo::FIX) { + if (val.argindex == 0) { + double *fix_vector = val.val.f->vector_atom; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = fix_vector[i]; } else { - int jm1 = j - 1; - double **fix_array = modify->fix[n]->array_atom; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = fix_array[i][jm1]; + int jm1 = val.argindex - 1; + double **fix_array = val.val.f->array_atom; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = fix_array[i][jm1]; } // evaluate atom-style variable - } else if (which[m] == ArgInfo::VARIABLE) { - input->variable->compute_atom(n,igroup,&values[0][m],nvalues,0); - + } else if (val.which == ArgInfo::VARIABLE) { + input->variable->compute_atom(val.val.v, igroup, &avalues[0][m], values.size(),0); // access custom atom vector/array fields - } else if (which[m] == ArgInfo::DNAME) { - if (j == 0) { - double *dvector = atom->dvector[n]; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = dvector[i]; + } else if (val.which == ArgInfo::DNAME) { + if (val.argindex == 0) { + double *dvector = atom->dvector[val.val.d]; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = dvector[i]; } else { - double **darray = atom->darray[n]; - int jm1 = j - 1; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = darray[i][jm1]; + double **darray = atom->darray[val.val.d]; + int jm1 = val.argindex - 1; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = darray[i][jm1]; } - } else if (which[m] == ArgInfo::INAME) { - if (j == 0) { - int *ivector = atom->ivector[n]; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = ivector[i]; + } else if (val.which == ArgInfo::INAME) { + if (val.argindex == 0) { + int *ivector = atom->ivector[val.val.i]; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = ivector[i]; } else { - int **iarray = atom->iarray[n]; - int jm1 = j - 1; - for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) values[i][m] = iarray[i][jm1]; + int **iarray = atom->iarray[val.val.i]; + int jm1 = val.argindex - 1; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) avalues[i][m] = iarray[i][jm1]; } } } + ++m; } // if any compute/fix/variable and nevery, wrap with clear/add @@ -548,7 +537,7 @@ void FixStoreState::end_of_step() double FixStoreState::memory_usage() { - double bytes = (double)atom->nmax*nvalues * sizeof(double); + double bytes = (double)atom->nmax*values.size() * sizeof(double); return bytes; } @@ -558,11 +547,11 @@ double FixStoreState::memory_usage() void FixStoreState::grow_arrays(int nmax) { - memory->grow(values,nmax,nvalues,"store/state:values"); - if (nvalues == 1) { - if (nmax) vector_atom = &values[0][0]; + memory->grow(avalues,nmax,values.size(),"store/state:avalues"); + if (values.size() == 1) { + if (nmax) vector_atom = &avalues[0][0]; else vector_atom = nullptr; - } else array_atom = values; + } else array_atom = avalues; } /* ---------------------------------------------------------------------- @@ -571,7 +560,7 @@ void FixStoreState::grow_arrays(int nmax) void FixStoreState::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) values[j][m] = values[i][m]; + for (std::size_t m = 0; m < values.size(); m++) avalues[j][m] = avalues[i][m]; } /* ---------------------------------------------------------------------- @@ -580,8 +569,8 @@ void FixStoreState::copy_arrays(int i, int j, int /*delflag*/) int FixStoreState::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = values[i][m]; - return nvalues; + for (std::size_t m = 0; m < values.size(); m++) buf[m] = avalues[i][m]; + return values.size(); } /* ---------------------------------------------------------------------- @@ -590,8 +579,8 @@ int FixStoreState::pack_exchange(int i, double *buf) int FixStoreState::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) values[nlocal][m] = buf[m]; - return nvalues; + for (std::size_t m = 0; m < values.size(); m++) avalues[nlocal][m] = buf[m]; + return values.size(); } /* ---------------------------------------------------------------------- @@ -601,9 +590,9 @@ int FixStoreState::unpack_exchange(int nlocal, double *buf) int FixStoreState::pack_restart(int i, double *buf) { // pack buf[0] this way because other fixes unpack it - buf[0] = nvalues+1; - for (int m = 0; m < nvalues; m++) buf[m+1] = values[i][m]; - return nvalues+1; + buf[0] = values.size()+1; + for (std::size_t m = 0; m < values.size(); m++) buf[m+1] = avalues[i][m]; + return values.size()+1; } /* ---------------------------------------------------------------------- @@ -618,10 +607,10 @@ void FixStoreState::unpack_restart(int nlocal, int nth) // unpack the Nth first values this way because other fixes pack them int m = 0; - for (int i = 0; i < nth; i++) m += static_cast (extra[nlocal][m]); + for (int i = 0; i < nth; i++) m += static_cast(extra[nlocal][m]); m++; - for (int i = 0; i < nvalues; i++) values[nlocal][i] = extra[nlocal][m++]; + for (std::size_t i = 0; i < values.size(); i++) avalues[nlocal][i] = extra[nlocal][m++]; } /* ---------------------------------------------------------------------- @@ -630,7 +619,7 @@ void FixStoreState::unpack_restart(int nlocal, int nth) int FixStoreState::maxsize_restart() { - return nvalues+1; + return values.size()+1; } /* ---------------------------------------------------------------------- @@ -639,12 +628,12 @@ int FixStoreState::maxsize_restart() int FixStoreState::size_restart(int /*nlocal*/) { - return nvalues+1; + return values.size()+1; } /* ---------------------------------------------------------------------- one method for every keyword fix store/state can archive - the atom property is packed into buf starting at n with stride nvalues + the atom property is packed into buf starting at n with stride values.size() customize a new keyword by adding a method ------------------------------------------------------------------------- */ @@ -659,7 +648,7 @@ void FixStoreState::pack_id(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = tag[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -674,7 +663,7 @@ void FixStoreState::pack_molecule(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = molecule[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -689,7 +678,7 @@ void FixStoreState::pack_type(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = type[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -707,13 +696,13 @@ void FixStoreState::pack_mass(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = rmass[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } else { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = mass[type[i]]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } } @@ -729,7 +718,7 @@ void FixStoreState::pack_x(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = x[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -744,7 +733,7 @@ void FixStoreState::pack_y(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = x[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -759,7 +748,7 @@ void FixStoreState::pack_z(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = x[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -777,7 +766,7 @@ void FixStoreState::pack_xs(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = (x[i][0] - boxxlo) * invxprd; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -795,7 +784,7 @@ void FixStoreState::pack_ys(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = (x[i][1] - boxylo) * invyprd; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -813,7 +802,7 @@ void FixStoreState::pack_zs(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = (x[i][2] - boxzlo) * invzprd; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -833,7 +822,7 @@ void FixStoreState::pack_xs_triclinic(int n) vbuf[n] = h_inv[0]*(x[i][0]-boxlo[0]) + h_inv[5]*(x[i][1]-boxlo[1]) + h_inv[4]*(x[i][2]-boxlo[2]); else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -852,7 +841,7 @@ void FixStoreState::pack_ys_triclinic(int n) if (mask[i] & groupbit) vbuf[n] = h_inv[1]*(x[i][1]-boxlo[1]) + h_inv[3]*(x[i][2]-boxlo[2]); else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -871,7 +860,7 @@ void FixStoreState::pack_zs_triclinic(int n) if (mask[i] & groupbit) vbuf[n] = h_inv[2]*(x[i][2]-boxlo[2]); else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -891,7 +880,7 @@ void FixStoreState::pack_xu(int n) vbuf[n] = x[i][0] + ((image[i] & IMGMASK) - IMGMAX) * xprd; if (comflag) vbuf[n] -= cm[0]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -911,7 +900,7 @@ void FixStoreState::pack_yu(int n) vbuf[n] = x[i][1] + ((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd; if (comflag) vbuf[n] -= cm[1]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -931,7 +920,7 @@ void FixStoreState::pack_zu(int n) vbuf[n] = x[i][2] + ((image[i] >> IMG2BITS) - IMGMAX) * zprd; if (comflag) vbuf[n] -= cm[2]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -955,7 +944,7 @@ void FixStoreState::pack_xu_triclinic(int n) vbuf[n] = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox; if (comflag) vbuf[n] -= cm[0]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -978,7 +967,7 @@ void FixStoreState::pack_yu_triclinic(int n) vbuf[n] = x[i][1] + h[1]*ybox + h[3]*zbox; if (comflag) vbuf[n] -= cm[1]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1000,7 +989,7 @@ void FixStoreState::pack_zu_triclinic(int n) vbuf[n] = x[i][2] + h[2]*zbox; if (comflag) vbuf[n] -= cm[2]; } else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1020,7 +1009,7 @@ void FixStoreState::pack_xsu(int n) if (mask[i] & groupbit) vbuf[n] = (x[i][0]-boxxlo)*invxprd + ((image[i] & IMGMASK) - IMGMAX); else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1041,7 +1030,7 @@ void FixStoreState::pack_ysu(int n) vbuf[n] = (x[i][1]-boxylo)*invyprd + (image[i] >> IMGBITS & IMGMASK) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1061,7 +1050,7 @@ void FixStoreState::pack_zsu(int n) if (mask[i] & groupbit) vbuf[n] = (x[i][2]-boxzlo)*invzprd + (image[i] >> IMG2BITS) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1082,7 +1071,7 @@ void FixStoreState::pack_xsu_triclinic(int n) vbuf[n] = h_inv[0]*(x[i][0]-boxlo[0]) + h_inv[5]*(x[i][1]-boxlo[1]) + h_inv[4]*(x[i][2]-boxlo[2]) + (image[i] & IMGMASK) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1103,7 +1092,7 @@ void FixStoreState::pack_ysu_triclinic(int n) vbuf[n] = h_inv[1]*(x[i][1]-boxlo[1]) + h_inv[3]*(x[i][2]-boxlo[2]) + (image[i] >> IMGBITS & IMGMASK) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1123,7 +1112,7 @@ void FixStoreState::pack_zsu_triclinic(int n) if (mask[i] & groupbit) vbuf[n] = h_inv[2]*(x[i][2]-boxlo[2]) + (image[i] >> IMG2BITS) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1138,7 +1127,7 @@ void FixStoreState::pack_ix(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = (image[i] & IMGMASK) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1154,7 +1143,7 @@ void FixStoreState::pack_iy(int n) if (mask[i] & groupbit) vbuf[n] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1169,7 +1158,7 @@ void FixStoreState::pack_iz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = (image[i] >> IMG2BITS) - IMGMAX; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1184,7 +1173,7 @@ void FixStoreState::pack_vx(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = v[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1199,7 +1188,7 @@ void FixStoreState::pack_vy(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = v[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1214,7 +1203,7 @@ void FixStoreState::pack_vz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = v[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1229,7 +1218,7 @@ void FixStoreState::pack_fx(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = f[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1244,7 +1233,7 @@ void FixStoreState::pack_fy(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = f[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1259,7 +1248,7 @@ void FixStoreState::pack_fz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = f[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1274,7 +1263,7 @@ void FixStoreState::pack_q(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = q[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1289,7 +1278,7 @@ void FixStoreState::pack_mux(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = mu[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1304,7 +1293,7 @@ void FixStoreState::pack_muy(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = mu[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1319,7 +1308,7 @@ void FixStoreState::pack_muz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = mu[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1334,7 +1323,7 @@ void FixStoreState::pack_mu(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = mu[i][3]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1349,7 +1338,7 @@ void FixStoreState::pack_radius(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = radius[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1364,7 +1353,7 @@ void FixStoreState::pack_diameter(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = 2.0*radius[i]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1379,7 +1368,7 @@ void FixStoreState::pack_omegax(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = omega[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1394,7 +1383,7 @@ void FixStoreState::pack_omegay(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = omega[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1409,7 +1398,7 @@ void FixStoreState::pack_omegaz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = omega[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1424,7 +1413,7 @@ void FixStoreState::pack_angmomx(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = angmom[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1439,7 +1428,7 @@ void FixStoreState::pack_angmomy(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = angmom[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1454,7 +1443,7 @@ void FixStoreState::pack_angmomz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = angmom[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1469,7 +1458,7 @@ void FixStoreState::pack_tqx(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = torque[i][0]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1484,7 +1473,7 @@ void FixStoreState::pack_tqy(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = torque[i][1]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } @@ -1499,6 +1488,6 @@ void FixStoreState::pack_tqz(int n) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) vbuf[n] = torque[i][2]; else vbuf[n] = 0.0; - n += nvalues; + n += values.size(); } } diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 245d54c8e5..8bb23ecc95 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -44,10 +44,22 @@ class FixStoreState : public Fix { int maxsize_restart() override; private: - int nvalues; - int *which, *argindex, *value2index; - char **ids; - double **values; // archived atom properties + struct value_t { + int which; + int argindex; + std::string id; + union { + class Compute *c; + class Fix *f; + int v; + int d; + int i; + } val; + void (FixStoreState::* pack_choice)(int); // ptr to pack function + }; + std::vector values; + + double **avalues; // archived atom properties double *vbuf; // 1d ptr to values int comflag; @@ -56,9 +68,6 @@ class FixStoreState : public Fix { int kflag, cfv_flag, firstflag; int cfv_any; // 1 if any compute/fix/variable specified - typedef void (FixStoreState::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions - void pack_id(int); void pack_molecule(int); void pack_type(int); @@ -113,8 +122,6 @@ class FixStoreState : public Fix { void pack_tqy(int); void pack_tqz(int); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index 07ad556943..ea2ffeb2c0 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index a2fe84ad26..78ece2af22 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index e248dfe92c..1a8993675a 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index b1ca81e724..a448c55605 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_thermal_conductivity.cpp b/src/fix_thermal_conductivity.cpp index bdd516ae80..5fcb59d276 100644 --- a/src/fix_thermal_conductivity.cpp +++ b/src/fix_thermal_conductivity.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_thermal_conductivity.h b/src/fix_thermal_conductivity.h index 6d7cfc39ad..536de1e56b 100644 --- a/src/fix_thermal_conductivity.h +++ b/src/fix_thermal_conductivity.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp index 78c520344c..b96b079846 100644 --- a/src/fix_update_special_bonds.cpp +++ b/src/fix_update_special_bonds.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -54,7 +54,7 @@ void FixUpdateSpecialBonds::setup(int /*vflag*/) // error if more than one fix update/special/bonds if (modify->get_fix_by_style("UPDATE_SPECIAL_BONDS").size() > 1) - error->all(FLERR,"More than one fix update/special/bonds"); + error->all(FLERR, "More than one fix update/special/bonds"); // Require atoms know about all of their bonds and if they break if (force->newton_bond) error->all(FLERR, "Fix update/special/bonds requires Newton bond off"); @@ -131,14 +131,14 @@ void FixUpdateSpecialBonds::pre_exchange() // ignore n2, n3 since 1-3, 1-4 special factors required to be 1.0 n1 = nspecial[i][0]; if (n1 >= atom->maxspecial) - error->one(FLERR,"Special list size exceeded in fix update/special/bond"); + error->one(FLERR, "Special list size exceeded in fix update/special/bond"); special[i][n1] = tagj; nspecial[i][0] += 1; nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; n1 = nspecial[j][0]; if (n1 >= atom->maxspecial) - error->one(FLERR,"Special list size exceeded in fix update/special/bond"); + error->one(FLERR, "Special list size exceeded in fix update/special/bond"); special[j][n1] = tagi; nspecial[j][0] += 1; nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; @@ -210,8 +210,8 @@ void FixUpdateSpecialBonds::pre_force(int /*vflag*/) jnum = numneigh[i1]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; - if (((j >> SBBITS) & 3) != 0) continue; // Skip bonded pairs - if (tag[j] == tag2) jlist[jj] = j ^ (1 << SBBITS); // Add 1-2 special bond bits + if (((j >> SBBITS) & 3) != 0) continue; // Skip bonded pairs + if (tag[j] == tag2) jlist[jj] = j ^ (1 << SBBITS); // Add 1-2 special bond bits } } @@ -220,8 +220,8 @@ void FixUpdateSpecialBonds::pre_force(int /*vflag*/) jnum = numneigh[i2]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; - if (((j >> SBBITS) & 3) != 0) continue; // Skip bonded pairs - if (tag[j] == tag1) jlist[jj] = j ^ (1 << SBBITS); // Add 1-2 special bond bits + if (((j >> SBBITS) & 3) != 0) continue; // Skip bonded pairs + if (tag[j] == tag1) jlist[jj] = j ^ (1 << SBBITS); // Add 1-2 special bond bits } } } diff --git a/src/fix_update_special_bonds.h b/src/fix_update_special_bonds.h index 825977d37f..722d8f5369 100644 --- a/src/fix_update_special_bonds.h +++ b/src/fix_update_special_bonds.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index f1da015382..6d561a58df 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -47,8 +47,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : val.id = argi.get_name(); val.val.c = nullptr; - if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || - (argi.get_dim() > 1)) + if ((val.which == ArgInfo::UNKNOWN) || (val.which == ArgInfo::NONE) || (argi.get_dim() > 1)) error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]); values.push_back(val); diff --git a/src/fix_vector.h b/src/fix_vector.h index 3c2f69b21b..5d29492aa8 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 65515f2802..740dbd91fb 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 7d7608621c..4c04d979cb 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 0eee94b1f7..d624ee9ff7 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall.h b/src/fix_wall.h index 2aeaf040e7..32fccea2b3 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp index 4b55dde8aa..a8e4127523 100644 --- a/src/fix_wall_harmonic.cpp +++ b/src/fix_wall_harmonic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index 37038fa9ef..34e9a9a2df 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index 592636b937..dd6b5122f0 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index 9e09a4b6b9..a0dc983114 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index 068663bd85..78d9656e7f 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 93a529e358..01999a5f82 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index 5a93732461..1e02b61fe1 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 8dae6ade30..147795368f 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp index 942e8e0e04..a1427b380f 100644 --- a/src/fix_wall_morse.cpp +++ b/src/fix_wall_morse.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index 518ece2302..b80bff0742 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index 27f3b41f8b..60a055fbd6 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 6021bfa10d..05acfe94cf 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 41a96fe374..ad94c3985f 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 43671c83b1..77b82d012c 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/fmt/core.h b/src/fmt/core.h index 39000078c0..0634f94412 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -291,8 +291,9 @@ #endif // Enable minimal optimizations for more compact code in debug mode. +// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit FMT_GCC_PRAGMA("GCC push_options") -#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) +#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) && !defined(__NVCC__) FMT_GCC_PRAGMA("GCC optimize(\"Og\")") #endif diff --git a/src/force.cpp b/src/force.cpp index 3c5e6fe7c8..347b3087cf 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -237,22 +237,13 @@ void Force::create_pair(const std::string &style, int trysuffix) /* ---------------------------------------------------------------------- generate a pair class if trysuffix = 1, try first with suffix1/2 appended - return sflag = 0 for no suffix added, 1 or 2 or 3 for suffix1/2/p added - special case: if suffixp exists only try suffixp, not suffix + return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added ------------------------------------------------------------------------- */ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffixp) { - sflag = 3; - std::string estyle = style + "/" + lmp->suffixp; - if (pair_map->find(estyle) != pair_map->end()) { - PairCreator &pair_creator = (*pair_map)[estyle]; - return pair_creator(lmp); - } - } - if (lmp->suffix && !lmp->suffixp) { + if (lmp->suffix) { sflag = 1; std::string estyle = style + "/" + lmp->suffix; if (pair_map->find(estyle) != pair_map->end()) { @@ -354,9 +345,9 @@ void Force::create_bond(const std::string &style, int trysuffix) Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (bond_map->find(estyle) != bond_map->end()) { BondCreator &bond_creator = (*bond_map)[estyle]; return bond_creator(lmp); @@ -422,9 +413,9 @@ void Force::create_angle(const std::string &style, int trysuffix) Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (angle_map->find(estyle) != angle_map->end()) { AngleCreator &angle_creator = (*angle_map)[estyle]; return angle_creator(lmp); @@ -490,9 +481,9 @@ void Force::create_dihedral(const std::string &style, int trysuffix) Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (dihedral_map->find(estyle) != dihedral_map->end()) { DihedralCreator &dihedral_creator = (*dihedral_map)[estyle]; return dihedral_creator(lmp); @@ -558,9 +549,9 @@ void Force::create_improper(const std::string &style, int trysuffix) Improper *Force::new_improper(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (improper_map->find(estyle) != improper_map->end()) { ImproperCreator &improper_creator = (*improper_map)[estyle]; return improper_creator(lmp); @@ -626,9 +617,9 @@ void Force::create_kspace(const std::string &style, int trysuffix) KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + "/" + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + "/" + lmp->non_pair_suffix(); if (kspace_map->find(estyle) != kspace_map->end()) { KSpaceCreator &kspace_creator = (*kspace_map)[estyle]; return kspace_creator(lmp); @@ -676,7 +667,7 @@ KSpace *Force::kspace_match(const std::string &word, int exact) /* ---------------------------------------------------------------------- store style name in str allocated here if sflag = 0, no suffix - if sflag = 1/2/3, append suffix or suffix2 or suffixp to style + if sflag = 1/2, append suffix or suffix2 to style ------------------------------------------------------------------------- */ char *Force::store_style(const std::string &style, int sflag) @@ -687,8 +678,8 @@ char *Force::store_style(const std::string &style, int sflag) estyle += std::string("/") + lmp->suffix; else if (sflag == 2) estyle += std::string("/") + lmp->suffix2; - else if (sflag == 3) - estyle += std::string("/") + lmp->suffixp; + else if ((sflag == 3) && lmp->non_pair_suffix()) + estyle += std::string("/") + lmp->non_pair_suffix(); return utils::strdup(estyle); } diff --git a/src/force.h b/src/force.h index 23eeb7e167..a076519e44 100644 --- a/src/force.h +++ b/src/force.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/grid3d.h b/src/grid3d.h index 8c7ed114cc..73f6bcb5c5 100644 --- a/src/grid3d.h +++ b/src/grid3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/group.cpp b/src/group.cpp index 4179797d35..55ac809d5b 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/group.h b/src/group.h index ac6a0736ac..0820c7d4b2 100644 --- a/src/group.h +++ b/src/group.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/image.cpp b/src/image.cpp index b542290e0d..8c503adf92 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/image.h b/src/image.h index 1d2ad272ae..8ab5b17efa 100644 --- a/src/image.h +++ b/src/image.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance.cpp b/src/imbalance.cpp index e6ecacbfa0..a741c104a1 100644 --- a/src/imbalance.cpp +++ b/src/imbalance.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance.h b/src/imbalance.h index 72037d110c..5ef19a5cfd 100644 --- a/src/imbalance.h +++ b/src/imbalance.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp index d69bc34ea7..85b465be51 100644 --- a/src/imbalance_group.cpp +++ b/src/imbalance_group.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_group.h b/src/imbalance_group.h index d6e80cda7e..6a2e059fd7 100644 --- a/src/imbalance_group.h +++ b/src/imbalance_group.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index 8b5dace4d2..ade49dd8e4 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_neigh.h b/src/imbalance_neigh.h index 629e0f39f9..bd289794a4 100644 --- a/src/imbalance_neigh.h +++ b/src/imbalance_neigh.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp index 598fb88bee..7b97ab3d73 100644 --- a/src/imbalance_store.cpp +++ b/src/imbalance_store.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_store.h b/src/imbalance_store.h index 6575cf7162..1cbc1bb050 100644 --- a/src/imbalance_store.h +++ b/src/imbalance_store.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index 8f27938a68..4e16ae3e1f 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_time.h b/src/imbalance_time.h index 67213ffedd..edd5fd1230 100644 --- a/src/imbalance_time.h +++ b/src/imbalance_time.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp index 4b1099c767..8e3f29780a 100644 --- a/src/imbalance_var.cpp +++ b/src/imbalance_var.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/imbalance_var.h b/src/imbalance_var.h index 6f158a80e3..c35cd9d97a 100644 --- a/src/imbalance_var.h +++ b/src/imbalance_var.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper.cpp b/src/improper.cpp index 68b83a69c3..b135dfbac8 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper.h b/src/improper.h index 2013c7e548..59302485e2 100644 --- a/src/improper.h +++ b/src/improper.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp index 5012d1d2a3..84334b03da 100644 --- a/src/improper_deprecated.cpp +++ b/src/improper_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index 214d2ff67c..02252a74b3 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index 9b97c82957..6d73ed7cc7 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index 4317b5e76c..e7cb8383d4 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index a29396d18d..3a80cbeb72 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/improper_zero.h b/src/improper_zero.h index 16b6f6f316..74e55f082a 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/info.cpp b/src/info.cpp index a93c57780e..1e1e8122aa 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/info.h b/src/info.h index ffe1907fae..40ec2cf23c 100644 --- a/src/info.h +++ b/src/info.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/input.cpp b/src/input.cpp index 77571795fe..f4a4576fef 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -831,8 +831,8 @@ int Input::execute_command() // try suffixed version first std::string mycmd = command; - if (lmp->suffix_enable && lmp->suffix) { - mycmd = command + std::string("/") + lmp->suffix; + if (lmp->suffix_enable && lmp->non_pair_suffix()) { + mycmd = command + std::string("/") + lmp->non_pair_suffix(); if (command_map->find(mycmd) == command_map->end()) { if (lmp->suffix2) { mycmd = command + std::string("/") + lmp->suffix2; @@ -1429,19 +1429,19 @@ void Input::comm_modify() void Input::comm_style() { - if (narg < 1) error->all(FLERR,"Illegal comm_style command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "comm_style", error); if (strcmp(arg[0],"brick") == 0) { - if (comm->style == 0) return; + if (comm->style == Comm::BRICK) return; Comm *oldcomm = comm; comm = new CommBrick(lmp,oldcomm); delete oldcomm; } else if (strcmp(arg[0],"tiled") == 0) { - if (comm->style == 1) return; + if (comm->style == Comm::TILED) return; Comm *oldcomm = comm; if (lmp->kokkos) comm = new CommTiledKokkos(lmp,oldcomm); else comm = new CommTiled(lmp,oldcomm); delete oldcomm; - } else error->all(FLERR,"Illegal comm_style command"); + } else error->all(FLERR,"Unknown comm_style argument: {}", arg[0]); } /* ---------------------------------------------------------------------- */ @@ -1497,7 +1497,7 @@ void Input::dihedral_style() void Input::dimension() { - if (narg != 1) error->all(FLERR,"Illegal dimension command: expected 1 argument but found {}", narg); + if (narg != 1) error->all(FLERR, "Dimension command expects exactly 1 argument"); if (domain->box_exist) error->all(FLERR,"Dimension command after simulation box is defined"); domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp); @@ -1507,8 +1507,7 @@ void Input::dimension() // must reset default extra_dof of all computes // since some were created before dimension command is encountered - for (int i = 0; i < modify->ncompute; i++) - modify->compute[i]->reset_extra_dof(); + for (auto &c : modify->get_compute_list()) c->reset_extra_dof(); } /* ---------------------------------------------------------------------- */ @@ -1774,10 +1773,7 @@ void Input::pair_style() int match = 0; if (style == force->pair_style) match = 1; if (!match && lmp->suffix_enable) { - if (lmp->suffixp) - if (style + "/" + lmp->suffixp == force->pair_style) match = 1; - - if (lmp->suffix && !lmp->suffixp) + if (lmp->suffix) if (style + "/" + lmp->suffix == force->pair_style) match = 1; if (lmp->suffix2) diff --git a/src/input.h b/src/input.h index 5bd531ca0a..de4c393693 100644 --- a/src/input.h +++ b/src/input.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/integrate.cpp b/src/integrate.cpp index 256291ed3b..98ea7a09f9 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/integrate.h b/src/integrate.h index 6905b6ddcc..85d4bec65b 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/irregular.cpp b/src/irregular.cpp index 3d4719aa02..8a18098c14 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/irregular.h b/src/irregular.h index c88471017f..2e6186d0a9 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/kspace.cpp b/src/kspace.cpp index b5fbfb6a7b..583df478e7 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/kspace.h b/src/kspace.h index cb7550f74a..6cc8f89138 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 62605542d8..5db642e945 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index 9c140af808..0165dc6da8 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/label_map.cpp b/src/label_map.cpp index 392a9b7ddd..e1cde7cae4 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/label_map.h b/src/label_map.h index 9354306c56..a96fcc255c 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lammps.cpp b/src/lammps.cpp index 83f00ecefd..9b9dda4ac8 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -50,6 +50,7 @@ #include "timer.h" #include "universe.h" #include "update.h" +#include "variable.h" #include "version.h" #if defined(LMP_PLUGIN) @@ -199,8 +200,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : int helpflag = 0; int nonbufflag = 0; - suffix = suffix2 = suffixp = nullptr; + suffix = suffix2 = nullptr; suffix_enable = 0; + pair_only_flag = 0; if (arg) exename = arg[0]; else exename = nullptr; packargs = nullptr; @@ -416,8 +418,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : strcmp(arg[iarg],"-sf") == 0) { if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument"); - delete [] suffix; - delete [] suffix2; + delete[] suffix; + delete[] suffix2; suffix = suffix2 = nullptr; suffix_enable = 1; // hybrid option to set fall-back for suffix2 @@ -520,7 +522,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : error->one(FLERR,"Cannot open input script {}: {}", arg[inflag], utils::getsyserror()); if (!helpflag) utils::logmesg(this,fmt::format("LAMMPS ({}{})\n",version,UPDATE_STRING)); - // warn against using I/O redirection in parallel runs + + // warn against using I/O redirection in parallel runs if ((inflag == 0) && (universe->nprocs > 1)) error->warning(FLERR, "Using I/O redirection is unreliable with parallel runs. " "Better use -in switch to read input file."); @@ -773,9 +776,8 @@ LAMMPS::~LAMMPS() delete python; delete kokkos; - delete [] suffix; - delete [] suffix2; - delete [] suffixp; + delete[] suffix; + delete[] suffix2; // free the MPI comm created by -mpicolor cmdline arg processed in constructor // it was passed to universe as if original universe world @@ -886,30 +888,27 @@ void LAMMPS::post_create() } } - // either suffix or suffixp will be set if suffix_enable = 1 // check that KOKKOS package classes were instantiated // check that GPU, INTEL, OPENMP fixes were compiled with LAMMPS // do not re-issue package command if already issued if (suffix_enable) { - const char *mysuffix = suffix; - if (suffixp) mysuffix = suffixp; - if (strcmp(mysuffix,"gpu") == 0 && !modify->check_package("GPU")) + if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU")) error->all(FLERR,"Using suffix gpu without GPU package installed"); - if (strcmp(mysuffix,"intel") == 0 && !modify->check_package("INTEL")) + if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL")) error->all(FLERR,"Using suffix intel without INTEL package installed"); - if (strcmp(mysuffix,"kk") == 0 && + if (strcmp(suffix,"kk") == 0 && (kokkos == nullptr || kokkos->kokkos_exists == 0)) error->all(FLERR,"Using suffix kk without KOKKOS package enabled"); - if (strcmp(mysuffix,"omp") == 0 && !modify->check_package("OMP")) + if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP")) error->all(FLERR,"Using suffix omp without OPENMP package installed"); - if (strcmp(mysuffix,"gpu") == 0 && !(package_issued & Suffix::GPU)) + if (strcmp(suffix,"gpu") == 0 && !(package_issued & Suffix::GPU)) input->one("package gpu 0"); - if (strcmp(mysuffix,"intel") == 0 && !(package_issued & Suffix::INTEL)) + if (strcmp(suffix,"intel") == 0 && !(package_issued & Suffix::INTEL)) input->one("package intel 1"); - if (strcmp(mysuffix,"omp") == 0 && !(package_issued & Suffix::OMP)) + if (strcmp(suffix,"omp") == 0 && !(package_issued & Suffix::OMP)) input->one("package omp 0"); if (suffix2) { @@ -970,6 +969,9 @@ void LAMMPS::destroy() delete output; output = nullptr; + // undefine atomfile variables because they use a fix for backing storage + input->variable->purge_atomfile(); + delete modify; // modify must come after output, force, update // since they delete fixes modify = nullptr; @@ -1151,6 +1153,26 @@ const char *LAMMPS::match_style(const char *style, const char *name) return nullptr; } +/** \brief Return suffix for non-pair styles depending on pair_only_flag + * + * \return suffix or null pointer + */ +const char *LAMMPS::non_pair_suffix() const +{ + const char *mysuffix; + if (pair_only_flag) { +#ifdef LMP_KOKKOS_GPU + if (utils::strmatch(suffix,"^kk")) mysuffix = "kk/host"; + else mysuffix = nullptr; +#else + mysuffix = nullptr; +#endif + } else { + mysuffix = suffix; + } + return mysuffix; +} + /* ---------------------------------------------------------------------- help message for command line options and styles present in executable ------------------------------------------------------------------------- */ @@ -1206,6 +1228,7 @@ void _noopt LAMMPS::help() "-mpicolor color : which exe in a multi-exe mpirun cmd (-m)\n" "-cite : select citation reminder style (-c)\n" "-nocite : disable citation reminder (-nc)\n" + "-nonbuf : disable screen/logfile buffering (-nb)\n" "-package style ... : invoke package command (-pk)\n" "-partition size1 size2 ... : assign partition sizes (-p)\n" "-plog basename : basename for partition logs (-pl)\n" diff --git a/src/lammps.h b/src/lammps.h index 811d313d91..abe08b45f8 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -58,9 +58,11 @@ class LAMMPS { double initclock; // wall clock at instantiation int skiprunflag; // 1 inserts timer command to skip run and minimize loops - char *suffix, *suffix2, *suffixp; // suffixes to add to input script style names - int suffix_enable; // 1 if suffixes are enabled, 0 if disabled - char *exename; // pointer to argv[0] + char *suffix, *suffix2; // suffixes to add to input script style names + int suffix_enable; // 1 if suffixes are enabled, 0 if disabled + int pair_only_flag; // 1 if only force field pair styles are accelerated, 0 if all + const char *non_pair_suffix() const; + char *exename; // pointer to argv[0] char ***packargs; // arguments for cmdline package commands int num_package; // number of cmdline package commands diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h index 5df0172763..2c1dedf3fb 100644 --- a/src/lammpsplugin.h +++ b/src/lammpsplugin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lattice.cpp b/src/lattice.cpp index 65864f66d8..53f4996581 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lattice.h b/src/lattice.h index 67b9ce61ea..5b98f580b7 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/library.cpp b/src/library.cpp index 03f6c0e211..a1cc67cfa5 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -435,7 +435,7 @@ of constants from :cpp:enum:`_LMP_ERROR_CONST`. If the value does not match any valid combination of constants a warning is printed and the function returns. -.. versionadded:: TBD +.. versionadded:: 3Nov2022 \endverbatim * @@ -953,6 +953,7 @@ not recognized, the function returns -1. The integer sizes functions may be called without a valid LAMMPS object handle (it is ignored). * :ref:`Integer sizes ` +* :ref:`Image masks ` * :ref:`System status ` * :ref:`System sizes ` * :ref:`Atom style flags ` @@ -977,6 +978,28 @@ be called without a valid LAMMPS object handle (it is ignored). - size of the ``imageint`` integer type, 4 or 8 bytes. Set at :ref:`compile time `. +.. _extract_image_masks: + +**Image masks** + +These settings are related to how LAMMPS stores and interprets periodic images. The values are used +internally by the Fortran interface and are not likely to be useful to users. + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value + * - IMGMASK + - Bit-mask used to convert image flags to a single integer + * - IMGMAX + - Maximum allowed image number for a particular atom + * - IMGBITS + - Bits used in image counts + * - IMG2BITS + - Second bitmask used in image counts + .. _extract_system_status: **System status** @@ -1096,6 +1119,11 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"tagint") == 0) return sizeof(tagint); if (strcmp(keyword,"imageint") == 0) return sizeof(imageint); + if (strcmp(keyword,"IMGMASK") == 0) return IMGMASK; + if (strcmp(keyword,"IMGBITS") == 0) return IMGBITS; + if (strcmp(keyword,"IMG2BITS") == 0) return IMG2BITS; + if (strcmp(keyword,"IMGMAX") == 0) return IMGMAX; + if (strcmp(keyword,"dimension") == 0) return lmp->domain->dimension; if (strcmp(keyword,"box_exist") == 0) return lmp->domain->box_exist; if (strcmp(keyword,"newton_bond") == 0) return lmp->force->newton_bond; @@ -2160,7 +2188,7 @@ with the specified name. See :cpp:enum:`_LMP_VAR_CONST` for valid values. Callers of :cpp:func:`lammps_extract_variable` can use this information to decide how to cast the ``void *`` pointer and access the data. -.. versionadded:: TBD +.. versionadded:: 3Nov2022 \endverbatim * @@ -3020,10 +3048,11 @@ Below is a brief C code demonstrating accessing this collected bond information. .. code-block:: c + #include "library.h" + + #include #include #include - #include - #include "library.h" int main(int argc, char **argv) { @@ -5836,7 +5865,7 @@ This function is used by the ML-IAP python code (mliappy) to verify the API version of the embedded python interpreter of the PYTHON package. It returns -1 if the PYTHON package is not enabled. -.. versionadded:: TBD +.. versionadded:: 3Nov2022 \endverbatim * diff --git a/src/library.h b/src/library.h index 814c24210d..f0f8448b79 100644 --- a/src/library.h +++ b/src/library.h @@ -1,7 +1,7 @@ /* -*- c -*- ------------------------------------------------------------ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -40,8 +40,9 @@ /** Data type constants for extracting data from atoms, computes and fixes * - * Must be kept in sync with the equivalent constants in python/lammps/constants.py, - * fortran/lammps.f90, and tools/swig/lammps.i */ + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + *``examples/COUPLE/plugin/liblammpsplugin.h`` */ enum _LMP_DATATYPE_CONST { LAMMPS_INT = 0, /*!< 32-bit integer (array) */ @@ -55,8 +56,9 @@ enum _LMP_DATATYPE_CONST { /** Style constants for extracting data from computes and fixes. * - * Must be kept in sync with the equivalent constants in python/lammps/constants.py, - * fortran/lammps.f90, and tools/swig/lammps.i */ + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ enum _LMP_STYLE_CONST { LMP_STYLE_GLOBAL = 0, /*!< return global data */ @@ -66,8 +68,9 @@ enum _LMP_STYLE_CONST { /** Type and size constants for extracting data from computes and fixes. * - * Must be kept in sync with the equivalent constants in python/lammps/constants.py, - * fortran/lammps.f90, and tools/swig/lammps.i */ + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ enum _LMP_TYPE_CONST { LMP_TYPE_SCALAR = 0, /*!< return scalar */ @@ -80,8 +83,9 @@ enum _LMP_TYPE_CONST { /** Error codes to select the suitable function in the Error class * - * Must be kept in sync with the equivalent constants in python/lammps/constants.py, - * fortran/lammps.f90, and tools/swig/lammps.i */ + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ enum _LMP_ERROR_CONST { LMP_ERROR_WARNING = 0, /*!< call Error::warning() */ @@ -93,8 +97,9 @@ enum _LMP_ERROR_CONST { /** Variable style constants for extracting data from variables. * - * Must be kept in sync with the equivalent constants in python/lammps/constants.py, - * fortran/lammps.f90, and tools/swig/lammps.i */ + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ enum _LMP_VAR_CONST { LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */ @@ -260,15 +265,14 @@ void lammps_decode_image_flags(int64_t image, int *flags); #if defined(LAMMPS_BIGBIG) typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); -void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, - void *ptr); #elif defined(LAMMPS_SMALLBIG) typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **); -void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *); #else typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); -void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *); #endif + +void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, + void *ptr); double **lammps_fix_external_get_force(void *handle, const char *id); void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng); void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng); diff --git a/src/lmpfftsettings.h b/src/lmpfftsettings.h index 7c33d2b26c..7fad0de8c7 100644 --- a/src/lmpfftsettings.h +++ b/src/lmpfftsettings.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lmppython.cpp b/src/lmppython.cpp index daebf23c23..b3c52111fe 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lmppython.h b/src/lmppython.h index 145c06a6af..8eb490f9dc 100644 --- a/src/lmppython.h +++ b/src/lmppython.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lmprestart.h b/src/lmprestart.h index 61c96acd75..e5e1da7edf 100644 --- a/src/lmprestart.h +++ b/src/lmprestart.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lmptype.h b/src/lmptype.h index 2781de28a9..bf56d07d77 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/lmpwindows.h b/src/lmpwindows.h index 9568866eda..34e90a140f 100644 --- a/src/lmpwindows.h +++ b/src/lmpwindows.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/main.cpp b/src/main.cpp index 19ccbb465a..e263938e57 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_const.h b/src/math_const.h index 1a6b5c3b47..2c5c65f98f 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -30,7 +30,8 @@ namespace MathConst { static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) - static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) + static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2^(1/3) + static constexpr double MY_TWOBYSIXTH = 1.12246204830937298142; // 2^(1/6) // static constexpr double DEG2RAD = MY_PI / 180.0; // degree to radians static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree } // namespace MathConst diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp index f8fed1853b..967739ded9 100644 --- a/src/math_eigen.cpp +++ b/src/math_eigen.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_eigen.h b/src/math_eigen.h index 756ec78f5c..9f2431e14a 100644 --- a/src/math_eigen.h +++ b/src/math_eigen.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index a3dbf3d323..57fb5f860c 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_extra.cpp b/src/math_extra.cpp index b30af82a47..83e548f79f 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_extra.h b/src/math_extra.h index 086e9e76e2..1efacea463 100644 --- a/src/math_extra.h +++ b/src/math_extra.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/math_special.h b/src/math_special.h index 6931a8e19e..b190a4b622 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/memory.cpp b/src/memory.cpp index 2a053e3dbd..c2d8163ece 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/memory.h b/src/memory.h index 6c8df9cd2a..7d6217b04a 100644 --- a/src/memory.h +++ b/src/memory.h @@ -1,7 +1,8 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -785,16 +786,15 @@ class Memory : protected Pointers { ------------------------------------------------------------------------- */ template - TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi, - int n2lo, int n2hi, int n3lo, int n3hi, int n4, - const char *name) + TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi, int n2lo, int n2hi, int n3lo, + int n3hi, int n4, const char *name) { if (n1lo > n1hi || n2lo > n2hi || n3lo > n3hi || n4 <= 0) return nullptr; int n1 = n1hi - n1lo + 1; int n2 = n2hi - n2lo + 1; int n3 = n3hi - n3lo + 1; - create(array,n1,n2,n3,n4,name); + create(array, n1, n2, n3, n4, name); bigint m = ((bigint) n1) * n2; for (bigint i = 0; i < m; i++) array[0][i] -= n3lo; @@ -804,19 +804,20 @@ class Memory : protected Pointers { } template - TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/, - int /*n2lo*/, int /*n2hi*/, - int /*n3lo*/, int /*n3hi*/, int /*n4*/, + TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/, int /*n2lo*/, + int /*n2hi*/, int /*n3lo*/, int /*n3hi*/, int /*n4*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } /* ---------------------------------------------------------------------- free a 4d array with indices 1,2,3 offset, but not last ------------------------------------------------------------------------- */ template - void destroy4d_offset_last(TYPE ****&array, - int n1_offset, int n2_offset, int n3_offset) + void destroy4d_offset_last(TYPE ****&array, int n1_offset, int n2_offset, int n3_offset) { if (array == nullptr) return; sfree(&array[n1_offset][n2_offset][n3_offset][0]); diff --git a/src/min.cpp b/src/min.cpp index 62333b215c..0813c2184a 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min.h b/src/min.h index 169e7fb7e8..a9ddc03950 100644 --- a/src/min.h +++ b/src/min.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 1c7ab8b8d5..782ab04c44 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_cg.h b/src/min_cg.h index f203c0fbd6..9e543daddb 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_fire.cpp b/src/min_fire.cpp index 8999d2a4a6..c7b8503800 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_fire.h b/src/min_fire.h index c415ec8fb9..39f9636a2b 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_fire_old.cpp b/src/min_fire_old.cpp index 40fc11de66..daa269d8b8 100644 --- a/src/min_fire_old.cpp +++ b/src/min_fire_old.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_fire_old.h b/src/min_fire_old.h index 0d9d7ee2ec..f5eba75003 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index d49821bedd..19adb345c0 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_hftn.h b/src/min_hftn.h index 360f52a03d..f7bf087cd7 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 2e7066daed..8ce927bea3 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_linesearch.h b/src/min_linesearch.h index ff8a24fab0..c9c0b1c158 100644 --- a/src/min_linesearch.h +++ b/src/min_linesearch.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 3191cb1429..99d95be57d 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_quickmin.h b/src/min_quickmin.h index d1b415313b..417fb6f9d2 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_sd.cpp b/src/min_sd.cpp index eed6793b63..f8e9c44794 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/min_sd.h b/src/min_sd.h index 39d2c5f529..973efa36bd 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/minimize.cpp b/src/minimize.cpp index 7412347c34..d13429804c 100644 --- a/src/minimize.cpp +++ b/src/minimize.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/minimize.h b/src/minimize.h index 5fbcb8d61e..8cfb3f66b6 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/modify.cpp b/src/modify.cpp index 1d0e49525f..3611d42a46 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -819,10 +819,12 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix) // since some fixes access domain settings in their constructor // nullptr must be last entry in this list + // clang-format off const char *exceptions[] = {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx", "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion", nullptr}; + // clang-format on if (domain->box_exist == 0) { int m; @@ -859,8 +861,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix) int match = 0; if (strcmp(arg[2], fix[ifix]->style) == 0) match = 1; if (!match && trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - std::string estyle = arg[2] + std::string("/") + lmp->suffix; + if (lmp->non_pair_suffix()) { + std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix(); if (estyle == fix[ifix]->style) match = 1; } if (lmp->suffix2) { @@ -890,8 +892,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix) fix[ifix] = nullptr; if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - std::string estyle = arg[2] + std::string("/") + lmp->suffix; + if (lmp->non_pair_suffix()) { + std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix(); if (fix_map->find(estyle) != fix_map->end()) { FixCreator &fix_creator = (*fix_map)[estyle]; fix[ifix] = fix_creator(lmp, narg, arg); @@ -1254,8 +1256,8 @@ Compute *Modify::add_compute(int narg, char **arg, int trysuffix) compute[ncompute] = nullptr; if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - std::string estyle = arg[2] + std::string("/") + lmp->suffix; + if (lmp->non_pair_suffix()) { + std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix(); if (compute_map->find(estyle) != compute_map->end()) { ComputeCreator &compute_creator = (*compute_map)[estyle]; compute[ncompute] = compute_creator(lmp, narg, arg); diff --git a/src/modify.h b/src/modify.h index 56b82def8d..1dd727058f 100644 --- a/src/modify.h +++ b/src/modify.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/molecule.cpp b/src/molecule.cpp index df7d8ac415..6e2d3891d3 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/molecule.h b/src/molecule.h index b4a8e642cc..06a1211ea3 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/mpiio.h b/src/mpiio.h index db5fa0847f..923aff0bbe 100644 --- a/src/mpiio.h +++ b/src/mpiio.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/my_page.cpp b/src/my_page.cpp index b407e279a9..94412aee0b 100644 --- a/src/my_page.cpp +++ b/src/my_page.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/my_page.h b/src/my_page.h index fcb7b63cff..6c06abd71e 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index 74d2d037e0..4ec8ea60bb 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h index ba71d6ac55..fa0a4e2506 100644 --- a/src/my_pool_chunk.h +++ b/src/my_pool_chunk.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin.cpp b/src/nbin.cpp index 89c0cfc851..6a0c98e603 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin.h b/src/nbin.h index 73100d2c34..72e9b6fadb 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index f5e79bcda6..24edfcb03b 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin_multi.h b/src/nbin_multi.h index 057acc72eb..087dc980a5 100644 --- a/src/nbin_multi.h +++ b/src/nbin_multi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index aa2a9f6686..eec17ae29a 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nbin_standard.h b/src/nbin_standard.h index cb5e19517b..9e9e7f7df4 100644 --- a/src/nbin_standard.h +++ b/src/nbin_standard.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index d8fe7a8c27..2d91eebdef 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/neigh_list.h b/src/neigh_list.h index 9b1bc238e6..01e9a1c6a7 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index dc38205d55..280b5c54ae 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/neigh_request.h b/src/neigh_request.h index 9f2d56add8..a3114dff82 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 6af4094a21..19a09aacde 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -119,7 +119,7 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr) style = Neighbor::BIN; every = 1; - delay = 10; + delay = 0; dist_check = 1; pgsize = 100000; oneatom = 2000; diff --git a/src/neighbor.h b/src/neighbor.h index 1fa8a28d53..241f44be06 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair.cpp b/src/npair.cpp index 24dde8c741..c1615411c0 100644 --- a/src/npair.cpp +++ b/src/npair.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair.h b/src/npair.h index 9e7384ade3..3eeb1d48f4 100644 --- a/src/npair.h +++ b/src/npair.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp index 38a36d0ba5..84eb2c13aa 100644 --- a/src/npair_copy.cpp +++ b/src/npair_copy.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_copy.h b/src/npair_copy.h index d696206186..7371494616 100644 --- a/src/npair_copy.h +++ b/src/npair_copy.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp index 64404ccf8d..152033cdc1 100644 --- a/src/npair_full_bin.cpp +++ b/src/npair_full_bin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h index 465bb82786..7ee37c8ec5 100644 --- a/src/npair_full_bin.h +++ b/src/npair_full_bin.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp index aa7a91dbbe..825b25fe56 100644 --- a/src/npair_full_bin_atomonly.cpp +++ b/src/npair_full_bin_atomonly.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h index ffb979743d..b30d0433e0 100644 --- a/src/npair_full_bin_atomonly.h +++ b/src/npair_full_bin_atomonly.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp index e051a1d75a..fc2f325c48 100644 --- a/src/npair_full_bin_ghost.cpp +++ b/src/npair_full_bin_ghost.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h index 9c2e3d2155..7fedb1e0c5 100644 --- a/src/npair_full_bin_ghost.h +++ b/src/npair_full_bin_ghost.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp index 34b7a7bfa8..5df1c5b200 100644 --- a/src/npair_full_multi.cpp +++ b/src/npair_full_multi.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h index 942f9e47c9..c3c707a91d 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_multi_old.cpp b/src/npair_full_multi_old.cpp index 7b89f35268..2d529627f2 100644 --- a/src/npair_full_multi_old.cpp +++ b/src/npair_full_multi_old.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_multi_old.h b/src/npair_full_multi_old.h index 6697f3163b..cb78cf3d76 100644 --- a/src/npair_full_multi_old.h +++ b/src/npair_full_multi_old.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp index c6427366f4..6743961d38 100644 --- a/src/npair_full_nsq.cpp +++ b/src/npair_full_nsq.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h index 78cef5fac3..0f6665826d 100644 --- a/src/npair_full_nsq.h +++ b/src/npair_full_nsq.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp index 9550ae54f3..1ea118bc85 100644 --- a/src/npair_full_nsq_ghost.cpp +++ b/src/npair_full_nsq_ghost.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h index 9b97579e74..0e26d8c5df 100644 --- a/src/npair_full_nsq_ghost.h +++ b/src/npair_full_nsq_ghost.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp index db84d38f6e..d69dba4643 100644 --- a/src/npair_half_bin_atomonly_newton.cpp +++ b/src/npair_half_bin_atomonly_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h index 2033710601..b17f7608fc 100644 --- a/src/npair_half_bin_atomonly_newton.h +++ b/src/npair_half_bin_atomonly_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp index 00318b2aa7..240d6e4909 100644 --- a/src/npair_half_bin_newtoff.cpp +++ b/src/npair_half_bin_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h index e4d56b79b1..ce551b1b95 100644 --- a/src/npair_half_bin_newtoff.h +++ b/src/npair_half_bin_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp index b85e3328e1..6672e8fd5b 100644 --- a/src/npair_half_bin_newtoff_ghost.cpp +++ b/src/npair_half_bin_newtoff_ghost.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h index e6ae0b216c..c581ba86fe 100644 --- a/src/npair_half_bin_newtoff_ghost.h +++ b/src/npair_half_bin_newtoff_ghost.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp index d07ebf01f9..201b1d2e27 100644 --- a/src/npair_half_bin_newton.cpp +++ b/src/npair_half_bin_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h index faf8c90af6..bbb4f825a0 100644 --- a/src/npair_half_bin_newton.h +++ b/src/npair_half_bin_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp index ef2e48a417..88ef993a41 100644 --- a/src/npair_half_bin_newton_tri.cpp +++ b/src/npair_half_bin_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h index 2e733b6ad1..fbc3703f64 100644 --- a/src/npair_half_bin_newton_tri.h +++ b/src/npair_half_bin_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp index cef28f4cb4..5cacd8015d 100644 --- a/src/npair_half_multi_newtoff.cpp +++ b/src/npair_half_multi_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h index ccb8763eac..cfb3ba9e60 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp index 3ee4ce5fde..dad42ffb7f 100644 --- a/src/npair_half_multi_newton.cpp +++ b/src/npair_half_multi_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h index 315ddde617..98552db81a 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp index 4a8bb8e19f..9bebfe71e2 100644 --- a/src/npair_half_multi_newton_tri.cpp +++ b/src/npair_half_multi_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h index b16a2a66b6..a26087465f 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newtoff.cpp b/src/npair_half_multi_old_newtoff.cpp index eb6c7d9069..69c9543838 100644 --- a/src/npair_half_multi_old_newtoff.cpp +++ b/src/npair_half_multi_old_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newtoff.h b/src/npair_half_multi_old_newtoff.h index fc6f50557b..d81d2d685a 100644 --- a/src/npair_half_multi_old_newtoff.h +++ b/src/npair_half_multi_old_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newton.cpp b/src/npair_half_multi_old_newton.cpp index 9708b3e879..e9556d50ff 100644 --- a/src/npair_half_multi_old_newton.cpp +++ b/src/npair_half_multi_old_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newton.h b/src/npair_half_multi_old_newton.h index e8ca998c25..1b8bff5080 100644 --- a/src/npair_half_multi_old_newton.h +++ b/src/npair_half_multi_old_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newton_tri.cpp b/src/npair_half_multi_old_newton_tri.cpp index 683cc5f53c..fbb9a8e504 100644 --- a/src/npair_half_multi_old_newton_tri.cpp +++ b/src/npair_half_multi_old_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_multi_old_newton_tri.h b/src/npair_half_multi_old_newton_tri.h index b6d884a708..bb15724074 100644 --- a/src/npair_half_multi_old_newton_tri.h +++ b/src/npair_half_multi_old_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp index affcdcf39f..c08147cc06 100644 --- a/src/npair_half_nsq_newtoff.cpp +++ b/src/npair_half_nsq_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h index 348b4fd4fc..157d9c3835 100644 --- a/src/npair_half_nsq_newtoff.h +++ b/src/npair_half_nsq_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp index eebee1208b..cef9d5203c 100644 --- a/src/npair_half_nsq_newtoff_ghost.cpp +++ b/src/npair_half_nsq_newtoff_ghost.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h index db2045f512..86f3f9e36f 100644 --- a/src/npair_half_nsq_newtoff_ghost.h +++ b/src/npair_half_nsq_newtoff_ghost.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp index 5263903657..e5f3138f0a 100644 --- a/src/npair_half_nsq_newton.cpp +++ b/src/npair_half_nsq_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h index befa527ada..8f6952ff01 100644 --- a/src/npair_half_nsq_newton.h +++ b/src/npair_half_nsq_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp index b0fb7cb097..11d9e916e7 100644 --- a/src/npair_half_respa_bin_newtoff.cpp +++ b/src/npair_half_respa_bin_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h index c0ca235deb..a6d8b10de0 100644 --- a/src/npair_half_respa_bin_newtoff.h +++ b/src/npair_half_respa_bin_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp index 0bb6756497..6f829660bd 100644 --- a/src/npair_half_respa_bin_newton.cpp +++ b/src/npair_half_respa_bin_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h index fd25f1c537..2cd68446a8 100644 --- a/src/npair_half_respa_bin_newton.h +++ b/src/npair_half_respa_bin_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp index c6c569d794..b2749bd7a7 100644 --- a/src/npair_half_respa_bin_newton_tri.cpp +++ b/src/npair_half_respa_bin_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h index f0af474444..68289c2d37 100644 --- a/src/npair_half_respa_bin_newton_tri.h +++ b/src/npair_half_respa_bin_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp index ff512be7d9..7bbd9dbece 100644 --- a/src/npair_half_respa_nsq_newtoff.cpp +++ b/src/npair_half_respa_nsq_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h index e1ab752d35..e0f3ae8380 100644 --- a/src/npair_half_respa_nsq_newtoff.h +++ b/src/npair_half_respa_nsq_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp index 941ce41159..77d6af141f 100644 --- a/src/npair_half_respa_nsq_newton.cpp +++ b/src/npair_half_respa_nsq_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h index 7b13e5356e..e5233f5e9d 100644 --- a/src/npair_half_respa_nsq_newton.h +++ b/src/npair_half_respa_nsq_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp index de063c1eb9..b4842337ca 100644 --- a/src/npair_half_size_bin_newtoff.cpp +++ b/src/npair_half_size_bin_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h index 6dd8914ed7..ac68f699ca 100644 --- a/src/npair_half_size_bin_newtoff.h +++ b/src/npair_half_size_bin_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp index fbf5ce14d4..11ac30ed30 100644 --- a/src/npair_half_size_bin_newton.cpp +++ b/src/npair_half_size_bin_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h index 65bbf1b5bf..de11284a8a 100644 --- a/src/npair_half_size_bin_newton.h +++ b/src/npair_half_size_bin_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp index 15728a596a..47bb9d01e1 100644 --- a/src/npair_half_size_bin_newton_tri.cpp +++ b/src/npair_half_size_bin_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h index 86e100406a..ad35b7ac36 100644 --- a/src/npair_half_size_bin_newton_tri.h +++ b/src/npair_half_size_bin_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp index ecb70cd6c4..0c22a49ed0 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/src/npair_half_size_multi_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h index 06347bf462..89ca0eae4e 100644 --- a/src/npair_half_size_multi_newtoff.h +++ b/src/npair_half_size_multi_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp index ee100596bc..ff9df7e2cf 100644 --- a/src/npair_half_size_multi_newton.cpp +++ b/src/npair_half_size_multi_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h index dc9f3ebdbf..2f892e37ee 100644 --- a/src/npair_half_size_multi_newton.h +++ b/src/npair_half_size_multi_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp index 9a170948b9..5d8a0f05ef 100644 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/src/npair_half_size_multi_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h index 7d9c24d604..70563147dc 100644 --- a/src/npair_half_size_multi_newton_tri.h +++ b/src/npair_half_size_multi_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newtoff.cpp b/src/npair_half_size_multi_old_newtoff.cpp index 4f8e4a8078..158ddc0f10 100644 --- a/src/npair_half_size_multi_old_newtoff.cpp +++ b/src/npair_half_size_multi_old_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newtoff.h b/src/npair_half_size_multi_old_newtoff.h index eaaa3f6cba..051d5d47de 100644 --- a/src/npair_half_size_multi_old_newtoff.h +++ b/src/npair_half_size_multi_old_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newton.cpp b/src/npair_half_size_multi_old_newton.cpp index 753c8c7d44..cbb75f568d 100644 --- a/src/npair_half_size_multi_old_newton.cpp +++ b/src/npair_half_size_multi_old_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newton.h b/src/npair_half_size_multi_old_newton.h index 408b4bdb69..082e752e80 100644 --- a/src/npair_half_size_multi_old_newton.h +++ b/src/npair_half_size_multi_old_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newton_tri.cpp b/src/npair_half_size_multi_old_newton_tri.cpp index ee7a11a36e..ea3f271956 100644 --- a/src/npair_half_size_multi_old_newton_tri.cpp +++ b/src/npair_half_size_multi_old_newton_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_multi_old_newton_tri.h b/src/npair_half_size_multi_old_newton_tri.h index 828c2ab7f1..354832e07d 100644 --- a/src/npair_half_size_multi_old_newton_tri.h +++ b/src/npair_half_size_multi_old_newton_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index 9ace347901..f34c9e6323 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h index d0777b16c9..d84d7d62dd 100644 --- a/src/npair_half_size_nsq_newtoff.h +++ b/src/npair_half_size_nsq_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp index 05409a0bab..8b596e6968 100644 --- a/src/npair_half_size_nsq_newton.cpp +++ b/src/npair_half_size_nsq_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h index 0f058cecb5..d55785bd72 100644 --- a/src/npair_half_size_nsq_newton.h +++ b/src/npair_half_size_nsq_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp index 57c121b933..a5f0e1624a 100644 --- a/src/npair_halffull_newtoff.cpp +++ b/src/npair_halffull_newtoff.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index 3254006e2f..d2b42f2370 100644 --- a/src/npair_halffull_newtoff.h +++ b/src/npair_halffull_newtoff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp index af1f1d7304..8ed392da2f 100644 --- a/src/npair_halffull_newtoff_trim.cpp +++ b/src/npair_halffull_newtoff_trim.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newtoff_trim.h b/src/npair_halffull_newtoff_trim.h index a5e39e4800..0fe730f9c1 100644 --- a/src/npair_halffull_newtoff_trim.h +++ b/src/npair_halffull_newtoff_trim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp index d9ba02d5b0..3232b79db1 100644 --- a/src/npair_halffull_newton.cpp +++ b/src/npair_halffull_newton.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index 736985466a..3a9462f8b4 100644 --- a/src/npair_halffull_newton.h +++ b/src/npair_halffull_newton.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newton_trim.cpp b/src/npair_halffull_newton_trim.cpp index 26e46a0525..d52806bdfa 100644 --- a/src/npair_halffull_newton_trim.cpp +++ b/src/npair_halffull_newton_trim.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_halffull_newton_trim.h b/src/npair_halffull_newton_trim.h index 344ed618a8..aad3edcbfb 100644 --- a/src/npair_halffull_newton_trim.h +++ b/src/npair_halffull_newton_trim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 4ef0573dbb..b901611518 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip.h b/src/npair_skip.h index 03e912fcc4..4e85174730 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 373fe3f8db..022c0d5f60 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index 4d03f33462..822fcc290b 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp index b0134fd82c..22883b4e60 100644 --- a/src/npair_skip_size.cpp +++ b/src/npair_skip_size.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index 8cc993e2f3..9c2f23447b 100644 --- a/src/npair_skip_size.h +++ b/src/npair_skip_size.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index e48ca345ff..00538b68c1 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index ee491700c2..faed76f6c3 100644 --- a/src/npair_skip_size_off2on.h +++ b/src/npair_skip_size_off2on.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index 1e4b4ac78d..eecf293755 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index 7e73b06892..48eccf7faf 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/src/npair_skip_size_off2on_oneside.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp index 82078ff1be..14974d72ab 100644 --- a/src/npair_trim.cpp +++ b/src/npair_trim.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Trimright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/npair_trim.h b/src/npair_trim.h index d8510051c8..2a7c9285e0 100644 --- a/src/npair_trim.h +++ b/src/npair_trim.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Trimright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil.cpp b/src/nstencil.cpp index 944c94f983..e89f014f29 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil.h b/src/nstencil.h index ac48eb6316..6ae7f05dfb 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp index 5c79f3ae8a..cbcdc6e797 100644 --- a/src/nstencil_full_bin_2d.cpp +++ b/src/nstencil_full_bin_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h index d30dfac59f..c3cdbb3b9b 100644 --- a/src/nstencil_full_bin_2d.h +++ b/src/nstencil_full_bin_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp index 837bf109f2..e305abc764 100644 --- a/src/nstencil_full_bin_3d.cpp +++ b/src/nstencil_full_bin_3d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h index 1939bef184..73da08b840 100644 --- a/src/nstencil_full_bin_3d.h +++ b/src/nstencil_full_bin_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp index 32c4440647..0429624cb1 100644 --- a/src/nstencil_full_ghost_bin_2d.cpp +++ b/src/nstencil_full_ghost_bin_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h index 558d4af0ef..2907880c92 100644 --- a/src/nstencil_full_ghost_bin_2d.h +++ b/src/nstencil_full_ghost_bin_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp index 3d43e35e04..866f391b90 100644 --- a/src/nstencil_full_ghost_bin_3d.cpp +++ b/src/nstencil_full_ghost_bin_3d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h index 7a3479747b..5fea44f48e 100644 --- a/src/nstencil_full_ghost_bin_3d.h +++ b/src/nstencil_full_ghost_bin_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp index d6e5fd2a9d..b49e245d25 100644 --- a/src/nstencil_full_multi_2d.cpp +++ b/src/nstencil_full_multi_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h index 0ba95c9b02..6b9c98bd89 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_full_multi_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp index d48cf0c8d7..107e3e6d13 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h index 4517ed72cb..e4d4691139 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_full_multi_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_old_2d.cpp b/src/nstencil_full_multi_old_2d.cpp index 3747e99699..80d7275279 100644 --- a/src/nstencil_full_multi_old_2d.cpp +++ b/src/nstencil_full_multi_old_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_old_2d.h b/src/nstencil_full_multi_old_2d.h index ae5967fb9f..713a88d549 100644 --- a/src/nstencil_full_multi_old_2d.h +++ b/src/nstencil_full_multi_old_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_old_3d.cpp b/src/nstencil_full_multi_old_3d.cpp index 04f10c5362..c733bc8e88 100644 --- a/src/nstencil_full_multi_old_3d.cpp +++ b/src/nstencil_full_multi_old_3d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_full_multi_old_3d.h b/src/nstencil_full_multi_old_3d.h index 2dcdcdf9f5..9ebaed6154 100644 --- a/src/nstencil_full_multi_old_3d.h +++ b/src/nstencil_full_multi_old_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_2d.cpp b/src/nstencil_half_bin_2d.cpp index b1ad0237a7..c65095a3b0 100644 --- a/src/nstencil_half_bin_2d.cpp +++ b/src/nstencil_half_bin_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_2d.h b/src/nstencil_half_bin_2d.h index 4ad4d356a2..506136b41d 100644 --- a/src/nstencil_half_bin_2d.h +++ b/src/nstencil_half_bin_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_2d_tri.cpp b/src/nstencil_half_bin_2d_tri.cpp index 7b7ce962a2..06831730fd 100644 --- a/src/nstencil_half_bin_2d_tri.cpp +++ b/src/nstencil_half_bin_2d_tri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_2d_tri.h b/src/nstencil_half_bin_2d_tri.h index 844f8100a9..2873b7d92f 100644 --- a/src/nstencil_half_bin_2d_tri.h +++ b/src/nstencil_half_bin_2d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_3d.cpp b/src/nstencil_half_bin_3d.cpp index 736bf151ee..90d8e45053 100644 --- a/src/nstencil_half_bin_3d.cpp +++ b/src/nstencil_half_bin_3d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_3d.h b/src/nstencil_half_bin_3d.h index 0347e203b6..2b612a4a0a 100644 --- a/src/nstencil_half_bin_3d.h +++ b/src/nstencil_half_bin_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_3d_tri.cpp b/src/nstencil_half_bin_3d_tri.cpp index a5376d0208..d066a24ee6 100644 --- a/src/nstencil_half_bin_3d_tri.cpp +++ b/src/nstencil_half_bin_3d_tri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_bin_3d_tri.h b/src/nstencil_half_bin_3d_tri.h index 2b0e3c9e10..ad24ab0a06 100644 --- a/src/nstencil_half_bin_3d_tri.h +++ b/src/nstencil_half_bin_3d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_2d.cpp index 81713e183d..e8e452d8fc 100644 --- a/src/nstencil_half_multi_2d.cpp +++ b/src/nstencil_half_multi_2d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_2d.h b/src/nstencil_half_multi_2d.h index 11447c8952..a87f517b5b 100644 --- a/src/nstencil_half_multi_2d.h +++ b/src/nstencil_half_multi_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp index d53c503fad..9a63331f18 100644 --- a/src/nstencil_half_multi_2d_tri.cpp +++ b/src/nstencil_half_multi_2d_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_2d_tri.h index 4e93e940a0..6067afbb50 100644 --- a/src/nstencil_half_multi_2d_tri.h +++ b/src/nstencil_half_multi_2d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_3d.cpp index ca4b4c4111..446f740617 100644 --- a/src/nstencil_half_multi_3d.cpp +++ b/src/nstencil_half_multi_3d.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_3d.h b/src/nstencil_half_multi_3d.h index 30c197e9e4..c9281cab19 100644 --- a/src/nstencil_half_multi_3d.h +++ b/src/nstencil_half_multi_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp index 60df9199a2..4298353a86 100644 --- a/src/nstencil_half_multi_3d_tri.cpp +++ b/src/nstencil_half_multi_3d_tri.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h index 914be51825..9a55c10f1d 100644 --- a/src/nstencil_half_multi_3d_tri.h +++ b/src/nstencil_half_multi_3d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_2d.cpp b/src/nstencil_half_multi_old_2d.cpp index b4869b37f4..6bf9e5c5b1 100644 --- a/src/nstencil_half_multi_old_2d.cpp +++ b/src/nstencil_half_multi_old_2d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_2d.h b/src/nstencil_half_multi_old_2d.h index 13f5579a7d..a3825bcb71 100644 --- a/src/nstencil_half_multi_old_2d.h +++ b/src/nstencil_half_multi_old_2d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_2d_tri.cpp b/src/nstencil_half_multi_old_2d_tri.cpp index e6cf2d311e..1438aef843 100644 --- a/src/nstencil_half_multi_old_2d_tri.cpp +++ b/src/nstencil_half_multi_old_2d_tri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_2d_tri.h b/src/nstencil_half_multi_old_2d_tri.h index 9701cbf449..a65eb21ff7 100644 --- a/src/nstencil_half_multi_old_2d_tri.h +++ b/src/nstencil_half_multi_old_2d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_3d.cpp b/src/nstencil_half_multi_old_3d.cpp index ada8c66610..99e72610f0 100644 --- a/src/nstencil_half_multi_old_3d.cpp +++ b/src/nstencil_half_multi_old_3d.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_3d.h b/src/nstencil_half_multi_old_3d.h index e47239ec4a..3b93d3cd6c 100644 --- a/src/nstencil_half_multi_old_3d.h +++ b/src/nstencil_half_multi_old_3d.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_3d_tri.cpp b/src/nstencil_half_multi_old_3d_tri.cpp index c58fe509ef..836eee6039 100644 --- a/src/nstencil_half_multi_old_3d_tri.cpp +++ b/src/nstencil_half_multi_old_3d_tri.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/nstencil_half_multi_old_3d_tri.h b/src/nstencil_half_multi_old_3d_tri.h index 53889e1392..89fc167959 100644 --- a/src/nstencil_half_multi_old_3d_tri.h +++ b/src/nstencil_half_multi_old_3d_tri.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo.cpp b/src/ntopo.cpp index f1cd547e44..6f96587f08 100644 --- a/src/ntopo.cpp +++ b/src/ntopo.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo.h b/src/ntopo.h index e03cf809a9..cf81738251 100644 --- a/src/ntopo.h +++ b/src/ntopo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp index 915cbb5cb3..a4b7ffd973 100644 --- a/src/ntopo_angle_all.cpp +++ b/src/ntopo_angle_all.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index 3c81d6907a..28c2a74cd6 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp index 5a09d15909..4b59dce86f 100644 --- a/src/ntopo_angle_partial.cpp +++ b/src/ntopo_angle_partial.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index 94d5ac09b1..8153fafa81 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp index ff0b499c9e..4ef188a2fc 100644 --- a/src/ntopo_angle_template.cpp +++ b/src/ntopo_angle_template.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index 60bb6d3109..777a2cfd9e 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp index b3cd3011a5..c52309f8cf 100644 --- a/src/ntopo_bond_all.cpp +++ b/src/ntopo_bond_all.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index 52a64da8b3..d8937bce01 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp index de6d0bf151..e020137f90 100644 --- a/src/ntopo_bond_partial.cpp +++ b/src/ntopo_bond_partial.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index f035143a2a..efe7009481 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp index e2cb4d87c5..263feb2a1d 100644 --- a/src/ntopo_bond_template.cpp +++ b/src/ntopo_bond_template.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index 6be277cbbc..3c3832818a 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp index e378e82d45..a281ac97df 100644 --- a/src/ntopo_dihedral_all.cpp +++ b/src/ntopo_dihedral_all.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index 420c3962b4..2416a0d638 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp index c8c94b45e5..04280c412e 100644 --- a/src/ntopo_dihedral_partial.cpp +++ b/src/ntopo_dihedral_partial.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index b0b540a86e..768d279dd7 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp index f7f7d7594a..5c92ae6bed 100644 --- a/src/ntopo_dihedral_template.cpp +++ b/src/ntopo_dihedral_template.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index 484635e6b7..003efebaad 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp index ec9aab9827..13229bd179 100644 --- a/src/ntopo_improper_all.cpp +++ b/src/ntopo_improper_all.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index dd4ba81587..5d4d1d3aa5 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp index be7f2531da..17dc507ccc 100644 --- a/src/ntopo_improper_partial.cpp +++ b/src/ntopo_improper_partial.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index e4e181d09f..fcf87643d7 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp index c714d6fef8..9be6cd1813 100644 --- a/src/ntopo_improper_template.cpp +++ b/src/ntopo_improper_template.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index 1bdc0fe572..fe5bfeb512 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/omp_compat.h b/src/omp_compat.h index f7c33cedb6..1d35ee34e5 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2020) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/output.cpp b/src/output.cpp index 9442311724..1036ff26e5 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/output.h b/src/output.h index adbfd1b165..32f3a0a48a 100644 --- a/src/output.h +++ b/src/output.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pack.h b/src/pack.h index a3a4ddd90a..58284f83fa 100644 --- a/src/pack.h +++ b/src/pack.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair.cpp b/src/pair.cpp index c5aed7ee65..dad914e012 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair.h b/src/pair.h index f7a045dfc2..73fa7e4d29 100644 --- a/src/pair.h +++ b/src/pair.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_born.cpp b/src/pair_born.cpp index dd2292a4e7..7a76e5f547 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_born.h b/src/pair_born.h index 0c6bbb88d4..acfa3ccfc9 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 8c6a4afd19..dcd4e5f079 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_buck.h b/src/pair_buck.h index 1df96e09e2..1fdaf1a0e5 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 7926b01c91..4f85ccd430 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index 9460e89df7..b5f19def38 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index daca6374c5..9246e535fe 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 2eb08e73b2..dc3a3df64f 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 4320233569..0f375f6e00 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index f045849503..0f28efb46a 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 9617cc1331..8e42cdadee 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index 8b562ecf02..7a1cfa10a1 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 3d8ade8110..2bd3094a7c 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index 97fe0be429..afe3c0e1ef 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index cafb0ce7c0..eeb36d2171 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 2af100ee74..3f6e72ab0f 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index a4a7528d14..8dbdfa2318 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 37b79e5917..d3a7693f9b 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index e93473e3c9..12c84c3a71 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 8debcb2056..ea0babbde5 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 5c20bff5e2..7cfc4a4c48 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 14d8ede71f..64fd938822 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 73d46b26ce..fae308c57f 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index 3ab865650f..94480d9a4b 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 264a31b2c6..bc5f5ed93e 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index 7ad725845a..b4e1bfb5c9 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 9276e0804e..ea2801abb3 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 84c1aafdd2..8a8ed1838b 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 64c5339950..2332d7fa6c 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_morse.h b/src/pair_morse.h index 9a818c7d4e..43fece47bb 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 5802cfaf19..66c4c1f9cd 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_soft.h b/src/pair_soft.h index 08ace01cbc..8fd1654609 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 11bd986822..e8a7530d6b 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_table.h b/src/pair_table.h index 529a4a93e2..36c8d04b1f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index e1190b614f..55a686e5f0 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index 64c7166331..5a2e282ef1 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp index 292b3e8ad0..bbbeea18d7 100644 --- a/src/pair_zbl.cpp +++ b/src/pair_zbl.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_zbl.h b/src/pair_zbl.h index f51e6ba93b..e0409c687b 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_zbl_const.h b/src/pair_zbl_const.h index 325c30034f..61f05174be 100644 --- a/src/pair_zbl_const.h +++ b/src/pair_zbl_const.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index b554f78b7f..3e4785b2fb 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pair_zero.h b/src/pair_zero.h index 06d7b2ab72..e70ece0190 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/platform.cpp b/src/platform.cpp index 667481b94d..2d9c3aa6a8 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -229,6 +229,8 @@ std::string platform::os_info() buf = "Windows 10 21H1"; } else if (build == "19044") { buf = "Windows 10 21H2"; + } else if (build == "19045") { + buf = "Windows 10 22H2"; } else if (build == "20348") { buf = "Windows Server 2022"; } else if (build == "22000") { diff --git a/src/platform.h b/src/platform.h index 82835fb4dc..7a8dcea24e 100644 --- a/src/platform.h +++ b/src/platform.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/pointers.h b/src/pointers.h index 5f82872514..494daa8ffb 100644 --- a/src/pointers.h +++ b/src/pointers.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 8d190efdef..2c0b9a6a55 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h index 466419b676..c07b4b83f6 100644 --- a/src/potential_file_reader.h +++ b/src/potential_file_reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/procmap.cpp b/src/procmap.cpp index 801a18c7a5..6fcea50315 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/procmap.h b/src/procmap.h index df8b9431d3..06867837c6 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/random_mars.cpp b/src/random_mars.cpp index a0eb24eed3..fc5418146a 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/random_mars.h b/src/random_mars.h index 91fad5a2f3..0b89c18c72 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/random_park.cpp b/src/random_park.cpp index 34f8396e44..f11515ff8c 100644 --- a/src/random_park.cpp +++ b/src/random_park.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/random_park.h b/src/random_park.h index 0abe2e4fd3..fa703e035e 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/rcb.cpp b/src/rcb.cpp index ef326793cc..85a7c72f74 100644 --- a/src/rcb.cpp +++ b/src/rcb.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/rcb.h b/src/rcb.h index e6f187799a..34a33f6b52 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_data.cpp b/src/read_data.cpp index 63d291a5dc..ee6399a2d3 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_data.h b/src/read_data.h index aef35f99a1..c630c027bc 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_dump.cpp b/src/read_dump.cpp index aa9ec0bbf0..71ea0288e5 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_dump.h b/src/read_dump.h index 506cd197c1..f9a9f0ba57 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 98f594ac5c..35d4629291 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/read_restart.h b/src/read_restart.h index 65459fc0cb..573f49016a 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader.cpp b/src/reader.cpp index 025445ca24..3caafc62f4 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader.h b/src/reader.h index 753b6956f7..e8483b76cd 100644 --- a/src/reader.h +++ b/src/reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 911de417eb..e2bc74d64a 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader_native.h b/src/reader_native.h index df8eede311..55a434ed14 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 7add54fdb9..c11ec3a1a9 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 5f943413b8..372c41baad 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region.cpp b/src/region.cpp index 1f328df155..abddfa4b83 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region.h b/src/region.h index b74d839049..f273485dce 100644 --- a/src/region.h +++ b/src/region.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_block.cpp b/src/region_block.cpp index 76c27fbd55..42c1269f9b 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_block.h b/src/region_block.h index c342bebc3d..a1078176e1 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_cone.cpp b/src/region_cone.cpp index 84da1bae56..e71a6a72a3 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_cone.h b/src/region_cone.h index 7b1a1f7078..25fdcc9713 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 0f7df1e3af..259b855a66 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_cylinder.h b/src/region_cylinder.h index f9f1e3d4a5..816cbda3de 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp index bc59d77259..00142b13ed 100644 --- a/src/region_deprecated.cpp +++ b/src/region_deprecated.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_deprecated.h b/src/region_deprecated.h index d2ef9cd1b7..218de907ea 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index ee622aad85..a84bb61242 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_ellipsoid.h b/src/region_ellipsoid.h index 0b63e66133..033d30234f 100644 --- a/src/region_ellipsoid.h +++ b/src/region_ellipsoid.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index 50c5f9fc68..b41f2a2ead 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_intersect.h b/src/region_intersect.h index b4084db633..57582ceabc 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_plane.cpp b/src/region_plane.cpp index a5163796d0..06e7c467d7 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_plane.h b/src/region_plane.h index a1f19d151d..2025586a7c 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_prism.cpp b/src/region_prism.cpp index f83da54e34..7c06c0aa7d 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_prism.h b/src/region_prism.h index 8b92425c86..fd1e8b17b0 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index bbe8400f90..03eb762266 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_sphere.h b/src/region_sphere.h index 09f5df386b..f0e0bd195c 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_union.cpp b/src/region_union.cpp index c14a9ef714..9d79b139f5 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/region_union.h b/src/region_union.h index 641eac09d4..970ba45132 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/replicate.cpp b/src/replicate.cpp index 80edd7bcbc..eb7047e777 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -47,8 +47,6 @@ void Replicate::command(int narg, char **arg) int me = comm->me; int nprocs = comm->nprocs; - if (me == 0) utils::logmesg(lmp,"Replicating atoms ...\n"); - // nrep = total # of replications int nx = utils::inumeric(FLERR,arg[0],false,lmp); @@ -56,6 +54,10 @@ void Replicate::command(int narg, char **arg) int nz = utils::inumeric(FLERR,arg[2],false,lmp); int nrep = nx*ny*nz; + if (me == 0) + utils::logmesg(lmp, "Replication is creating a {}x{}x{} = {} times larger system...\n", + nx, ny, nz, nrep); + int bbox_flag = 0; if (narg == 4) if (strcmp(arg[3],"bbox") == 0) bbox_flag = 1; diff --git a/src/replicate.h b/src/replicate.h index d120b18b98..8d71ba6584 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/rerun.cpp b/src/rerun.cpp index f0048a3ce2..50088a9c2c 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/rerun.h b/src/rerun.h index d6707078e8..d5f34a3daf 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reset_atom_ids.cpp b/src/reset_atom_ids.cpp index 5a6e5170bd..1faa9a8e7d 100644 --- a/src/reset_atom_ids.cpp +++ b/src/reset_atom_ids.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index 6ba833e7a6..0da02a0ffc 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp index 30a817433e..0a0f9dfa1a 100644 --- a/src/reset_mol_ids.cpp +++ b/src/reset_mol_ids.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index fb0d507931..c25cb96726 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/respa.cpp b/src/respa.cpp index 650b04e6d6..3e90a8baf9 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/respa.h b/src/respa.h index 68df9c179b..a0d16c451a 100644 --- a/src/respa.h +++ b/src/respa.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/run.cpp b/src/run.cpp index 3a9a4dc32e..516bce5d0b 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/run.h b/src/run.h index 48b99b226f..a4be485395 100644 --- a/src/run.h +++ b/src/run.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/set.cpp b/src/set.cpp index 0131b1e16c..67ae59cd30 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/set.h b/src/set.h index fee69a3c86..b00dfb9854 100644 --- a/src/set.h +++ b/src/set.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/special.cpp b/src/special.cpp index 76091d10af..a210b6a82a 100644 --- a/src/special.cpp +++ b/src/special.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/special.h b/src/special.h index 49be187ec4..8b813f2a02 100644 --- a/src/special.h +++ b/src/special.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/suffix.h b/src/suffix.h index eaed5ffd4d..8df694157f 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp index c3ff91d6a8..ab36036d6c 100644 --- a/src/table_file_reader.cpp +++ b/src/table_file_reader.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/table_file_reader.h b/src/table_file_reader.h index 51e10189ee..6ebb70dc19 100644 --- a/src/table_file_reader.h +++ b/src/table_file_reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/tabular_function.cpp b/src/tabular_function.cpp index 07df49729a..69265a61fd 100644 --- a/src/tabular_function.cpp +++ b/src/tabular_function.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/tabular_function.h b/src/tabular_function.h index 734424a8e6..05f75a31e4 100644 --- a/src/tabular_function.h +++ b/src/tabular_function.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 26124fb924..46a5fd33a9 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/text_file_reader.h b/src/text_file_reader.h index e96387d423..a725a6f81b 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/thermo.cpp b/src/thermo.cpp index 518deab618..8dccceae8d 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -678,6 +678,19 @@ void Thermo::modify_params(int narg, char **arg) format_int_user.replace(found, 1, std::string(BIGINT_FORMAT).substr(1)); } else if (strcmp(arg[iarg + 1], "float") == 0) { format_float_user = arg[iarg + 2]; + } else if (utils::strmatch(arg[iarg + 1], "^\\d*\\*\\d*$")) { + // handles cases such as 2*6; currently doesn't allow negatives + int nlo, nhi; + utils::bounds(FLERR, arg[iarg + 1], 1, nfield_initial, nlo, nhi, error); + int icol = -1; + for (int i = nlo - 1; i < nhi; i++) { + if (i < 0) icol = nfield_initial + i + 1; // doesn't happen currently + else icol = i; + if (icol < 0 || (icol >= nfield_initial)) + error->all(FLERR, "Invalid thermo_modify format argument: {}", + arg[iarg + 1]); + format_column_user[icol] = arg[iarg + 2]; + } } else { int icol = -1; if (utils::is_integer(arg[iarg + 1])) { @@ -691,7 +704,7 @@ void Thermo::modify_params(int narg, char **arg) icol = -1; } } - if (icol < 0 || icol >= nfield_initial + 1) + if ((icol < 0) || (icol >= nfield_initial)) error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]); format_column_user[icol] = arg[iarg + 2]; } diff --git a/src/thermo.h b/src/thermo.h index 903a103c52..eaec3eb9f8 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/timer.cpp b/src/timer.cpp index 785d345512..23f060491e 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/timer.h b/src/timer.h index a4b48716d5..5c100db1c0 100644 --- a/src/timer.h +++ b/src/timer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 89c5b99dfb..00f0b0b761 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/tokenizer.h b/src/tokenizer.h index b267e89b23..b5d9abf1f7 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/universe.cpp b/src/universe.cpp index bd06300d12..e743816d92 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/universe.h b/src/universe.h index faca04b398..8fd289ef65 100644 --- a/src/universe.h +++ b/src/universe.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/update.cpp b/src/update.cpp index 8b8dd3d49b..a7c06a1429 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -346,8 +346,10 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) estyle += "/"; if (sflag == 1) estyle += lmp->suffix; - else + else if (sflag == 2) estyle += lmp->suffix2; + else if ((sflag == 3) && lmp->non_pair_suffix()) + estyle += lmp->non_pair_suffix(); } integrate_style = utils::strdup(estyle); } @@ -359,9 +361,9 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) void Update::new_integrate(char *style, int narg, char **arg, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + std::string("/") + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + std::string("/") + lmp->non_pair_suffix(); if (integrate_map->find(estyle) != integrate_map->end()) { IntegrateCreator &integrate_creator = (*integrate_map)[estyle]; integrate = integrate_creator(lmp, narg, arg); @@ -407,8 +409,10 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) estyle += "/"; if (sflag == 1) estyle += lmp->suffix; - else + else if (sflag == 2) estyle += lmp->suffix2; + else if ((sflag == 3) && lmp->non_pair_suffix()) + estyle += lmp->non_pair_suffix(); } minimize_style = utils::strdup(estyle); } @@ -420,9 +424,9 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) { - if (lmp->suffix) { - sflag = 1; - std::string estyle = style + std::string("/") + lmp->suffix; + if (lmp->non_pair_suffix()) { + sflag = 1 + 2*lmp->pair_only_flag; + std::string estyle = style + std::string("/") + lmp->non_pair_suffix(); if (minimize_map->find(estyle) != minimize_map->end()) { MinimizeCreator &minimize_creator = (*minimize_map)[estyle]; minimize = minimize_creator(lmp); diff --git a/src/update.h b/src/update.h index b88e70134c..7ed61ba296 100644 --- a/src/update.h +++ b/src/update.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/utils.cpp b/src/utils.cpp index 14a73f4ab4..c4d60a799b 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/utils.h b/src/utils.h index 8acf866df9..8bf2c542ee 100644 --- a/src/utils.h +++ b/src/utils.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/variable.cpp b/src/variable.cpp index e38dd4cd29..819f130a02 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -832,6 +832,18 @@ void Variable::set_arrays(int /*i*/) reader[i]->fixstore->vstore[i] = 0.0; } +/* ---------------------------------------------------------------------- + delete all atomfile style variables. + must scan list in reverse since remove() will compact list. + called from LAMMPS::destroy() +------------------------------------------------------------------------- */ + +void Variable::purge_atomfile() +{ + for (int i = nvar-1; i >= 0; --i) + if (style[i] == ATOMFILE) remove(i); +} + /* ---------------------------------------------------------------------- called by python command in input script simply pass input script line args to Python class diff --git a/src/variable.h b/src/variable.h index 1e05fd3904..6326c5cc78 100644 --- a/src/variable.h +++ b/src/variable.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -34,6 +34,7 @@ class Variable : protected Pointers { int find(const char *); void set_arrays(int); void python_command(int, char **); + void purge_atomfile(); int equalstyle(int); int atomstyle(int); diff --git a/src/velocity.cpp b/src/velocity.cpp index e11317dd09..421c494553 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/velocity.h b/src/velocity.h index 669a0f947f..a2d42aef50 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/verlet.cpp b/src/verlet.cpp index 15e1ab0800..0222a0d2a0 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/verlet.h b/src/verlet.h index 98770f33f1..88bfd2fd58 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/version.h b/src/version.h index 8f9e5a3941..38f907e4ba 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "15 Sep 2022" +#define LAMMPS_VERSION "3 Nov 2022" diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index 9dfdeb5141..11987d4b37 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_coeff.h b/src/write_coeff.h index 55c88c8149..5c1414c8ed 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_data.cpp b/src/write_data.cpp index 2bc3a21627..8410fa7e81 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_data.h b/src/write_data.h index 74466dae05..f0df9b0c5f 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_dump.cpp b/src/write_dump.cpp index a7f143aa43..89dd48e0ba 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_dump.h b/src/write_dump.h index f8bbfefd13..a52da0d6ec 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 511df4c58f..7c5e0dc594 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/write_restart.h b/src/write_restart.h index e1146653a5..4209476547 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp index b675fb5b5d..b77614a8fc 100644 --- a/tools/binary2txt.cpp +++ b/tools/binary2txt.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/coding_standard/homepage.py b/tools/coding_standard/homepage.py index 8d3f158a24..8cfc5192b9 100644 --- a/tools/coding_standard/homepage.py +++ b/tools/coding_standard/homepage.py @@ -24,9 +24,15 @@ include: - cmake/** - doc - doc/src/** - - python + - fortran + - lib/** + - python/** - src/** - - tools/coding_standard + - tools/** + - unittest/** + - examples/COUPLE/** + - examples/plugins/** + - examples/PACKAGES/** patterns: - "*.c" - "*.cmake" @@ -36,13 +42,26 @@ patterns: - "*.py" - "*.rst" - "*.sh" + - "*.f90" - ".gitignore" - "README" - "requirements.txt" """ def check_homepage(f): - pattern = re.compile(r'.*lammps.sandia.gov.*') # lgtm [py/incomplete-hostname-regexp] + pattern = re.compile(r'.*(lammps.sandia.gov|www.cs.sandia.gov).*') # lgtm [py/incomplete-hostname-regexp] + lineno = 1 + errors = set() + + for line in f: + if pattern.match(line): + errors.add(lineno) + lineno += 1 + + return errors + +def check_email(f): + pattern = re.compile(r'.*sjplimp@sandia.gov.*') # lgtm [py/incomplete-hostname-regexp] lineno = 1 errors = set() @@ -54,9 +73,10 @@ def check_homepage(f): return errors def check_file(path): - if path.find('homepage.py') >= 0: return { 'homepage_errors' : '' } + if path.find('homepage.py') >= 0: return { 'homepage_errors' : '', 'email_errors' : '' } encoding = 'UTF-8' homepage_errors = set() + email_errors = set() try: with open(path, 'r') as f: homepage_errors = check_homepage(f) @@ -67,9 +87,20 @@ def check_file(path): homepage_errors = check_homepage(f) except Exception: encoding = 'unknown' + try: + with open(path, 'r') as f: + email_errors = check_email(f) + except UnicodeDecodeError: + encoding = 'ISO-8859-1' + try: + with open(path, 'r', encoding=encoding) as f: + email_errors = check_email(f) + except Exception: + encoding = 'unknown' return { 'homepage_errors': homepage_errors, + 'email_errors': email_errors, 'encoding': encoding } @@ -84,6 +115,9 @@ def fix_file(path, check_result): newline = newline.replace("http://lammps.sandia.gov,","https://www.lammps.org/") newline = newline.replace("lammps.sandia.gov","www.lammps.org") newline = newline.replace("http://www.lammps.org","https://www.lammps.org") + newline = newline.replace("www.cs.sandia.gov/~sjplimp/lammps.html","https://www.lammps.org") + newline = newline.replace("Steve Plimpton, sjplimp@sandia.gov","LAMMPS Development team: developers@lammps.org") + newline = newline.replace("Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories","LAMMPS Development team: developers@lammps.org") print(newline, end='', file=out) shutil.copymode(path, newfile) shutil.move(newfile, path) @@ -104,13 +138,16 @@ def check_folder(directory, config, fix=False, verbose=False): print("Checking file:", path) result = check_file(path) - has_resolvable_errors = False for lineno in result['homepage_errors']: print("[Error] Incorrect LAMMPS homepage @ {}:{}".format(path, lineno)) has_resolvable_errors = True + for lineno in result['email_errors']: + print("[Error] Incorrect Developer email @ {}:{}".format(path, lineno)) + has_resolvable_errors = True + if has_resolvable_errors: if fix: print("Applying automatic fixes to file:", path) diff --git a/tools/eff/restart2data-pEFF.cpp b/tools/eff/restart2data-pEFF.cpp index db827b52a6..cdab025a59 100644 --- a/tools/eff/restart2data-pEFF.cpp +++ b/tools/eff/restart2data-pEFF.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + LAMMPS development team: developers@lammps.org, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/mesont/dump2vtk.cpp b/tools/mesont/dump2vtk.cpp index e2b16178b8..7b9984015d 100644 --- a/tools/mesont/dump2vtk.cpp +++ b/tools/mesont/dump2vtk.cpp @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/README b/tools/python/README index 433b86b315..6840d5bae6 100644 --- a/tools/python/README +++ b/tools/python/README @@ -3,8 +3,7 @@ post-processing tasks. If you have suggestions or contributions for additional scripts or functionality that could be added, built on the Pizza.py modules (as -explained below), send email to Steve Plimpton (sjplimp at -sandia.gov). +explained below), send email to Steve Plimpton (sjplimp at gmail.com) log2txt.py convert thermo info in a LAMMPS log file to columns of numbers logplot.py plot 2 columns of thermo info from a LAMMPS log file diff --git a/tools/python/dump2cfg.py b/tools/python/dump2cfg.py index 8966f6a046..7d7ea5bab0 100755 --- a/tools/python/dump2cfg.py +++ b/tools/python/dump2cfg.py @@ -7,7 +7,7 @@ # Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z # (usually 1,2,3,4,5) # cfgfile = new CFG file -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/dump2pdb.py b/tools/python/dump2pdb.py index ff228ae93b..f9f606477d 100755 --- a/tools/python/dump2pdb.py +++ b/tools/python/dump2pdb.py @@ -9,7 +9,7 @@ # pdbfile = new PDB file # template = PDB file to use as template for creating new PDB file # this arg is optional, if not used a generic PDB file is created -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/dump2xyz.py b/tools/python/dump2xyz.py index bf9f1a617f..aa6ab9e9f9 100755 --- a/tools/python/dump2xyz.py +++ b/tools/python/dump2xyz.py @@ -7,7 +7,7 @@ # Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z # (usually 1,2,3,4,5) # xyzfile = new XYZ file -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/dumpsort.py b/tools/python/dumpsort.py index 205d4de13a..040cdbd4a7 100755 --- a/tools/python/dumpsort.py +++ b/tools/python/dumpsort.py @@ -6,7 +6,7 @@ # oldfile = old LAMMPS dump file in native LAMMPS format # N = column # for atom ID (usually 1) # newfile = new sorted LAMMPS dump file -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py index acc9d61b73..5f4aa3908a 100755 --- a/tools/python/log2txt.py +++ b/tools/python/log2txt.py @@ -8,7 +8,7 @@ # data.txt = text file to create # X Y ... = columns to include (optional), X,Y are thermo keywords # if no columns listed, all columns are included -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com from __future__ import print_function diff --git a/tools/python/logplot.py b/tools/python/logplot.py index 858304f289..546bed51fe 100755 --- a/tools/python/logplot.py +++ b/tools/python/logplot.py @@ -6,7 +6,7 @@ # log.lammps = LAMMPS log file # X,Y = plot Y versus X where X,Y are thermo keywords # once plot appears, you are in Python interpreter, type C-D to exit -# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os,code path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/neb_combine.py b/tools/python/neb_combine.py index 92a8b3f6f7..6b0d098e57 100755 --- a/tools/python/neb_combine.py +++ b/tools/python/neb_combine.py @@ -8,6 +8,7 @@ # can be in any order # -b dumpfile = background atoms (optional) # first snapshot in this file used as static non-NEB atoms +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/neb_final.py b/tools/python/neb_final.py index 6ba462df44..7b0cf3bdbb 100755 --- a/tools/python/neb_final.py +++ b/tools/python/neb_final.py @@ -8,6 +8,7 @@ # must be in correct sequence # -b dumpfile = background atoms (optional) # last snapshot in this file used as static non-NEB atoms +# Author: Steve Plimpton (Sandia), sjplimp at gmail.com import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py index dc64ef50ff..ce1ce4f535 100644 --- a/tools/python/pizza/cfg.py +++ b/tools/python/pizza/cfg.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py index 92df8fde6e..3dabc9b1b4 100644 --- a/tools/python/pizza/dump.py +++ b/tools/python/pizza/dump.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py index 004c837f63..0609d1712d 100644 --- a/tools/python/pizza/gnu.py +++ b/tools/python/pizza/gnu.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py index 874b70cca1..d136047091 100644 --- a/tools/python/pizza/log.py +++ b/tools/python/pizza/log.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py index 893d7d8e58..a090bf6899 100644 --- a/tools/python/pizza/pdbfile.py +++ b/tools/python/pizza/pdbfile.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py index 0d96e15096..a6029e9f1b 100644 --- a/tools/python/pizza/xyz.py +++ b/tools/python/pizza/xyz.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/singularity/almalinux9.def b/tools/singularity/almalinux9.def index 3078779957..e16ebbbdb5 100644 --- a/tools/singularity/almalinux9.def +++ b/tools/singularity/almalinux9.def @@ -44,7 +44,7 @@ From: library/almalinux:9 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def index 9e2619e46d..c0fe278e94 100644 --- a/tools/singularity/centos7.def +++ b/tools/singularity/centos7.def @@ -1,5 +1,5 @@ -BootStrap: library -From: centos:7 +BootStrap: docker +From: library/centos:7 %post yum -y install epel-release @@ -37,7 +37,7 @@ From: centos:7 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def index 081bee238c..7cb0c51a9e 100644 --- a/tools/singularity/centos8.def +++ b/tools/singularity/centos8.def @@ -42,7 +42,7 @@ From: centos:8 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/fedora35_mingw.def b/tools/singularity/fedora35_mingw.def index fd026c78d7..2661c77db4 100644 --- a/tools/singularity/fedora35_mingw.def +++ b/tools/singularity/fedora35_mingw.def @@ -49,7 +49,7 @@ From: fedora:35 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/fedora36_mingw.def b/tools/singularity/fedora36_mingw.def index 18acf35d4d..873b646e84 100644 --- a/tools/singularity/fedora36_mingw.def +++ b/tools/singularity/fedora36_mingw.def @@ -49,7 +49,7 @@ From: fedora:36 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def index 8e74a28ddc..0882bfd72b 100644 --- a/tools/singularity/rocky8.def +++ b/tools/singularity/rocky8.def @@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8 # manually install Plumed mkdir plumed cd plumed - version=2.8.0 + version=2.8.1 curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz tar -xzf plumed.tar.gz cd plumed-${version} diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def index 81fd1159dc..4f8dd22c43 100644 --- a/tools/singularity/ubuntu18.04.def +++ b/tools/singularity/ubuntu18.04.def @@ -107,7 +107,7 @@ From: ubuntu:18.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def index 88bed62aae..721591c589 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm.def +++ b/tools/singularity/ubuntu18.04_amd_rocm.def @@ -136,7 +136,7 @@ From: ubuntu:18.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def index f189768be7..d6947bb742 100644 --- a/tools/singularity/ubuntu18.04_gpu.def +++ b/tools/singularity/ubuntu18.04_gpu.def @@ -174,7 +174,7 @@ From: ubuntu:18.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def index 2b75cf09e1..a1df05fe0e 100644 --- a/tools/singularity/ubuntu18.04_intel_opencl.def +++ b/tools/singularity/ubuntu18.04_intel_opencl.def @@ -108,7 +108,7 @@ From: ubuntu:18.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def index bb2535a9c2..7c0819a7ab 100644 --- a/tools/singularity/ubuntu18.04_nvidia.def +++ b/tools/singularity/ubuntu18.04_nvidia.def @@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def index 1d1d695b6b..8b3c92ada0 100644 --- a/tools/singularity/ubuntu20.04.def +++ b/tools/singularity/ubuntu20.04.def @@ -13,6 +13,7 @@ From: ubuntu:20.04 build-essential \ ccache \ clang \ + clang-format \ cmake \ cmake-curses-gui \ curl \ @@ -102,7 +103,7 @@ From: ubuntu:20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def index f53e899d41..3e018363b2 100644 --- a/tools/singularity/ubuntu20.04_amd_rocm.def +++ b/tools/singularity/ubuntu20.04_amd_rocm.def @@ -123,7 +123,7 @@ From: ubuntu:20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def index 5932bb03b5..9c9dea571d 100644 --- a/tools/singularity/ubuntu20.04_gpu.def +++ b/tools/singularity/ubuntu20.04_gpu.def @@ -161,7 +161,7 @@ From: ubuntu:20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def index 9049e87ebc..96769516d4 100644 --- a/tools/singularity/ubuntu20.04_intel_opencl.def +++ b/tools/singularity/ubuntu20.04_intel_opencl.def @@ -101,7 +101,7 @@ From: ubuntu:20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def index 9fb2de768b..654b69f0b9 100644 --- a/tools/singularity/ubuntu20.04_nvidia.def +++ b/tools/singularity/ubuntu20.04_nvidia.def @@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def index 1f6d34f7d9..8b66d8d441 100644 --- a/tools/singularity/ubuntu20.04_oneapi.def +++ b/tools/singularity/ubuntu20.04_oneapi.def @@ -140,7 +140,7 @@ From: ubuntu:20.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def index f20b93c187..a1a2a45b49 100644 --- a/tools/singularity/ubuntu22.04.def +++ b/tools/singularity/ubuntu22.04.def @@ -13,6 +13,7 @@ From: ubuntu:22.04 build-essential \ ccache \ clang \ + clang-format \ cmake \ cmake-curses-gui \ curl \ @@ -102,7 +103,7 @@ From: ubuntu:22.04 # Plumed ########################################################################### - export PLUMED_PKG_VERSION=2.8.0 + export PLUMED_PKG_VERSION=2.8.1 mkdir plumed cd plumed diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp index 976c3ad089..e614cde242 100644 --- a/tools/stl_bin2txt.cpp +++ b/tools/stl_bin2txt.cpp @@ -1,7 +1,7 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ - Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 3c5f43ac2d..d085eb9283 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -24,8 +24,9 @@ /** Data type constants for extracting data from atoms, computes and fixes * - * Must be kept in sync with the equivalent constants in src/library.h, - * python/lammps/constants.py, and fortran/lammps.f90 */ + * Must be kept in sync with the equivalent constants in ``src/library.h``, + * ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``, + * and ``fortran/lammps.f90`` */ enum _LMP_DATATYPE_CONST { LAMMPS_INT = 0, /*!< 32-bit integer (array) */ @@ -39,8 +40,9 @@ enum _LMP_DATATYPE_CONST { /** Style constants for extracting data from computes and fixes. * - * Must be kept in sync with the equivalent constants in src/library.h, - * python/lammps/constants.py, and fortran/lammps.f90 */ + * Must be kept in sync with the equivalent constants in ``src/library.h``, + * ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``, + * and ``fortran/lammps.f90`` */ enum _LMP_STYLE_CONST { LMP_STYLE_GLOBAL = 0, /*!< return global data */ @@ -50,8 +52,9 @@ enum _LMP_STYLE_CONST { /** Type and size constants for extracting data from computes and fixes. * - * Must be kept in sync with the equivalent constants in src/library.h, - * python/lammps/constants.py, and fortran/lammps.f90 */ + * Must be kept in sync with the equivalent constants in ``src/library.h``, + * ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``, + * and ``fortran/lammps.f90`` */ enum _LMP_TYPE_CONST { LMP_TYPE_SCALAR = 0, /*!< return scalar */ @@ -64,8 +67,9 @@ enum _LMP_TYPE_CONST { /** Error codes to select the suitable function in the Error class * - * Must be kept in sync with the equivalent constants in src/library.h, - * python/lammps/constants.py, and fortran/lammps.f90 */ + * Must be kept in sync with the equivalent constants in ``src/library.h``, + * ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``, + * and ``fortran/lammps.f90`` */ enum _LMP_ERROR_CONST { LMP_ERROR_WARNING = 0, /*!< call Error::warning() */ @@ -77,8 +81,9 @@ enum _LMP_ERROR_CONST { /** Variable style constants for extracting data from variables. * - * Must be kept in sync with the equivalent constants in src/library.h, - * python/lammps/constants.py, and fortran/lammps.f90 */ + * Must be kept in sync with the equivalent constants in ``src/library.h``, + * ``python/lammps/constants.py``, ``examples/COUPLE/plugin/liblammpsplugin.h``, + * and ``fortran/lammps.f90`` */ enum _LMP_VAR_CONST { LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */ diff --git a/tools/tinker/data.py b/tools/tinker/data.py index 5d6951422f..cae94980eb 100644 --- a/tools/tinker/data.py +++ b/tools/tinker/data.py @@ -1,5 +1,5 @@ # Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories +# LAMMPS development team: developers@lammps.org, Sandia National Laboratories # # Copyright (2005) Sandia Corporation. Under the terms of Contract # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index 28b3e1c1cd..9819a53e10 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -4,6 +4,12 @@ # Created by Axel Kohlmeyer and Richard Berger ######################################## # download and build googletest framework + +# cannot compile googletest anymore with the default GCC on RHEL 7.x +if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.0)) + message(FATAL_ERROR "Need GNU C++ compiler version 6.x or later for unit testing") +endif() + message(STATUS "Downloading and building googletest framework") set(GTEST_URL "https://github.com/google/googletest/archive/release-1.12.1.tar.gz" CACHE STRING "URL of googletest source") set(GTEST_MD5 "e82199374acdfda3f425331028eb4e2a" CACHE STRING "MD5 sum for googletest source") diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index e9409be0cc..966fac177f 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -71,3 +71,23 @@ add_executable(test_library_mpi test_library_mpi.cpp) target_link_libraries(test_library_mpi PRIVATE lammps GTest::GMock) target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS}) add_mpi_test(NAME LibraryMPI NUM_PROCS 4 COMMAND $) + +# simple run tests for coupling to the LAMMPS library +if(BUILD_MPI) + if(BUILD_SHARED_LIBS) + add_subdirectory(${LAMMPS_DIR}/examples/COUPLE/plugin ${CMAKE_BINARY_DIR}/build-couple) + add_test(NAME RunCoupleSimplePlugin + COMMAND $ 1 ${LAMMPS_DIR}/examples/COUPLE/plugin/in.lj $) + set_tests_properties(RunCoupleSimplePlugin PROPERTIES + ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") + endif() + add_subdirectory(${LAMMPS_DIR}/examples/COUPLE/simple ${CMAKE_BINARY_DIR}/build-simple) + add_test(NAME RunCoupleSimpleC + COMMAND $ 1 ${LAMMPS_DIR}/examples/COUPLE/simple/in.lj) + add_test(NAME RunCoupleSimpleCC + COMMAND $ 1 ${LAMMPS_DIR}/examples/COUPLE/simple/in.lj) + set_tests_properties(RunCoupleSimpleC RunCoupleSimpleCC PROPERTIES + ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2" + PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)") +endif() diff --git a/unittest/c-library/test_main.cpp b/unittest/c-library/test_main.cpp index 7e262cfe10..ef1f921680 100644 --- a/unittest/c-library/test_main.cpp +++ b/unittest/c-library/test_main.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/c-library/test_main.h b/unittest/c-library/test_main.h index 9a719e4b88..2cb72e1aff 100644 --- a/unittest/c-library/test_main.h +++ b/unittest/c-library/test_main.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_compute_chunk.cpp b/unittest/commands/test_compute_chunk.cpp index 5792ee725d..0a48087e81 100644 --- a/unittest/commands/test_compute_chunk.cpp +++ b/unittest/commands/test_compute_chunk.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -246,8 +246,8 @@ TEST_F(ComputeChunkTest, ChunkComputes) command("compute trq all torque/chunk mols"); command("compute vcm all vcm/chunk mols"); command("fix hist1 all ave/time 1 1 1 c_ang[*] c_com[*] c_dip[*] c_gyr c_mom[*] c_omg[*] " - "c_trq[*] c_vcm[*] mode vector file all_chunk.dat format %15.8f"); - command("fix hist2 all ave/time 1 1 1 c_tmp mode vector file vec_chunk.dat format %15.8f"); + "c_trq[*] c_vcm[*] mode vector"); + command("fix hist2 all ave/time 1 1 1 c_tmp mode vector"); command("run 0 post no"); END_HIDE_OUTPUT(); auto cang = get_array("ang"); @@ -314,6 +314,64 @@ TEST_F(ComputeChunkTest, ChunkComputes) EXPECT_NEAR(ctmp[4], -0.06062938, EPSILON); EXPECT_NEAR(ctmp[5], -0.09219489, EPSILON); } + +TEST_F(ComputeChunkTest, ChunkSpreadGlobal) +{ + if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); + + BEGIN_HIDE_OUTPUT(); + command("pair_style lj/cut/coul/cut 10.0"); + command("pair_coeff * * 0.01 3.0"); + command("bond_style harmonic"); + command("bond_coeff * 100.0 1.5"); + command("compute gyr all gyration/chunk mols"); + command("compute spr all chunk/spread/atom mols c_gyr"); + command("compute glb all global/atom c_mols c_gyr"); + command("variable odd atom ((id+1)%2)+1"); + command("compute odd all global/atom v_odd c_gyr"); + command("fix ave all ave/atom 1 1 1 c_spr c_glb c_odd"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + + const int natoms = lammps_get_natoms(lmp); + + auto cgyr = get_vector("gyr"); + auto cspr = get_peratom("spr"); + auto cglb = get_peratom("glb"); + auto codd = get_peratom("odd"); + auto ctag = get_peratom("tags"); + + for (int i = 0; i < natoms; ++i) { + EXPECT_EQ(cspr[i], cgyr[chunkmol[(int)ctag[i]] - 1]); + EXPECT_EQ(cglb[i], cgyr[chunkmol[(int)ctag[i]] - 1]); + EXPECT_EQ(codd[i], cgyr[(((int)ctag[i] + 1) % 2)]); + } +} + +TEST_F(ComputeChunkTest, ChunkReduce) +{ + if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); + + BEGIN_HIDE_OUTPUT(); + command("pair_style lj/cut/coul/cut 10.0"); + command("pair_coeff * * 0.01 3.0"); + command("bond_style harmonic"); + command("bond_coeff * 100.0 1.5"); + command("compute prp all property/chunk mols count"); + command("variable one atom 1"); + command("compute red all reduce/chunk mols sum v_one"); + command("fix ave all ave/time 1 1 1 c_prp c_red mode vector"); + command("run 0 post no"); + END_HIDE_OUTPUT(); + + const int nchunks = get_scalar("mols"); + + auto cprp = get_vector("prp"); + auto cred = get_vector("red"); + + for (int i = 0; i < nchunks; ++i) + EXPECT_EQ(cprp[i], cred[i]); +} } // namespace LAMMPS_NS int main(int argc, char **argv) diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index 95164d4a09..d7573d8d16 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -100,24 +100,24 @@ TEST_F(ComputeGlobalTest, Energy) EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241); EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286); EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0); - EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.0000000005); - EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.0000000005); + EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.000000005); + EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.000000005); EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0); auto pr1 = get_vector("pr1"); auto pr2 = get_vector("pr2"); auto pr3 = get_vector("pr3"); - EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.0000000005); - EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.0000000005); - EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.0000000005); - EXPECT_NEAR(pr1[3], 856643.16926486336, 0.0000000005); - EXPECT_NEAR(pr1[4], 692710.86929464422, 0.0000000005); - EXPECT_NEAR(pr1[5], -44403.909298603547, 0.0000000005); - EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.0000000005); - EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.0000000005); - EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.0000000005); - EXPECT_NEAR(pr2[3], 856632.34707690508, 0.0000000005); - EXPECT_NEAR(pr2[4], 692712.89222328411, 0.0000000005); - EXPECT_NEAR(pr2[5], -44399.277068014424, 0.0000000005); + EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.000000005); + EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.000000005); + EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.000000005); + EXPECT_NEAR(pr1[3], 856643.16926486336, 0.000000005); + EXPECT_NEAR(pr1[4], 692710.86929464422, 0.000000005); + EXPECT_NEAR(pr1[5], -44403.909298603547, 0.000000005); + EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.000000005); + EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.000000005); + EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.000000005); + EXPECT_NEAR(pr2[3], 856632.34707690508, 0.000000005); + EXPECT_NEAR(pr2[4], 692712.89222328411, 0.000000005); + EXPECT_NEAR(pr2[5], -44399.277068014424, 0.000000005); EXPECT_DOUBLE_EQ(pr3[0], 0.0); EXPECT_DOUBLE_EQ(pr3[1], 0.0); EXPECT_DOUBLE_EQ(pr3[2], 0.0); @@ -126,12 +126,12 @@ TEST_F(ComputeGlobalTest, Energy) EXPECT_DOUBLE_EQ(pr3[5], 0.0); if (has_tally) { - EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392); + EXPECT_NEAR(get_scalar("pe4"), 15425.840923850392, 0.000000005); auto pe5 = get_vector("pe5"); - EXPECT_DOUBLE_EQ(pe5[0], 23803.966677151559); - EXPECT_DOUBLE_EQ(pe5[1], -94.210004432380643); - EXPECT_DOUBLE_EQ(pe5[2], 115.58040355478101); - EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257); + EXPECT_NEAR(pe5[0], 23803.966677151559, 0.000000005); + EXPECT_NEAR(pe5[1], -94.210004432380643, 0.000000005); + EXPECT_NEAR(pe5[2], 115.58040355478101, 0.000000005); + EXPECT_NEAR(pe5[3], -31.557101160514257, 0.000000005); } TEST_FAILURE(".*ERROR: Compute pressure must use group all.*", @@ -184,36 +184,36 @@ TEST_F(ComputeGlobalTest, Geometry) auto rg1 = get_vector("rg1"); auto rg2 = get_vector("rg2"); - EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282); - EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351); - EXPECT_DOUBLE_EQ(com1[2], -0.7245120195899285); - EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679); - EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238); - EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912); + EXPECT_NEAR(com1[0], 1.4300952724948282, 0.0000000005); + EXPECT_NEAR(com1[1], -0.29759806705328351, 0.0000000005); + EXPECT_NEAR(com1[2], -0.7245120195899285, 0.0000000005); + EXPECT_NEAR(com2[0], 1.7850913321989679, 0.0000000005); + EXPECT_NEAR(com2[1], -0.45168408952146238, 0.0000000005); + EXPECT_NEAR(com2[2], -0.60215022088294912, 0.0000000005); - EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163); - EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072); - EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729); - EXPECT_DOUBLE_EQ(mu1[1], 1.0056523085627747); - EXPECT_DOUBLE_EQ(mu1[2], -1.4756073398127658); - EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768); - EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746); - EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394); + EXPECT_NEAR(get_scalar("mu1"), 1.8335537504770163, 0.0000000005); + EXPECT_NEAR(get_scalar("mu2"), 1.7849382239204072, 0.0000000005); + EXPECT_NEAR(mu1[0], 0.41613191281297729, 0.0000000005); + EXPECT_NEAR(mu1[1], 1.0056523085627747, 0.0000000005); + EXPECT_NEAR(mu1[2], -1.4756073398127658, 0.0000000005); + EXPECT_NEAR(mu2[0], -0.029474795088977768, 0.0000000005); + EXPECT_NEAR(mu2[1], 1.153516133030746, 0.0000000005); + EXPECT_NEAR(mu2[2], -1.3618135814069394, 0.0000000005); - EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196); - EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342); - EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752); - EXPECT_DOUBLE_EQ(rg1[1], 6.5440303159316278); - EXPECT_DOUBLE_EQ(rg1[2], 4.6003346089421457); - EXPECT_DOUBLE_EQ(rg1[3], -0.4639249501367636); - EXPECT_DOUBLE_EQ(rg1[4], -1.8859032304357459); - EXPECT_DOUBLE_EQ(rg1[5], 0.2339161878440186); - EXPECT_DOUBLE_EQ(rg2[0], 6.2582260148310143); - EXPECT_DOUBLE_EQ(rg2[1], 13.353763805454184); - EXPECT_DOUBLE_EQ(rg2[2], 10.153942099825425); - EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486); - EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841); - EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141); + EXPECT_NEAR(get_scalar("rg1"), 3.8495643473797196, 0.0000000005); + EXPECT_NEAR(get_scalar("rg2"), 5.4558163385611342, 0.0000000005); + EXPECT_NEAR(rg1[0], 3.6747807397432752, 0.0000000005); + EXPECT_NEAR(rg1[1], 6.5440303159316278, 0.0000000005); + EXPECT_NEAR(rg1[2], 4.6003346089421457, 0.0000000005); + EXPECT_NEAR(rg1[3], -0.4639249501367636, 0.0000000005); + EXPECT_NEAR(rg1[4], -1.8859032304357459, 0.0000000005); + EXPECT_NEAR(rg1[5], 0.2339161878440186, 0.0000000005); + EXPECT_NEAR(rg2[0], 6.2582260148310143, 0.0000000005); + EXPECT_NEAR(rg2[1], 13.353763805454184, 0.0000000005); + EXPECT_NEAR(rg2[2], 10.153942099825425, 0.0000000005); + EXPECT_NEAR(rg2[3], 1.2965604701522486, 0.0000000005); + EXPECT_NEAR(rg2[4], -5.0315240817290841, 0.0000000005); + EXPECT_NEAR(rg2[5], 1.1103378503822141, 0.0000000005); if (has_extra) { auto mom1 = get_vector("mom1"); auto mom2 = get_vector("mom2"); diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp index 2a7cab4718..e348000969 100644 --- a/unittest/commands/test_delete_atoms.cpp +++ b/unittest/commands/test_delete_atoms.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 8247675b82..7751352a61 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 1bb070ad6c..0868d20a8d 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp index 8688575767..f25351e1d9 100644 --- a/unittest/commands/test_labelmap.cpp +++ b/unittest/commands/test_labelmap.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp index 257fe6a596..8dd15396b2 100644 --- a/unittest/commands/test_lattice_region.cpp +++ b/unittest/commands/test_lattice_region.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp index a39212efa8..8d5134535a 100644 --- a/unittest/commands/test_regions.cpp +++ b/unittest/commands/test_regions.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp index cd311616aa..a31f665159 100644 --- a/unittest/commands/test_reset_ids.cpp +++ b/unittest/commands/test_reset_ids.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp index 092a0172fc..dbe9f619b5 100644 --- a/unittest/commands/test_set_property.cpp +++ b/unittest/commands/test_set_property.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -107,6 +107,7 @@ TEST_F(SetTest, NoBoxNoAtoms) TEST_F(SetTest, StylesTypes) { + if (!Info::has_package("MOLECULE")) GTEST_SKIP(); atomic_system("molecular"); ASSERT_EQ(atom->natoms, 8); diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 54ffbb6950..ade8f85275 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index c2a5acd1b8..8debb95b6a 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 878492d6c7..b5bd92f2c7 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -49,7 +49,7 @@ else() target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER} YAML_DECLARE_STATIC) endif() target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR}) -target_link_libraries(style_tests PUBLIC gmock Yaml::Yaml lammps) +target_link_libraries(style_tests PUBLIC GTest::GMock Yaml::Yaml lammps) # propagate sanitizer options to test tools if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none"))) @@ -62,7 +62,7 @@ endif() # unit test for error stats class add_executable(test_error_stats test_error_stats.cpp) target_include_directories(test_error_stats PRIVATE ${CMAKE_CURRENT_SOURCE_DIR} ${LAMMPS_SOURCE_DIR}) -target_link_libraries(test_error_stats PRIVATE gtest_main) +target_link_libraries(test_error_stats PRIVATE GTest::GMockMain) add_test(NAME ErrorStats COMMAND test_error_stats) # pair style tester diff --git a/unittest/force-styles/error_stats.cpp b/unittest/force-styles/error_stats.cpp index af8eba5a66..df728e824f 100644 --- a/unittest/force-styles/error_stats.cpp +++ b/unittest/force-styles/error_stats.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/error_stats.h b/unittest/force-styles/error_stats.h index 14038e23f6..987a0585ae 100644 --- a/unittest/force-styles/error_stats.h +++ b/unittest/force-styles/error_stats.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 1a97368e0a..36e281e100 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 09ea62a909..d056fdc876 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index 18b4b4f0b2..b284052d6d 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index d920128862..3f99f251a5 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 23da817622..1af7589add 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 74438da356..2039155644 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 981bc46eef..d2e35b463f 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 740b75552b..259bd9008d 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index df6c79d4ef..80f1ca4e30 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index ff373e5174..36bcd7bdff 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_mliappy_unified.cpp b/unittest/force-styles/test_mliappy_unified.cpp index 1eb800a954..a8309feb21 100644 --- a/unittest/force-styles/test_mliappy_unified.cpp +++ b/unittest/force-styles/test_mliappy_unified.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_pair_list.cpp b/unittest/force-styles/test_pair_list.cpp index 9e249613f3..ce0d9b4c08 100644 --- a/unittest/force-styles/test_pair_list.cpp +++ b/unittest/force-styles/test_pair_list.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 6f1061a5eb..de1ea26d54 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/tests/atomic-pair-meam_sc.yaml b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml index 01e03e1715..bcd697c589 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sc.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml @@ -2,7 +2,7 @@ lammps_version: 3 Aug 2022 tags: slow date_generated: Thu Aug 18 22:46:30 2022 -epsilon: 7.5e-12 +epsilon: 1.0e-11 skip_tests: prerequisites: ! | pair meam diff --git a/unittest/force-styles/yaml_reader.h b/unittest/force-styles/yaml_reader.h index c31ee4ee9d..97d83fc1c4 100644 --- a/unittest/force-styles/yaml_reader.h +++ b/unittest/force-styles/yaml_reader.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/yaml_writer.cpp b/unittest/force-styles/yaml_writer.cpp index b1165ff821..d2ac74f00d 100644 --- a/unittest/force-styles/yaml_writer.cpp +++ b/unittest/force-styles/yaml_writer.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h index ca95a578c1..be4861fcc0 100644 --- a/unittest/force-styles/yaml_writer.h +++ b/unittest/force-styles/yaml_writer.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index b209097264..3c4376a5b8 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp index 5f775a8843..53e3f7ff65 100644 --- a/unittest/formats/compressed_dump_test_main.cpp +++ b/unittest/formats/compressed_dump_test_main.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 4b726bb030..4de794a1ca 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -560,7 +560,6 @@ TEST_F(AtomStyleTest, atomic) auto x = lmp->atom->x; auto v = lmp->atom->v; - auto tag = lmp->atom->tag; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); @@ -648,7 +647,6 @@ TEST_F(AtomStyleTest, atomic) END_HIDE_OUTPUT(); ASSERT_EQ(lmp->atom->map_tag_max, 16); x = lmp->atom->x; - tag = lmp->atom->tag; EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 683578d04f..a62bf12c80 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -726,7 +726,7 @@ TEST_F(DumpAtomTest, frequency) values = extract_items(dump_file, "TIMESTEP"); expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); BEGIN_HIDE_OUTPUT(); @@ -739,7 +739,7 @@ TEST_F(DumpAtomTest, frequency) values = extract_items(dump_file, "TIMESTEP"); expected = {"10", "20", "30"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); BEGIN_HIDE_OUTPUT(); @@ -753,7 +753,7 @@ TEST_F(DumpAtomTest, frequency) values = extract_items(dump_file, "TIMESTEP"); expected = {"0", "10", "15", "20", "30"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -777,7 +777,7 @@ TEST_F(DumpAtomTest, delay) values = extract_items(dump_file, "TIMESTEP"); expected = {"20", "30", "40", "50"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -808,25 +808,25 @@ TEST_F(DumpAtomTest, colname) values = extract_items(dump_file, "ATOMS id type xs ys zs"); expected = {"1 1 0 0 0", "1 1 0 0 0"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); values = extract_items(dump_file, "ATOMS AtomID type x-scaled ys z-scaled"); expected = {"1 1 0 0 0"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); values = extract_items(dump_file, "ATOMS id type x y z ix iy iz"); expected = {"1 1 0 0 0 0 0 0", "1 1 0 0 0 0 0 0"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); values = extract_items(dump_file, "ATOMS AtomID type X y Z img_x iy iz"); expected = {"1 1 0 0 0 0 0 0"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -848,13 +848,13 @@ TEST_F(DumpAtomTest, units_time) values = extract_items(dump_file, "TIME"); expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); values = extract_items(dump_file, "UNITS"); expected = {"lj"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -877,7 +877,7 @@ TEST_F(DumpAtomTest, every) values = extract_items(dump_file, "TIMESTEP"); expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -897,7 +897,7 @@ TEST_F(DumpAtomTest, every) values = extract_items(dump_file, "TIMESTEP"); expected = {"1", "4", "25", "60", "70", "100"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -919,7 +919,7 @@ TEST_F(DumpAtomTest, every_time) values = extract_items(dump_file, "TIMESTEP"); expected = {"0", "20", "40", "50", "60"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); delete_file(dump_file); @@ -940,7 +940,7 @@ TEST_F(DumpAtomTest, header) values = extract_items(dump_file, "TIMESTEP"); expected = {"10", "20", "30", "40"}; ASSERT_EQ(values.size(), expected.size()); - for (int i = 0; i < expected.size(); ++i) + for (std::size_t i = 0; i < expected.size(); ++i) ASSERT_THAT(values[i], Eq(expected[i])); BEGIN_HIDE_OUTPUT(); diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index 419ad0eb81..ea240ef4e4 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index 2a295163ab..fe08485ac4 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index 29afec06ce..158e8926bf 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index 3649dcfb02..08d5d65695 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp index fec751b358..91d72e4483 100644 --- a/unittest/formats/test_dump_custom_compressed.cpp +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index 5685504cab..d138ee3ac3 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp index b1161927c6..8523e99a30 100644 --- a/unittest/formats/test_dump_local_compressed.cpp +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp index bf14f8aa54..879d332250 100644 --- a/unittest/formats/test_dump_netcdf.cpp +++ b/unittest/formats/test_dump_netcdf.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index 7c5b816639..ec47f0e180 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp index 532df11c3f..9cc67b4e6d 100644 --- a/unittest/formats/test_eim_potential_file_reader.cpp +++ b/unittest/formats/test_eim_potential_file_reader.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index ef954b51f3..6149b0c99c 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp index 2486d49031..c915a27c3e 100644 --- a/unittest/formats/test_image_flags.cpp +++ b/unittest/formats/test_image_flags.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_input_convert.cpp b/unittest/formats/test_input_convert.cpp index 5930824735..858275a76f 100644 --- a/unittest/formats/test_input_convert.cpp +++ b/unittest/formats/test_input_convert.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 1b67d1eec2..6940908109 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp index e989f5c7f6..c4900076dc 100644 --- a/unittest/formats/test_pair_unit_convert.cpp +++ b/unittest/formats/test_pair_unit_convert.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index 9e07bbc951..b19c4166a1 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index ba1218b069..3146740b3a 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt index 70ab462053..f66b333db1 100644 --- a/unittest/fortran/CMakeLists.txt +++ b/unittest/fortran/CMakeLists.txt @@ -14,6 +14,12 @@ if(CMAKE_Fortran_COMPILER) message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler") return() endif() + # GNU Fortran 4.8.x on RHEL/CentOS 7.x is not sufficient to compile the Fortran module. Work around flang being detected as GNU + get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME) + if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 6.0) AND NOT (_tmp_fc STREQUAL "flang")) + message(FATAL_ERROR "Need GNU Fortran compiler version 6.x or later for unit testing") + endif() + get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE) if(BUILD_MPI) find_package(MPI REQUIRED) @@ -31,11 +37,19 @@ if(CMAKE_Fortran_COMPILER) endif() add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE} keepstuff.f90) + get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME) + if (_tmp_fc STREQUAL "flang") + target_link_libraries(flammps PUBLIC gfortran) + endif() - add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90) - target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) - target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran") - add_test(NAME FortranOpen COMMAND test_fortran_create) + if(MPI_Fortran_HAVE_F90_MODULE) + add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90) + target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran") + add_test(NAME FortranOpen COMMAND test_fortran_create) + else() + message(STATUS "Skipping FortranOpen test since no working F90 MPI module was found") + endif() add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90) target_link_libraries(test_fortran_commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) @@ -78,6 +92,18 @@ if(CMAKE_Fortran_COMPILER) target_link_libraries(test_fortran_gather_scatter PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) add_test(NAME FortranGatherScatter COMMAND test_fortran_gather_scatter) + add_executable(test_fortran_create_atoms wrap_create_atoms.cpp test_fortran_create_atoms.f90) + target_link_libraries(test_fortran_create_atoms PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain) + add_test(NAME FortranCreateAtoms COMMAND test_fortran_create_atoms) + + add_executable(test_fortran_configuration wrap_configuration.cpp test_fortran_configuration.f90 test_fortran_commands.f90) + target_link_libraries(test_fortran_configuration PRIVATE flammps lammps MPI::MPI_Fortran GTest::GMockMain) + add_test(NAME FortranConfiguration COMMAND test_fortran_configuration) + + add_executable(test_fortran_neighlist wrap_neighlist.cpp test_fortran_neighlist.f90) + target_link_libraries(test_fortran_neighlist PRIVATE flammps lammps MPI::MPI_Fortran GTest::GMockMain) + add_test(NAME FortranNeighlist COMMAND test_fortran_neighlist) + else() message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler") endif() diff --git a/unittest/fortran/keepstuff.f90 b/unittest/fortran/keepstuff.f90 index 6838d78955..63184e1006 100644 --- a/unittest/fortran/keepstuff.f90 +++ b/unittest/fortran/keepstuff.f90 @@ -1,8 +1,8 @@ MODULE keepstuff - USE liblammps + USE LIBLAMMPS IMPLICIT NONE - TYPE(LAMMPS) :: lmp - INTEGER :: mycomm + TYPE(LAMMPS), SAVE :: lmp + INTEGER, SAVE :: mycomm CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = & [ CHARACTER(LEN=40) :: & 'region box block 0 $x 0 2 0 2', & @@ -24,5 +24,43 @@ MODULE keepstuff 'pair_style lj/cut 2.5', & 'pair_coeff 1 1 1.0 1.0', & 'mass 1 2.0' ] + + INTERFACE + FUNCTION c_strlen(str) BIND(C,name='strlen') + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: str + INTEGER(c_size_t) :: c_strlen + END FUNCTION c_strlen + END INTERFACE + +CONTAINS + + FUNCTION f2c_string(f_string) RESULT(ptr) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_char, c_ptr, c_size_t, & + c_null_char, C_F_POINTER + CHARACTER(LEN=*), INTENT(IN) :: f_string + CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:) + TYPE(c_ptr) :: ptr + INTEGER(c_size_t) :: i, n + + INTERFACE + FUNCTION lammps_malloc(size) BIND(C, name='malloc') + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t + IMPLICIT NONE + INTEGER(c_size_t), VALUE :: size + TYPE(c_ptr) :: lammps_malloc + END FUNCTION lammps_malloc + END INTERFACE + + n = LEN_TRIM(f_string) + ptr = lammps_malloc(n+1) + CALL C_F_POINTER(ptr, c_string, [1]) + DO i=1, n + c_string(i) = f_string(i:i) + END DO + c_string(n+1) = c_null_char + END FUNCTION f2c_string + END MODULE keepstuff diff --git a/unittest/fortran/test_fortran_configuration.f90 b/unittest/fortran/test_fortran_configuration.f90 new file mode 100644 index 0000000000..a3ccb876ec --- /dev/null +++ b/unittest/fortran/test_fortran_configuration.f90 @@ -0,0 +1,470 @@ +FUNCTION f_lammps_version() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_version + + f_lammps_version = lmp%version() +END FUNCTION f_lammps_version + +FUNCTION f_lammps_os_info(ptr) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_char, c_int, c_size_t, & + C_F_POINTER + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: ptr + INTEGER(c_int) :: f_lammps_os_info + CHARACTER(LEN=:), ALLOCATABLE :: string, os_info + CHARACTER(LEN=1, KIND=c_char), POINTER :: C_string(:) + INTEGER(c_size_t) :: length, i + + length = c_strlen(ptr) + CALL C_F_POINTER(ptr, C_string, [length]) + ALLOCATE(CHARACTER(LEN=length) :: string) + DO i = 1, length + string(i:i) = C_string(i) + END DO + + ALLOCATE(CHARACTER(LEN=1000) :: os_info) + CALL lmp%get_os_info(os_info) + os_info = TRIM(os_info) + + IF (os_info(1:length) == string) THEN + f_lammps_os_info = 1_c_int + ELSE + f_lammps_os_info = 0_c_int + END IF +END FUNCTION f_lammps_os_info + +FUNCTION f_lammps_mpi_support() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_mpi_support + + IF (lmp%config_has_mpi_support()) THEN + f_lammps_mpi_support = 1_c_int + ELSE + f_lammps_mpi_support = 0_c_int + END IF +END FUNCTION f_lammps_mpi_support + +FUNCTION f_lammps_gzip_support() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_gzip_support + + IF (lmp%config_has_gzip_support()) THEN + f_lammps_gzip_support = 1_c_int + ELSE + f_lammps_gzip_support = 0_c_int + END IF +END FUNCTION f_lammps_gzip_support + +FUNCTION f_lammps_png_support() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_png_support + + IF (lmp%config_has_png_support()) THEN + f_lammps_png_support = 1_c_int + ELSE + f_lammps_png_support = 0_c_int + END IF +END FUNCTION f_lammps_png_support + +FUNCTION f_lammps_jpeg_support() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_jpeg_support + + IF (lmp%config_has_jpeg_support()) THEN + f_lammps_jpeg_support = 1_c_int + ELSE + f_lammps_jpeg_support = 0_c_int + END IF +END FUNCTION f_lammps_jpeg_support + +FUNCTION f_lammps_ffmpeg_support() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_ffmpeg_support + + IF (lmp%config_has_ffmpeg_support()) THEN + f_lammps_ffmpeg_support = 1_c_int + ELSE + f_lammps_ffmpeg_support = 0_c_int + END IF +END FUNCTION f_lammps_ffmpeg_support + +FUNCTION f_lammps_has_exceptions() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_has_exceptions + + IF (lmp%config_has_exceptions()) THEN + f_lammps_has_exceptions = 1_c_int + ELSE + f_lammps_has_exceptions = 0_c_int + END IF +END FUNCTION f_lammps_has_exceptions + +FUNCTION f_lammps_has_package(Cname) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_size_t, c_ptr, c_char, & + C_F_POINTER + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), VALUE :: Cname + INTEGER(c_int) :: f_lammps_has_package + CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Fname + CHARACTER(LEN=:), ALLOCATABLE :: name + INTEGER(c_size_t) :: length, i + + length = c_strlen(Cname) + CALL C_F_POINTER(Cname, Fname, [length]) + ALLOCATE(CHARACTER(LEN=length) :: name) + DO i = 1, length + name(i:i) = Fname(i) + END DO + IF (lmp%config_has_package(name)) THEN + f_lammps_has_package = 1_c_int + ELSE + f_lammps_has_package = 0_c_int + END IF +END FUNCTION f_lammps_has_package + +FUNCTION f_lammps_package_count() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_package_count + + f_lammps_package_count = lmp%config_package_count() +END FUNCTION f_lammps_package_count + +FUNCTION f_lammps_package_name(idx) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_null_ptr, c_int + USE keepstuff, ONLY : lmp, f2c_string + IMPLICIT NONE + INTEGER(c_int), VALUE :: idx + TYPE(c_ptr) :: f_lammps_package_name + CHARACTER(LEN=80) :: buffer + + CALL lmp%config_package_name(idx, buffer) + IF (LEN_TRIM(buffer) > 0) THEN + f_lammps_package_name = f2c_string(buffer) + ELSE + f_lammps_package_name = c_null_ptr + END IF +END FUNCTION f_lammps_package_name + +FUNCTION f_lammps_installed_packages(idx) BIND(C) RESULT(package) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_ptr, c_null_ptr + USE keepstuff, ONLY : lmp, f2c_string + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: idx + TYPE(c_ptr) :: package + CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE :: all_packages + + CALL lmp%installed_packages(all_packages) + + IF (idx > SIZE(all_packages) .OR. idx <= 0) THEN + package = c_null_ptr + ELSE + package = f2c_string(all_packages(idx)) + END IF +END FUNCTION f_lammps_installed_packages + +FUNCTION f_lammps_config_accelerator(package, category, setting) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_ptr, c_size_t, c_char, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen + USE LIBLAMMPS + IMPLICIT NONE + TYPE(c_ptr), VALUE :: package, category, setting + INTEGER(c_int) :: f_lammps_config_accelerator + INTEGER(c_size_t) :: len_package, len_category, len_setting, i + CHARACTER(LEN=1,KIND=c_char), POINTER :: Cpackage(:),Ccategory(:),Csetting(:) + CHARACTER(LEN=:), ALLOCATABLE :: Fpackage, Fcategory, Fsetting + LOGICAL :: configured + + len_package = c_strlen(package) + len_category = c_strlen(category) + len_setting = c_strlen(setting) + ALLOCATE(CHARACTER(LEN=len_package) :: Fpackage) + ALLOCATE(CHARACTER(LEN=len_category) :: Fcategory) + ALLOCATE(CHARACTER(LEN=len_setting) :: Fsetting) + CALL C_F_POINTER(package, Cpackage, [len_package]) + CALL C_F_POINTER(category, Ccategory, [len_category]) + CALL C_F_POINTER(setting, Csetting, [len_setting]) + DO i = 1, len_package + Fpackage(i:i) = Cpackage(i) + END DO + DO i = 1, len_category + Fcategory(i:i) = Ccategory(i) + END DO + DO i = 1, len_setting + Fsetting(i:i) = Csetting(i) + END DO + + configured = lmp%config_accelerator(Fpackage, Fcategory, Fsetting) + + IF (configured) THEN + f_lammps_config_accelerator = 1_c_int + ELSE + f_lammps_config_accelerator = 0_c_int + END IF + +END FUNCTION f_lammps_config_accelerator + +FUNCTION f_lammps_has_gpu() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: f_lammps_has_gpu + + IF (lmp%has_gpu_device()) THEN + f_lammps_has_gpu = 1_c_int + ELSE + f_lammps_has_gpu = 0_c_int + END IF +END FUNCTION f_lammps_has_gpu + +FUNCTION f_lammps_get_gpu_info(buf_size) RESULT(info) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_size_t, c_ptr + USE keepstuff, ONLY : lmp, f2c_string + IMPLICIT NONE + INTEGER(c_size_t), VALUE :: buf_size + TYPE(c_ptr) :: info + CHARACTER(LEN=buf_size) :: string + + CALL lmp%get_gpu_device_info(string) + info = f2c_string(string) +END FUNCTION f_lammps_get_gpu_info + +FUNCTION f_lammps_has_style(Ccategory, Cname) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_size_t, c_ptr, c_char, c_int, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: Ccategory, Cname + INTEGER(c_int) :: f_lammps_has_style + CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Fcategory, Fname + INTEGER(c_size_t) :: category_len, name_len, i + CHARACTER(LEN=:), ALLOCATABLE :: category, name + + category_len = c_strlen(Ccategory) + name_len = c_strlen(Cname) + CALL C_F_POINTER(Ccategory, Fcategory, [category_len]) + CALL C_F_POINTER(Cname, Fname, [name_len]) + ALLOCATE(CHARACTER(LEN=category_len) :: category) + ALLOCATE(CHARACTER(LEN=name_len) :: name) + DO i = 1, category_len + category(i:i) = Fcategory(i) + END DO + DO i = 1, name_len + name(i:i) = Fname(i) + END DO + IF (lmp%has_style(category, name)) THEN + f_lammps_has_style = 1_c_int + ELSE + f_lammps_has_style = 0_c_int + END IF +END FUNCTION f_lammps_has_style + +FUNCTION f_lammps_style_count(ptr) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_char, c_size_t, & + C_F_POINTER + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), VALUE :: ptr + INTEGER(c_int) :: f_lammps_style_count + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: C_category + INTEGER(c_size_t) :: length, i + CHARACTER(LEN=:), ALLOCATABLE :: category + + length = c_strlen(ptr) + CALL C_F_POINTER(ptr, C_category, [length]) + ALLOCATE(CHARACTER(LEN=length) :: category) + DO i = 1, length + category(i:i) = C_category(i) + END DO + f_lammps_style_count = lmp%style_count(category) +END FUNCTION f_lammps_style_count + +FUNCTION f_lammps_style_name(category_ptr, idx) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_char, c_size_t, & + C_F_POINTER + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, c_strlen, f2c_string + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: category_ptr + INTEGER(c_int), INTENT(IN), VALUE :: idx + TYPE(c_ptr) :: f_lammps_style_name + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: C_category + INTEGER(c_size_t) :: length, i + CHARACTER(LEN=:), ALLOCATABLE :: category + CHARACTER(LEN=100) :: buffer + + length = c_strlen(category_ptr) + CALL C_F_POINTER(category_ptr, C_category, [length]) + ALLOCATE(CHARACTER(LEN=length) :: category) + DO i = 1, length + category(i:i) = C_category(i) + END DO + CALL lmp%style_name(category, idx, buffer) + f_lammps_style_name = f2c_string(buffer) +END FUNCTION f_lammps_style_name + +SUBROUTINE f_setup_has_id() BIND(C) + USE keepstuff, ONLY : lmp + IMPLICIT NONE + CHARACTER(LEN=100), DIMENSION(14), PARAMETER :: setup_commands = & + [CHARACTER(LEN=100) :: 'units lj', & + 'region simbox block 0 2 0 3 0 4 units box', & + 'create_box 1 simbox', & + 'create_atoms 1 single 0.01 0.01 0.01 units box', & + 'create_atoms 1 single 1.0 1.0 1.0 units box', & + 'pair_style lj/cut 2.5', & + 'pair_coeff * * 1.0 1.0', & + 'mass * 1.0', & + 'compute COM all com', & + 'dump 1 all atom 1000 dump.tmp', & + 'fix 1 all nve', & + 'group one id 1', & + 'variable pi equal acos(-1)', & + 'run 0' & + ] + + CALL lmp%commands_list(setup_commands) +END SUBROUTINE + +FUNCTION f_lammps_has_id(Ccategory, Cname) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), VALUE :: Ccategory, Cname + INTEGER(c_int) :: f_lammps_has_id + INTEGER(c_size_t) :: len_cat, len_name, i + CHARACTER(LEN=:), ALLOCATABLE :: category, name + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory, Fname + LOGICAL :: has_id + + len_cat = c_strlen(Ccategory) + len_name = c_strlen(Cname) + CALL C_F_POINTER(Ccategory, Fcategory, [len_cat]) + CALL C_F_POINTER(Cname, Fname, [len_name]) + ALLOCATE(CHARACTER(LEN=len_cat) :: category) + ALLOCATE(CHARACTER(LEN=len_name) :: name) + DO i = 1, len_cat + category(i:i) = Fcategory(i) + END DO + DO i = 1, len_name + name(i:i) = Fname(i) + END DO + has_id = lmp%has_id(category, name) + IF (has_id) THEN + f_lammps_has_id = 1_c_int + ELSE + f_lammps_has_id = 0_c_int + END IF +END FUNCTION f_lammps_has_id + +FUNCTION f_lammps_id_count(Ccategory) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen + IMPLICIT NONE + TYPE(c_ptr), VALUE :: Ccategory + INTEGER(c_int) :: f_lammps_id_count + INTEGER(c_size_t) :: len_cat, i + CHARACTER(LEN=:), ALLOCATABLE :: category + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory + + len_cat = c_strlen(Ccategory) + CALL C_F_POINTER(Ccategory, Fcategory, [len_cat]) + ALLOCATE(CHARACTER(LEN=len_cat) :: category) + DO i = 1, len_cat + category(i:i) = Fcategory(i) + END DO + f_lammps_id_count = lmp%id_count(category) +END FUNCTION f_lammps_id_count + +FUNCTION f_lammps_id_name(Ccategory, idx) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen, f2c_string + IMPLICIT NONE + TYPE(c_ptr), VALUE :: Ccategory + INTEGER(c_int), VALUE :: idx + TYPE(c_ptr) :: f_lammps_id_name + INTEGER(c_size_t) :: len_cat, i + CHARACTER(LEN=:), ALLOCATABLE :: category + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory + CHARACTER(LEN=100) :: buffer + + len_cat = c_strlen(Ccategory) + CALL C_F_POINTER(Ccategory, Fcategory, [len_cat]) + ALLOCATE(CHARACTER(LEN=len_cat) :: category) + DO i = 1, len_cat + category(i:i) = Fcategory(i) + END DO + CALL lmp%id_name(category, idx, buffer) + f_lammps_id_name = f2c_string(buffer) +END FUNCTION f_lammps_id_name + +FUNCTION f_lammps_plugin_count() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE keepstuff, ONLY : lmp + INTEGER(c_int) :: f_lammps_plugin_count + + f_lammps_plugin_count = lmp%plugin_count(); +END FUNCTION f_lammps_plugin_count + +FUNCTION f_lammps_plugin_name(idx, Cstyle, Cname) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, & + C_F_POINTER + USE keepstuff, ONLY : lmp, c_strlen, f2c_string + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: idx + TYPE(c_ptr), INTENT(IN), VALUE :: Cstyle, Cname + CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fstyle, Fname + INTEGER(c_int) :: f_lammps_plugin_name + CHARACTER(LEN=100) :: style, name + INTEGER(c_size_t) :: len_style, len_name, i + LOGICAL :: all_are_identical + + CALL lmp%plugin_name(idx, style, name) + len_style = c_strlen(Cstyle) + len_name = c_strlen(Cname) + CALL C_F_POINTER(Cstyle, Fstyle, [len_style]) + CALL C_F_POINTER(Cname, Fname, [len_name]) + all_are_identical = .TRUE. + DO i = 1, len_style + all_are_identical = all_are_identical .AND. (style(i:i) == Fstyle(i)) + END DO + DO i = 1, len_name + all_are_identical = all_are_identical .AND. (name(i:i) == Fname(i)) + END DO + IF (all_are_identical) THEN + f_lammps_plugin_name = 1_c_int + ELSE + f_lammps_plugin_name = 0_c_int + END IF +END FUNCTION f_lammps_plugin_name diff --git a/unittest/fortran/test_fortran_create_atoms.f90 b/unittest/fortran/test_fortran_create_atoms.f90 new file mode 100644 index 0000000000..0a81bb39d7 --- /dev/null +++ b/unittest/fortran/test_fortran_create_atoms.f90 @@ -0,0 +1,157 @@ +FUNCTION f_lammps_with_args() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr + USE LIBLAMMPS + USE keepstuff, ONLY: lmp + IMPLICIT NONE + TYPE(c_ptr) :: f_lammps_with_args + CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = & + [ CHARACTER(len=12) :: 'liblammps', '-log', 'none', & + '-echo','screen','-nocite','-var','zpos','1.5','-var','x','2'] + + lmp = lammps(args) + f_lammps_with_args = lmp%handle +END FUNCTION f_lammps_with_args + +SUBROUTINE f_lammps_close() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_null_ptr + USE liblammps + USE keepstuff, ONLY: lmp + IMPLICIT NONE + + CALL lmp%close() + lmp%handle = c_null_ptr +END SUBROUTINE f_lammps_close + +SUBROUTINE f_lammps_setup_create_atoms() BIND(C) + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, big_input, cont_input, more_input + IMPLICIT NONE + + !CALL lmp%command('atom_modify map array') + CALL lmp%commands_list(big_input) + CALL lmp%commands_list(cont_input) + CALL lmp%commands_list(more_input) +END SUBROUTINE f_lammps_setup_create_atoms + +SUBROUTINE f_lammps_create_three_atoms() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(3) :: new_ids, new_images, new_types + INTEGER(c_int64_t), DIMENSION(3) :: new_big_ids, new_big_images + REAL(c_double), DIMENSION(9) :: new_x, new_v + LOGICAL :: wrap + INTEGER(c_int) :: tagint_size + + new_ids = [4, 6, 5] + new_big_ids = [4, 6, 5] + tagint_size = lmp%extract_setting('tagint') + IF ( tagint_size == 4_c_int ) THEN + new_images(1) = lmp%encode_image_flags(1, -1, 3) + new_images(2) = lmp%encode_image_flags(-2, 0, 0) + new_images(3) = lmp%encode_image_flags(-2, -2, 1) + ELSE + new_big_images(1) = lmp%encode_image_flags(1, -1, 3) + new_big_images(2) = lmp%encode_image_flags(-2, 0, 0) + new_big_images(3) = lmp%encode_image_flags(-2, -2, 1) + END IF + new_types = [1, 1, 1] + new_x = [ 1.0_c_double, 1.8_c_double, 2.718281828_c_double, & + 0.6_c_double, 0.8_c_double, 2.2_c_double, & + 1.8_c_double, 0.1_c_double, 1.8_c_double ] + new_v = [ 0.0_c_double, 1.0_c_double, -1.0_c_double, & + 0.1_c_double, 0.2_c_double, -0.2_c_double, & + 1.0_c_double, -1.0_c_double, 3.0_c_double ] + wrap = .FALSE. + IF ( tagint_size == 4_c_int ) THEN + CALL lmp%create_atoms(new_ids, new_types, new_x, new_v, new_images, wrap) + ELSE + CALL lmp%create_atoms(new_big_ids, new_types, new_x, new_v, & + new_big_images, wrap) + END IF +END SUBROUTINE f_lammps_create_three_atoms + +SUBROUTINE f_lammps_create_two_more() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(2) :: new_types + REAL(c_double), DIMENSION(6) :: new_x + + new_types = [1_c_int, 1_c_int] + new_x = [0.1_c_double, 1.9_c_double, 3.8_c_double, & + 1.2_c_double, 2.1_c_double, 1.25_c_double] + CALL lmp%create_atoms(type=new_types, x=new_x) +END SUBROUTINE f_lammps_create_two_more + +SUBROUTINE f_lammps_create_two_more_small() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(2) :: new_types + REAL(c_double), DIMENSION(6) :: new_x + INTEGER(c_int), DIMENSION(2) :: new_id, new_image + + new_types = [1_c_int, 1_c_int] + new_x = [0.1_c_double, 1.9_c_double, 3.8_c_double, & + 1.2_c_double, 2.1_c_double, 1.25_c_double] + new_id = [8_c_int, 7_c_int] + new_image(1) = lmp%encode_image_flags(1,0,0) + new_image(2) = lmp%encode_image_flags(-1,0,0) + CALL lmp%create_atoms(id=new_id, image=new_image, type=new_types, x=new_x) +END SUBROUTINE f_lammps_create_two_more_small + +SUBROUTINE f_lammps_create_two_more_big() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(2) :: new_types + REAL(c_double), DIMENSION(6) :: new_x + INTEGER(c_int64_t), DIMENSION(2) :: new_id, new_image + + new_types = [1_c_int, 1_c_int] + new_x = [0.1_c_double, 1.9_c_double, 3.8_c_double, & + 1.2_c_double, 2.1_c_double, 1.25_c_double] + new_id = [8_c_int64_t, 7_c_int64_t] + new_image(1) = lmp%encode_image_flags(1,0,0) + new_image(2) = lmp%encode_image_flags(-1,0,0) + CALL lmp%create_atoms(id=new_id, image=new_image, type=new_types, x=new_x) +END SUBROUTINE f_lammps_create_two_more_big + +SUBROUTINE f_lammps_create_two_more_small2() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(2) :: new_types + REAL(c_double), DIMENSION(6) :: new_x + INTEGER(c_int), DIMENSION(2) :: new_id + + new_types = [1_c_int, 1_c_int] + new_x = [0.1_c_double, 1.9_c_double, 3.8_c_double, & + 1.2_c_double, 2.1_c_double, 1.25_c_double] + new_id = [8_c_int, 7_c_int] + CALL lmp%create_atoms(id=new_id, type=new_types, x=new_x) +END SUBROUTINE f_lammps_create_two_more_small2 + +SUBROUTINE f_lammps_create_two_more_big2() BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), DIMENSION(2) :: new_types + REAL(c_double), DIMENSION(6) :: new_x + INTEGER(c_int64_t), DIMENSION(2) :: new_id + + new_types = [1_c_int, 1_c_int] + new_x = [0.1_c_double, 1.9_c_double, 3.8_c_double, & + 1.2_c_double, 2.1_c_double, 1.25_c_double] + new_id = [8_c_int64_t, 7_c_int64_t] + CALL lmp%create_atoms(id=new_id, type=new_types, x=new_x) +END SUBROUTINE f_lammps_create_two_more_big2 + +! vim: ts=2 sts=2 sw=2 et diff --git a/unittest/fortran/test_fortran_extract_variable.f90 b/unittest/fortran/test_fortran_extract_variable.f90 index c10e3eaa04..b4b5ab8727 100644 --- a/unittest/fortran/test_fortran_extract_variable.f90 +++ b/unittest/fortran/test_fortran_extract_variable.f90 @@ -10,13 +10,6 @@ MODULE keepvar TYPE(c_ptr) :: c_path_join END FUNCTION c_path_join - FUNCTION c_strlen(str) BIND(C,name='strlen') - IMPORT :: c_ptr, c_size_t - IMPLICIT NONE - TYPE(c_ptr), INTENT(IN), VALUE :: str - INTEGER(c_size_t) :: c_strlen - END FUNCTION c_strlen - SUBROUTINE c_free(ptr) BIND(C,name='free') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: ptr @@ -27,7 +20,7 @@ CONTAINS FUNCTION absolute_path(filename) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t, c_char, C_F_POINTER - USE keepstuff, ONLY : lmp + USE keepstuff, ONLY : lmp, f2c_string, c_strlen CHARACTER(LEN=:), ALLOCATABLE :: absolute_path CHARACTER(LEN=*), INTENT(IN) :: filename CHARACTER(LEN=256) :: test_input_directory @@ -50,38 +43,12 @@ CONTAINS CALL c_free(c_absolute_path) END FUNCTION absolute_path - FUNCTION f2c_string(f_string) RESULT(ptr) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_char, c_ptr, c_size_t, & - c_null_char, C_F_POINTER - CHARACTER(LEN=*), INTENT(IN) :: f_string - CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:) - TYPE(c_ptr) :: ptr - INTEGER(c_size_t) :: i, n - - INTERFACE - FUNCTION lammps_malloc(size) BIND(C, name='malloc') - IMPORT :: c_ptr, c_size_t - IMPLICIT NONE - INTEGER(c_size_t), VALUE :: size - TYPE(c_ptr) :: lammps_malloc - END FUNCTION lammps_malloc - END INTERFACE - - n = LEN_TRIM(f_string) - ptr = lammps_malloc(n+1) - CALL C_F_POINTER(ptr, c_string, [1]) - DO i=1, n - c_string(i) = f_string(i:i) - END DO - c_string(n+1) = c_null_char - END FUNCTION f2c_string - END MODULE keepvar FUNCTION f_lammps_with_C_args(argc, argv) BIND(C) USE ISO_C_BINDING, ONLY: c_ptr, c_char, c_int, c_size_t, C_F_POINTER USE liblammps - USE keepstuff, ONLY: lmp + USE keepstuff, ONLY: lmp, c_strlen IMPLICIT NONE INTEGER(c_int), INTENT(IN), VALUE :: argc TYPE(c_ptr), VALUE :: argv @@ -92,15 +59,6 @@ FUNCTION f_lammps_with_C_args(argc, argv) BIND(C) CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Cstr INTEGER(c_size_t):: i, length, j - INTERFACE - FUNCTION c_strlen(str) BIND(C,name='strlen') - IMPORT :: c_ptr, c_size_t - IMPLICIT NONE - TYPE(c_ptr), INTENT(IN), VALUE :: str - INTEGER(c_size_t) :: c_strlen - END FUNCTION c_strlen - END INTERFACE - CALL C_F_POINTER(argv, Fargv, [argc]) DO i = 1, argc args(i) = '' @@ -219,8 +177,7 @@ END FUNCTION f_lammps_extract_variable_loop FUNCTION f_lammps_extract_variable_loop_pad() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_loop_pad CHARACTER(LEN=20) :: loop @@ -232,8 +189,7 @@ END FUNCTION f_lammps_extract_variable_loop_pad FUNCTION f_lammps_extract_variable_world() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_world CHARACTER(LEN=20) :: world @@ -245,8 +201,7 @@ END FUNCTION f_lammps_extract_variable_world FUNCTION f_lammps_extract_variable_universe() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_universe CHARACTER(LEN=20) :: universe @@ -270,8 +225,7 @@ END FUNCTION f_lammps_extract_variable_uloop FUNCTION f_lammps_extract_variable_string() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_string CHARACTER(LEN=256) :: string @@ -283,8 +237,7 @@ END FUNCTION f_lammps_extract_variable_string FUNCTION f_lammps_extract_variable_format() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_format CHARACTER(LEN=20) :: form @@ -296,8 +249,7 @@ END FUNCTION f_lammps_extract_variable_format FUNCTION f_lammps_extract_variable_format_pad() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_format_pad CHARACTER(LEN=20) :: form @@ -309,8 +261,7 @@ END FUNCTION f_lammps_extract_variable_format_pad FUNCTION f_lammps_extract_variable_getenv() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_getenv CHARACTER(LEN=40) :: string @@ -322,8 +273,7 @@ END FUNCTION f_lammps_extract_variable_getenv FUNCTION f_lammps_extract_variable_file() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE TYPE(c_ptr) :: f_lammps_extract_variable_file CHARACTER(LEN=40) :: string @@ -414,8 +364,7 @@ END FUNCTION f_lammps_extract_variable_vector SUBROUTINE f_lammps_set_variable_string() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int USE LIBLAMMPS - USE keepstuff, ONLY : lmp - USE keepvar, ONLY : f2c_string + USE keepstuff, ONLY : lmp, f2c_string IMPLICIT NONE CHARACTER(LEN=40) :: string diff --git a/unittest/fortran/test_fortran_gather_scatter.f90 b/unittest/fortran/test_fortran_gather_scatter.f90 index ec1880c908..2115a10394 100644 --- a/unittest/fortran/test_fortran_gather_scatter.f90 +++ b/unittest/fortran/test_fortran_gather_scatter.f90 @@ -71,13 +71,13 @@ FUNCTION f_lammps_gather_atoms_concat_mask(i) BIND(C) CALL lmp%gather_atoms_concat('mask', 1_c_int, mask) CALL lmp%gather_atoms_concat('id', 1_c_int, tag) + f_lammps_gather_atoms_concat_mask = -1 DO j = 1, SIZE(tag) IF (tag(j) == i) THEN f_lammps_gather_atoms_concat_mask = mask(j) - RETURN + EXIT END IF END DO - f_lammps_gather_atoms_concat_mask = -1 END FUNCTION f_lammps_gather_atoms_concat_mask FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C) @@ -93,6 +93,7 @@ FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C) CALL lmp%gather_atoms_concat('x', 3_c_int, positions) CALL lmp%gather_atoms_concat('id', 1_c_int, tag) + f_lammps_gather_atoms_concat_position = -1.0_c_double DO j = 1, SIZE(tag) IF (tag(j) == id) THEN f_lammps_gather_atoms_concat_position = positions((j-1)*3 + xyz) @@ -109,16 +110,16 @@ FUNCTION f_lammps_gather_atoms_subset_mask(i) BIND(C) INTEGER(c_int) :: f_lammps_gather_atoms_subset_mask INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask INTEGER :: j - INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2] + INTEGER(c_int), DIMENSION(2), PARAMETER :: tag = [3,2] CALL lmp%gather_atoms_subset('mask', 1_c_int, tag, mask) + f_lammps_gather_atoms_subset_mask = -1 DO j = 1, SIZE(tag) IF (tag(j) == i) THEN f_lammps_gather_atoms_subset_mask = mask(j) - RETURN + EXIT END IF END DO - f_lammps_gather_atoms_subset_mask = -1 END FUNCTION f_lammps_gather_atoms_subset_mask FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C) @@ -129,17 +130,17 @@ FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C) INTEGER(c_int), INTENT(IN), VALUE :: id, xyz REAL(c_double) :: f_lammps_gather_atoms_subset_position REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions - INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2] + INTEGER(c_int), DIMENSION(2), PARAMETER :: tag = [3,2] INTEGER :: j CALL lmp%gather_atoms_subset('x', 3_c_int, tag, positions) + f_lammps_gather_atoms_subset_position = -1.0_c_double DO j = 1, SIZE(tag) IF (tag(j) == id) THEN f_lammps_gather_atoms_subset_position = positions((j-1)*3 + xyz) - RETURN + EXIT END IF END DO - f_lammps_gather_atoms_subset_position = -1.0D0 END FUNCTION f_lammps_gather_atoms_subset_position SUBROUTINE f_lammps_scatter_atoms_masks() BIND(C) @@ -188,7 +189,7 @@ SUBROUTINE f_lammps_scatter_atoms_subset_mask() BIND(C) USE keepstuff, ONLY : lmp IMPLICIT NONE INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: all_masks - INTEGER(c_int), DIMENSION(*), PARAMETER :: tags = [3,1] + INTEGER(c_int), DIMENSION(2), PARAMETER :: tags = [3,1] INTEGER(c_int), DIMENSION(2) :: masks CALL lmp%gather_atoms('mask', 1_c_int, all_masks) @@ -199,3 +200,65 @@ SUBROUTINE f_lammps_scatter_atoms_subset_mask() BIND(C) CALL lmp%scatter_atoms_subset('mask', tags, masks) ! push the swap to LAMMPS END SUBROUTINE f_lammps_scatter_atoms_subset_mask + +SUBROUTINE f_lammps_setup_gather_bonds() BIND(C) + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, cont_input, more_input, pair_input + IMPLICIT NONE + + INTERFACE + SUBROUTINE f_lammps_setup_gather_scatter() BIND(C) + END SUBROUTINE f_lammps_setup_gather_scatter + END INTERFACE + + CALL lmp%command('atom_modify map array') + CALL lmp%command('atom_style full') + CALL lmp%command('region simbox block 0 4 0 5 0 4') + CALL lmp%command('create_box 1 simbox bond/types 1 extra/bond/per/atom 2') + CALL lmp%command('create_atoms 1 single 1.0 1.0 ${zpos}') + CALL lmp%commands_list(cont_input) + CALL lmp%commands_list(more_input) + CALL lmp%commands_list(pair_input) + CALL lmp%command('bond_style zero') + CALL lmp%command('bond_coeff *') + CALL lmp%command('create_bonds many all all 1 0.0 1.5') + CALL lmp%command('run 0') +END SUBROUTINE f_lammps_setup_gather_bonds + +FUNCTION f_lammps_test_gather_bonds_small() BIND(C) RESULT(success) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: success + INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET :: bonds + INTEGER(c_int), DIMENSION(:,:), POINTER :: bonds_array + + CALL lmp%gather_bonds(bonds) + bonds_array(1:3,1:SIZE(bonds)/3) => bonds + IF ( ALL(bonds_array(:,1) == [INTEGER(c_int) :: 1,1,3]) & + .AND. ALL(bonds_array(:,2) == [INTEGER(c_int) :: 1,2,3])) THEN + success = 1_c_int + ELSE + success = 0_c_int + END IF +END FUNCTION f_lammps_test_gather_bonds_small + +FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(success) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: success + INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET :: bonds + INTEGER(c_int64_t), DIMENSION(:,:), POINTER :: bonds_array + + CALL lmp%gather_bonds(bonds) + bonds_array(1:3,1:SIZE(bonds)/3) => bonds + IF ( ALL(bonds_array(:,1) == [INTEGER(c_int64_t) :: 1,1,3]) & + .AND. ALL(bonds_array(:,2) == [INTEGER(c_int64_t) :: 1,2,3])) THEN + success = 1_c_int + ELSE + success = 0_c_int + END IF +END FUNCTION f_lammps_test_gather_bonds_big diff --git a/unittest/fortran/test_fortran_neighlist.f90 b/unittest/fortran/test_fortran_neighlist.f90 new file mode 100644 index 0000000000..efab39607e --- /dev/null +++ b/unittest/fortran/test_fortran_neighlist.f90 @@ -0,0 +1,86 @@ +FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args") + USE ISO_C_BINDING, ONLY: c_ptr + USE liblammps + USE keepstuff, ONLY: lmp + IMPLICIT NONE + TYPE(c_ptr) :: f_lammps_with_args + CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = & + [ CHARACTER(len=12) :: 'liblammps', '-log', 'none', & + '-echo','screen','-nocite','-var','zpos','1.5','-var','x','2'] + + lmp = lammps(args) + f_lammps_with_args = lmp%handle +END FUNCTION f_lammps_with_args + +SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close") + USE ISO_C_BINDING, ONLY: c_null_ptr + USE liblammps + USE keepstuff, ONLY: lmp + IMPLICIT NONE + + CALL lmp%close() + lmp%handle = c_null_ptr +END SUBROUTINE f_lammps_close + +SUBROUTINE f_lammps_setup_neigh_tests() BIND(C) + USE LIBLAMMPS + USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input + IMPLICIT NONE + + CALL lmp%command('atom_modify map array') + CALL lmp%commands_list(big_input) + CALL lmp%commands_list(cont_input) + CALL lmp%commands_list(pair_input) + CALL lmp%command('compute c all rdf 100') + ! We create one of the fixes that requests a neighbor list, none of which + ! is part of LAMMPS without additional packages; as such, we only do this + ! if REPLICA is included + IF (lmp%config_has_package('REPLICA')) THEN + CALL lmp%command('fix f all hyper/global 1.0 0.3 0.8 300.0') + CALL lmp%command('compute event all event/displace 1.0') + CALL lmp%command('hyper 0 100 f event') ! using "run 0" here segfaults (?) + ELSE + CALL lmp%command('run 0 post no') ! otherwise neighlists won't be requested + END IF +END SUBROUTINE f_lammps_setup_neigh_tests + +FUNCTION f_lammps_pair_neighlist_test() BIND(C) RESULT(nlist_id) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: nlist_id + + nlist_id = lmp%find_pair_neighlist('lj/cut',.TRUE., 0, 0) +END FUNCTION f_lammps_pair_neighlist_test + +FUNCTION f_lammps_fix_neighlist_test() BIND(C) RESULT(nlist_id) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: nlist_id + + nlist_id = lmp%find_fix_neighlist('f',0) +END FUNCTION f_lammps_fix_neighlist_test + +FUNCTION f_lammps_compute_neighlist_test() BIND(C) RESULT(nlist_id) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int) :: nlist_id + + nlist_id = lmp%find_compute_neighlist('c',0) +END FUNCTION f_lammps_compute_neighlist_test + +FUNCTION f_lammps_neighlist_num_elements(id) BIND(C) RESULT(nelements) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE LIBLAMMPS + USE keepstuff, ONLY : lmp + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: id + INTEGER(c_int) :: nelements + + nelements = lmp%neighlist_num_elements(id) +END FUNCTION f_lammps_neighlist_num_elements diff --git a/unittest/fortran/test_fortran_properties.f90 b/unittest/fortran/test_fortran_properties.f90 index 39606937a4..b68794ce14 100644 --- a/unittest/fortran/test_fortran_properties.f90 +++ b/unittest/fortran/test_fortran_properties.f90 @@ -1,13 +1,3 @@ -FUNCTION f_lammps_version() BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int - USE liblammps - USE keepstuff, ONLY : lmp - IMPLICIT NONE - INTEGER(c_int) :: f_lammps_version - - f_lammps_version = lmp%version() -END FUNCTION f_lammps_version - SUBROUTINE f_lammps_memory_usage(meminfo) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps @@ -29,7 +19,7 @@ FUNCTION f_lammps_get_mpi_comm() BIND(C) END FUNCTION f_lammps_get_mpi_comm FUNCTION f_lammps_extract_setting(Cstr) BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_null_char USE keepstuff, ONLY : lmp USE LIBLAMMPS IMPLICIT NONE @@ -39,7 +29,7 @@ FUNCTION f_lammps_extract_setting(Cstr) BIND(C) CHARACTER(LEN=:), ALLOCATABLE :: Fstr i = 1 - DO WHILE (Cstr(i) /= ACHAR(0)) + DO WHILE (Cstr(i) /= c_null_char) i = i + 1 END DO strlen = i @@ -66,7 +56,8 @@ FUNCTION f_lammps_has_error() BIND(C) END FUNCTION f_lammps_has_error FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_ptr, C_F_POINTER + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_ptr, C_F_POINTER, & + c_null_char USE keepstuff, ONLY : lmp USE LIBLAMMPS IMPLICIT NONE @@ -83,7 +74,51 @@ FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C) ! and copy to C style string DO i=1, errlen errmesg(i) = buffer(i:i) - IF (buffer(i:i) == ACHAR(0)) EXIT + IF (buffer(i:i) == c_null_char) EXIT END DO DEALLOCATE(buffer) END FUNCTION f_lammps_get_last_error_message + +FUNCTION f_lammps_get_image_flags_int(ix, iy, iz) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz + INTEGER(c_int) :: f_lammps_get_image_flags_int + + f_lammps_get_image_flags_int = lmp%encode_image_flags(ix, iy, iz) +END FUNCTION f_lammps_get_image_flags_int + +FUNCTION f_lammps_get_image_flags_bigint(ix, iy, iz) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz + INTEGER(c_int64_t) :: f_lammps_get_image_flags_bigint + + f_lammps_get_image_flags_bigint = lmp%encode_image_flags(ix, iy, iz) +END FUNCTION f_lammps_get_image_flags_bigint + +SUBROUTINE f_lammps_decode_image_flags(image, flag) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int), INTENT(IN), VALUE :: image + INTEGER(c_int), INTENT(OUT) :: flag(3) + + CALL lmp%decode_image_flags(image, flag) +END SUBROUTINE f_lammps_decode_image_flags + +SUBROUTINE f_lammps_decode_image_flags_bigbig(image, flag) BIND(C) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t + USE keepstuff, ONLY : lmp + USE LIBLAMMPS + IMPLICIT NONE + INTEGER(c_int64_t), INTENT(IN), VALUE :: image + INTEGER(c_int), INTENT(OUT) :: flag(3) + + CALL lmp%decode_image_flags(image, flag) +END SUBROUTINE f_lammps_decode_image_flags_bigbig diff --git a/unittest/fortran/wrap_configuration.cpp b/unittest/fortran/wrap_configuration.cpp new file mode 100644 index 0000000000..e542caf600 --- /dev/null +++ b/unittest/fortran/wrap_configuration.cpp @@ -0,0 +1,375 @@ +// unit tests for getting LAMMPS configuration through the Fortran wrapper + +#include "lammps.h" +#include "library.h" +#include "info.h" + +#ifdef LMP_PLUGIN +#include "plugin.h" +#endif + +#include + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +extern "C" { +void *f_lammps_with_args(); +void f_lammps_close(); +int f_lammps_version(); +int f_lammps_os_info(const char*); +int f_lammps_mpi_support(); +int f_lammps_gzip_support(); +int f_lammps_png_support(); +int f_lammps_jpeg_support(); +int f_lammps_ffmpeg_support(); +int f_lammps_has_exceptions(); +int f_lammps_has_package(const char*); +int f_lammps_package_count(); +char* f_lammps_package_name(int); +char* f_lammps_installed_packages(int); +int f_lammps_config_accelerator(const char*, const char*, const char*); +int f_lammps_has_gpu(); +char* f_lammps_get_gpu_info(size_t); +int f_lammps_has_style(const char*, const char*); +int f_lammps_style_count(const char*); +char* f_lammps_style_name(const char*, int); +void f_setup_has_id(); +int f_lammps_has_id(const char*, const char*); +int f_lammps_id_count(const char*); +char* f_lammps_id_name(const char*, int); +int f_lammps_plugin_count(); +int f_lammps_plugin_name(); +} +namespace LAMMPS_NS { + +using ::testing::ContainsRegex; + +class LAMMPS_configuration : public ::testing::Test { +protected: + LAMMPS *lmp; + std::vector style_category = {"atom","integrate","minimize", + "pair","bond","angle","dihedral","improper","kspace","fix","compute", + "region","dump","command"}; + + void SetUp() override + { + ::testing::internal::CaptureStdout(); + lmp = (LAMMPS *)f_lammps_with_args(); + + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); + } + + void TearDown() override + { + ::testing::internal::CaptureStdout(); + f_lammps_close(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); + lmp = nullptr; + } +}; + +TEST_F(LAMMPS_configuration, version) +{ + EXPECT_LT(20200917, f_lammps_version()); + EXPECT_EQ(lmp->num_ver, f_lammps_version()); +}; + +TEST_F(LAMMPS_configuration, os_info) +{ + std::string str = platform::os_info(); + EXPECT_EQ(f_lammps_os_info(str.c_str()), 1); +}; + +TEST_F(LAMMPS_configuration, MPI_support) +{ +#ifdef MPI_STUBS + EXPECT_EQ(f_lammps_mpi_support(), 0); +#else + EXPECT_EQ(f_lammps_mpi_support(), 1); +#endif +}; + +TEST_F(LAMMPS_configuration, gzip_support) +{ + EXPECT_EQ(f_lammps_gzip_support(), Info::has_gzip_support()); +} + +TEST_F(LAMMPS_configuration, png_support) +{ + EXPECT_EQ(f_lammps_png_support(), Info::has_png_support()); +} + +TEST_F(LAMMPS_configuration, jpeg_support) +{ + EXPECT_EQ(f_lammps_jpeg_support(), Info::has_jpeg_support()); +} + +TEST_F(LAMMPS_configuration, ffmpeg_support) +{ + EXPECT_EQ(f_lammps_ffmpeg_support(), Info::has_ffmpeg_support()); +} + +TEST_F(LAMMPS_configuration, has_exceptions) +{ + EXPECT_EQ(f_lammps_has_exceptions(), Info::has_exceptions()); +} + +TEST_F(LAMMPS_configuration, has_package) +{ + std::vector pkg_name = {"ADIOS","ASPHERE","ATC","AWPMD","BOCS","BODY","BPM", + "BROWNIAN","CG-DNA","CLASS2","COLLOID","COLVARS","COMPRESS","CORESHELL","DEPEND", + "DIELECTRIC","DIFFRACTION","DIPOLE","DPD-BASIC","DPD-MESO","DPD-REACT","DPD-SMOOTH","DRUDE", + "EFF","ELECTRODE","EXTRA-COMPUTE","EXTRA-DUMP","EXTRA-FIX","EXTRA-MOLECULE","EXTRA-PAIR", + "FEP","GPU","GRANULAR","H5MD","INTEL","INTEL/TEST","INTERLAYER","KIM","KOKKOS","KSPACE", + "LATBOLTZ","LATTE","MACHDYN","MAKE","MAKE/MACHINES","MAKE/MINE","MAKE/OPTIONS","MANIFOLD", + "MANYBODY","MC","MDI","MEAM","MESONT","MGPT","MISC","ML-HDNNP","ML-IAP","ML-PACE","ML-QUIP", + "ML-RANN","ML-SNAP","MOFFF","MOLECULE","MOLFILE","MPIIO","MSCG","NETCDF","OPENMP","OPT", + "ORIENT","PERI","PHONON","PLUGIN","PLUMED","POEMS","PTM","PYTHON","QEQ","QMMM","QTB", + "REACTION","REAXFF","REPLICA","RIGID","SCAFACOS","SHOCK","SMTBQ","SPH","SPIN","SRD","STUBS", + "TALLY","UEF","VORONOI","VTK","YAFF","CG-SPICA","AMOEBA"}; + + for (std::size_t i = 0; i < pkg_name.size(); i++) + EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), + Info::has_package(pkg_name[i])); +} + +TEST_F(LAMMPS_configuration, package_count) +{ + int package_count = 0; + while (LAMMPS::installed_packages[package_count] != nullptr) + package_count++; + EXPECT_EQ(f_lammps_package_count(), package_count); +}; + +TEST_F(LAMMPS_configuration, package_name) +{ + int i = 0; + while (LAMMPS::installed_packages[i] != nullptr) + { + char* name = f_lammps_package_name(i+1); // 1 in Fortran is 0 in C + if (name) + EXPECT_STREQ(LAMMPS::installed_packages[i], name); + else + EXPECT_STREQ(LAMMPS::installed_packages[i], "NOT FOUND"); + std::free(name); + i++; + } +}; +TEST_F(LAMMPS_configuration, installed_packages) +{ + const char *package_name; + int npackages = lammps_config_package_count(); + char *pkg; + for (int i=0; i < npackages; i++) { + package_name = LAMMPS::installed_packages[i]; + pkg = f_lammps_installed_packages(i+1); + EXPECT_STREQ(package_name, pkg); + if (pkg) std::free(pkg); + } +}; + +TEST_F(LAMMPS_configuration, config_accelerator) +{ + const int npackage = 4; + const int ncategory = 2; + const int nsetting_api = 7; + const int nsetting_precision = 3; + const std::string package[] = {"GPU","KOKKOS","INTEL","OPENMP"}; + const std::string category[] = {"api","precision"}; + const std::string setting_api[] = {"cuda","hip","phi","pthreads","opencl", + "openmp","serial"}; + const std::string setting_precision[] = {"double","mixed","single"}; + + for (int p=0; p < npackage; p++) + { + for (int c=0; c < ncategory; c++) + { + if (category[c] == "api") + { + for (int s=0; s < nsetting_api; s++) + EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), + setting_api[s].c_str()), + Info::has_accelerator_feature(package[p], category[c], setting_api[s])); + } + else if (category[c] == "precision") + { + for (int s=0; s < nsetting_precision; s++) + EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), + setting_precision[s].c_str()), + Info::has_accelerator_feature(package[p],category[c],setting_precision[s])); + } + } + } +}; + +TEST_F(LAMMPS_configuration, has_gpu) +{ + EXPECT_EQ(Info::has_gpu_device(), f_lammps_has_gpu()); +}; + +TEST_F(LAMMPS_configuration, get_gpu_info) +{ + if (!Info::has_gpu_device()) GTEST_SKIP(); + size_t n; + std::string cpp_info = Info::get_gpu_device_info(); + n = cpp_info.size(); + char* f_string; + f_string = f_lammps_get_gpu_info(n); + EXPECT_STREQ(utils::trim(f_string).c_str(), utils::trim(cpp_info).c_str()); + std::free(f_string); + + if (n > 80) + { + f_string = f_lammps_get_gpu_info(80); + cpp_info.resize(80); + EXPECT_STREQ(utils::trim(f_string).c_str(), utils::trim(cpp_info).c_str()); + std::free(f_string); + } +}; + +TEST_F(LAMMPS_configuration, has_style) +{ + Info info(lmp); + for (std::size_t c = 0; c < style_category.size(); c++) + { + std::vector name = + info.get_available_styles(style_category[c]); + for (std::size_t s = 0; s < name.size(); s++) + { + EXPECT_EQ(f_lammps_has_style(style_category[c].c_str(), + name[s].c_str()), info.has_style(style_category[c], name[s])); + } + } + EXPECT_EQ(f_lammps_has_style("atom","none"), 0); +}; + +TEST_F(LAMMPS_configuration, style_count) +{ + Info info(lmp); + for (std::size_t i = 0; i < style_category.size(); i++) + EXPECT_EQ(f_lammps_style_count(style_category[i].c_str()), + info.get_available_styles(style_category[i].c_str()).size()); +}; + +TEST_F(LAMMPS_configuration, style_name) +{ + char *buffer; + Info info(lmp); + for (std::size_t c = 0; c < style_category.size(); c++) { + int nnames = f_lammps_style_count(style_category[c].c_str()); + auto styles = info.get_available_styles(style_category[c]); + for (int i = 0; i < nnames; i++) { + buffer = f_lammps_style_name(style_category[c].c_str(), i + 1); + EXPECT_STREQ(buffer, styles[i].c_str()); + std::free(buffer); + } + } + +}; + +TEST_F(LAMMPS_configuration, has_id) +{ + f_setup_has_id(); + EXPECT_EQ(f_lammps_has_id("compute","com"), 0); + EXPECT_EQ(f_lammps_has_id("compute","COM"), 1); + EXPECT_EQ(f_lammps_has_id("dump","atom"), 0); + EXPECT_EQ(f_lammps_has_id("dump","1"), 1); + EXPECT_EQ(f_lammps_has_id("fix","nve"), 0); + EXPECT_EQ(f_lammps_has_id("fix","1"), 1); + EXPECT_EQ(f_lammps_has_id("group","one"), 1); + EXPECT_EQ(f_lammps_has_id("group","all"), 1); + // Skip this one (we're testing thoroughly enough; molecules require files) + //EXPECT_EQ(f_lammps_has_id("molecule") + EXPECT_EQ(f_lammps_has_id("region","simbox"), 1); + EXPECT_EQ(f_lammps_has_id("region","box"), 0); + EXPECT_EQ(f_lammps_has_id("variable","pi"), 1); + EXPECT_EQ(f_lammps_has_id("variable","PI"), 0); +}; + +TEST_F(LAMMPS_configuration, id_count) +{ + f_setup_has_id(); + // computes: thermo_temp, thermo_press, thermo_pe, COM + EXPECT_EQ(f_lammps_id_count("compute"), 4); + EXPECT_EQ(f_lammps_id_count("dump"), 1); // only the one we defined + EXPECT_EQ(f_lammps_id_count("fix"), 1); // only the one we defined + EXPECT_EQ(f_lammps_id_count("group"), 2); // "one" and "all" + EXPECT_EQ(f_lammps_id_count("molecule"), 0); + EXPECT_EQ(f_lammps_id_count("region"), 1); // onle the one we created + EXPECT_EQ(f_lammps_id_count("variable"), 3); // "zpos", "x", and "pi" +}; + +TEST_F(LAMMPS_configuration, id_name) +{ + f_setup_has_id(); + char *name; + int nnames = f_lammps_id_count("compute"); + EXPECT_EQ(nnames, 4); + + name = f_lammps_id_name("compute",1); + EXPECT_STREQ(name, "thermo_temp"); + std::free(name); + + name = f_lammps_id_name("compute",2); + EXPECT_STREQ(name, "thermo_press"); + std::free(name); + + name = f_lammps_id_name("compute",3); + EXPECT_STREQ(name, "thermo_pe"); + std::free(name); + + name = f_lammps_id_name("compute",4); + EXPECT_STREQ(name, "COM"); + std::free(name); + + name = f_lammps_id_name("dump",1); + EXPECT_STREQ(name, "1"); + std::free(name); + + name = f_lammps_id_name("fix",1); + EXPECT_STREQ(name, "1"); + std::free(name); + + name = f_lammps_id_name("group",1); + EXPECT_STREQ(name, "all"); + std::free(name); + + name = f_lammps_id_name("group",2); + EXPECT_STREQ(name, "one"); + std::free(name); + + name = f_lammps_id_name("region",1); + EXPECT_STREQ(name, "simbox"); + std::free(name); + + name = f_lammps_id_name("variable",1); + EXPECT_STREQ(name, "zpos"); + std::free(name); + + name = f_lammps_id_name("variable",2); + EXPECT_STREQ(name, "x"); + std::free(name); + + name = f_lammps_id_name("variable",3); + EXPECT_STREQ(name, "pi"); + std::free(name); + +}; + +TEST_F(LAMMPS_configuration, plugins) +{ +#ifndef LMP_PLUGIN + GTEST_SKIP(); +#else + int nplugins = f_lammps_plugin_count(); + for (int n = 0; n < nplugins; n++) { + lammpsplugin_t *plugin = plugin_get_info(n); + EXPECT_EQ(f_lammps_plugin_name(n+1, plugin->style, plugin->name), 1); + } +#endif +}; + +} // namespace LAMMPS_NS diff --git a/unittest/fortran/wrap_create_atoms.cpp b/unittest/fortran/wrap_create_atoms.cpp new file mode 100644 index 0000000000..3addbcf070 --- /dev/null +++ b/unittest/fortran/wrap_create_atoms.cpp @@ -0,0 +1,219 @@ +// unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper + +#include "lammps.h" +#include "library.h" +#include "atom.h" +#include +#include +#include +#include + +#include "gtest/gtest.h" + +// prototypes for Fortran reverse wrapper functions +extern "C" { +void *f_lammps_with_args(); +void f_lammps_close(); +void f_lammps_setup_create_atoms(); +void f_lammps_create_three_atoms(); +void f_lammps_create_two_more(); +void f_lammps_create_two_more_small(); +void f_lammps_create_two_more_big(); +void f_lammps_create_two_more_small2(); +void f_lammps_create_two_more_big2(); +} + +class LAMMPS_create_atoms : public ::testing::Test { +protected: + LAMMPS_NS::LAMMPS *lmp; + LAMMPS_create_atoms() = default; + ~LAMMPS_create_atoms() override = default; + + void SetUp() override + { + ::testing::internal::CaptureStdout(); + lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); + } + void TearDown() override + { + ::testing::internal::CaptureStdout(); + f_lammps_close(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); + lmp = nullptr; + } +}; + +TEST_F(LAMMPS_create_atoms, create_three) +{ + f_lammps_setup_create_atoms(); +#ifdef LAMMPS_BIGBIG + int64_t *tag, *image; +#else + int *tag, *image; +#endif + double **x, **v; + EXPECT_EQ(lmp->atom->nlocal, 3); + tag = lmp->atom->tag; + image = lmp->atom->image; + x = lmp->atom->x; + v = lmp->atom->v; + f_lammps_create_three_atoms(); + EXPECT_EQ(lmp->atom->nlocal, 6); + for (int i = 0; i < lmp->atom->nlocal; i++) { + if (tag[i] == 4) { + EXPECT_EQ(image[i],lammps_encode_image_flags(1,-1,3)); + EXPECT_DOUBLE_EQ(x[i][0],1.0); + EXPECT_DOUBLE_EQ(x[i][1],1.8); + EXPECT_DOUBLE_EQ(x[i][2],2.718281828); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],1.0); + EXPECT_DOUBLE_EQ(v[i][2],-1.0); + } + if (tag[i] == 5) { + EXPECT_EQ(image[i],lammps_encode_image_flags(-2,-2,1)); + EXPECT_DOUBLE_EQ(x[i][0],1.8); + EXPECT_DOUBLE_EQ(x[i][1],0.1); + EXPECT_DOUBLE_EQ(x[i][2],1.8); + EXPECT_DOUBLE_EQ(v[i][0],1.0); + EXPECT_DOUBLE_EQ(v[i][1],-1.0); + EXPECT_DOUBLE_EQ(v[i][2],3.0); + } + if (tag[i] == 6) { + EXPECT_EQ(image[i],lammps_encode_image_flags(-2,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],0.6); + EXPECT_DOUBLE_EQ(x[i][1],0.8); + EXPECT_DOUBLE_EQ(x[i][2],2.2); + EXPECT_DOUBLE_EQ(v[i][0],0.1); + EXPECT_DOUBLE_EQ(v[i][1],0.2); + EXPECT_DOUBLE_EQ(v[i][2],-0.2); + } + } +}; + +TEST_F(LAMMPS_create_atoms, create_two_more) +{ + f_lammps_setup_create_atoms(); +#ifdef LAMMPS_BIGBIG + int64_t *tag, *image; +#else + int *tag, *image; +#endif + double **x, **v; + f_lammps_create_three_atoms(); + EXPECT_EQ(lmp->atom->nlocal, 6); + f_lammps_create_two_more(); + EXPECT_EQ(lmp->atom->nlocal, 8); + tag = lmp->atom->tag; + image = lmp->atom->image; + x = lmp->atom->x; + v = lmp->atom->v; + for (int i = 0; i < lmp->atom->nlocal; i++) { + if (tag[i] == 7) { + EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],0.1); + EXPECT_DOUBLE_EQ(x[i][1],1.9); + EXPECT_DOUBLE_EQ(x[i][2],3.8); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + if (tag[i] == 8) { + EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],1.2); + EXPECT_DOUBLE_EQ(x[i][1],2.1); + EXPECT_DOUBLE_EQ(x[i][2],1.25); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + } +}; + +TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall) +{ + f_lammps_setup_create_atoms(); +#ifdef LAMMPS_BIGBIG + int64_t *tag, *image; +#else + int *tag, *image; +#endif + double **x, **v; + f_lammps_create_three_atoms(); + EXPECT_EQ(lmp->atom->nlocal, 6); +#ifdef LAMMPS_BIGBIG + f_lammps_create_two_more_big(); +#else + f_lammps_create_two_more_small(); +#endif + EXPECT_EQ(lmp->atom->nlocal, 8); + tag = lmp->atom->tag; + image = lmp->atom->image; + x = lmp->atom->x; + v = lmp->atom->v; + for (int i = 0; i < lmp->atom->nlocal; i++) { + if (tag[i] == 7) { + EXPECT_EQ(image[i],lammps_encode_image_flags(-1,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],1.2); + EXPECT_DOUBLE_EQ(x[i][1],2.1); + EXPECT_DOUBLE_EQ(x[i][2],1.25); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + if (tag[i] == 8) { + EXPECT_EQ(image[i],lammps_encode_image_flags(1,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],0.1); + EXPECT_DOUBLE_EQ(x[i][1],1.9); + EXPECT_DOUBLE_EQ(x[i][2],3.8); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + } +}; + +TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2) +{ + f_lammps_setup_create_atoms(); +#ifdef LAMMPS_BIGBIG + int64_t *tag, *image; +#else + int *tag, *image; +#endif + double **x, **v; + f_lammps_create_three_atoms(); + EXPECT_EQ(lmp->atom->nlocal, 6); +#ifdef LAMMPS_BIGBIG + f_lammps_create_two_more_big2(); +#else + f_lammps_create_two_more_small2(); +#endif + EXPECT_EQ(lmp->atom->nlocal, 8); + tag = lmp->atom->tag; + image = lmp->atom->image; + x = lmp->atom->x; + v = lmp->atom->v; + for (int i = 0; i < lmp->atom->nlocal; i++) { + if (tag[i] == 7) { + EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],1.2); + EXPECT_DOUBLE_EQ(x[i][1],2.1); + EXPECT_DOUBLE_EQ(x[i][2],1.25); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + if (tag[i] == 8) { + EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0)); + EXPECT_DOUBLE_EQ(x[i][0],0.1); + EXPECT_DOUBLE_EQ(x[i][1],1.9); + EXPECT_DOUBLE_EQ(x[i][2],3.8); + EXPECT_DOUBLE_EQ(v[i][0],0.0); + EXPECT_DOUBLE_EQ(v[i][1],0.0); + EXPECT_DOUBLE_EQ(v[i][2],0.0); + } + } +}; diff --git a/unittest/fortran/wrap_gather_scatter.cpp b/unittest/fortran/wrap_gather_scatter.cpp index 3b70c4393e..9eb6082202 100644 --- a/unittest/fortran/wrap_gather_scatter.cpp +++ b/unittest/fortran/wrap_gather_scatter.cpp @@ -23,8 +23,13 @@ int f_lammps_gather_atoms_subset_mask(int); double f_lammps_gather_atoms_subset_position(int, int); void f_lammps_scatter_atoms_masks(); void f_lammps_scatter_atoms_positions(); +void f_lammps_setup_gather_bonds(); +int f_lammps_test_gather_bonds_small(); +int f_lammps_test_gather_bonds_big(); } +using namespace LAMMPS_NS; + class LAMMPS_gather_scatter : public ::testing::Test { protected: LAMMPS_NS::LAMMPS *lmp; @@ -200,3 +205,14 @@ TEST_F(LAMMPS_gather_scatter, scatter_atoms_subset_mask) EXPECT_EQ(f_lammps_gather_atoms_mask(1), 9); EXPECT_EQ(f_lammps_gather_atoms_mask(3), 3); }; + +TEST_F(LAMMPS_gather_scatter, gather_bonds) +{ + f_lammps_setup_gather_bonds(); +#ifdef LAMMPS_BIGBIG + EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1); +#else + EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1); +#endif + +}; diff --git a/unittest/fortran/wrap_neighlist.cpp b/unittest/fortran/wrap_neighlist.cpp new file mode 100644 index 0000000000..ce09dcccb6 --- /dev/null +++ b/unittest/fortran/wrap_neighlist.cpp @@ -0,0 +1,123 @@ +// unit tests for accessing neighbor lists in a LAMMPS instance through the Fortran wrapper + +#include "lammps.h" +#include "library.h" +#include "force.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "info.h" +//#include +//#include +#include +#include + +#include "gtest/gtest.h" + +// prototypes for Fortran reverse wrapper functions +extern "C" { +void *f_lammps_with_args(); +void f_lammps_close(); +void f_lammps_setup_neigh_tests(); +int f_lammps_pair_neighlist_test(); +int f_lammps_fix_neighlist_test(); +int f_lammps_compute_neighlist_test(); +int f_lammps_neighlist_num_elements(int); +} + +namespace LAMMPS_NS { + +class LAMMPS_neighbors : public ::testing::Test { +protected: + LAMMPS_NS::LAMMPS *lmp; + LAMMPS_neighbors() = default; + ~LAMMPS_neighbors() override = default; + + void SetUp() override { + ::testing::internal::CaptureStdout(); + lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); + } + void TearDown() override { + ::testing::internal::CaptureStdout(); + f_lammps_close(); + std::string output = ::testing::internal::GetCapturedStdout(); + EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); + lmp = nullptr; + } +}; + +TEST_F(LAMMPS_neighbors, pair) +{ + f_lammps_setup_neigh_tests(); + int pair_neighlist = f_lammps_pair_neighlist_test(); + Pair *pair = lmp->force->pair_match("lj/cut",1,0); + int index = -2; + if (pair != nullptr) { + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList *list = lmp->neighbor->lists[i]; + if ((list->requestor_type == NeighList::PAIR) + and (pair == list->requestor) + and (list->id == 0)) { + index = i; + break; + } + } + } + EXPECT_EQ(index, pair_neighlist); +}; + +TEST_F(LAMMPS_neighbors, fix) +{ + if (not Info::has_package("REPLICA")) GTEST_SKIP(); + f_lammps_setup_neigh_tests(); + auto fix = lmp->modify->get_fix_by_id("f"); + EXPECT_NE(fix, nullptr); + int ilist = -2; + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList *list = lmp->neighbor->lists[i]; + if ( (list->requestor_type == NeighList::FIX) + and (fix == list->requestor) and (list->id == 0) ) { + ilist = i; + break; + } + } + EXPECT_EQ(ilist, f_lammps_fix_neighlist_test()); +}; + +TEST_F(LAMMPS_neighbors, compute) +{ + f_lammps_setup_neigh_tests(); + auto compute = lmp->modify->get_compute_by_id("c"); + EXPECT_NE(compute,nullptr); + int ilist = -2; + for (int i=0; i < lmp->neighbor->nlist; i++) { + NeighList *list = lmp->neighbor->lists[i]; + if ( (list->requestor_type == NeighList::COMPUTE) + and (compute == list->requestor) and (list->id == 0) ) { + ilist = i; + break; + } + } + EXPECT_EQ(ilist, f_lammps_compute_neighlist_test()); +}; + +TEST_F(LAMMPS_neighbors, numelements) +{ + f_lammps_setup_neigh_tests(); + int num_neigh = 0; + int pair_id = f_lammps_pair_neighlist_test(); + num_neigh = f_lammps_neighlist_num_elements(pair_id); + EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, pair_id)); + if (Info::has_package("REPLICA")) { + int fix_id = f_lammps_fix_neighlist_test(); + num_neigh = f_lammps_neighlist_num_elements(fix_id); + EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id)); + } + int compute_id = f_lammps_compute_neighlist_test(); + num_neigh = f_lammps_neighlist_num_elements(compute_id); + EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, compute_id)); +}; + +} // LAMMPS_NS diff --git a/unittest/fortran/wrap_properties.cpp b/unittest/fortran/wrap_properties.cpp index 5268548d48..50704d326a 100644 --- a/unittest/fortran/wrap_properties.cpp +++ b/unittest/fortran/wrap_properties.cpp @@ -2,7 +2,9 @@ #include "lammps.h" #include "library.h" +#include "info.h" +#include #include #include "gmock/gmock.h" @@ -12,12 +14,15 @@ extern "C" { void *f_lammps_with_args(); void f_lammps_close(); -int f_lammps_version(); void f_lammps_memory_usage(double *); int f_lammps_get_mpi_comm(); int f_lammps_extract_setting(const char *); int f_lammps_has_error(); int f_lammps_get_last_error_message(char *, int); +int f_lammps_get_image_flags_int(int, int, int); +int64_t f_lammps_get_image_flags_bigint(int, int, int); +void f_lammps_decode_image_flags(int, int*); +void f_lammps_decode_image_flags_bigbig(int64_t, int*); } namespace LAMMPS_NS { @@ -47,11 +52,6 @@ protected: } }; -TEST_F(LAMMPS_properties, version) -{ - EXPECT_LT(20200917, f_lammps_version()); -}; - TEST_F(LAMMPS_properties, memory_usage) { // copied from c-library, with a two-character modification @@ -85,9 +85,17 @@ TEST_F(LAMMPS_properties, extract_setting) #if defined(LAMMPS_BIGBIG) EXPECT_EQ(f_lammps_extract_setting("tagint"), 8); EXPECT_EQ(f_lammps_extract_setting("imageint"), 8); + EXPECT_EQ(f_lammps_extract_setting("IMGMASK"), 2097151); + EXPECT_EQ(f_lammps_extract_setting("IMGMAX"), 1048576); + EXPECT_EQ(f_lammps_extract_setting("IMGBITS"), 21); + EXPECT_EQ(f_lammps_extract_setting("IMG2BITS"), 42); #else EXPECT_EQ(f_lammps_extract_setting("tagint"), 4); EXPECT_EQ(f_lammps_extract_setting("imageint"), 4); + EXPECT_EQ(f_lammps_extract_setting("IMGMASK"), 1023); + EXPECT_EQ(f_lammps_extract_setting("IMGMAX"), 512); + EXPECT_EQ(f_lammps_extract_setting("IMGBITS"), 10); + EXPECT_EQ(f_lammps_extract_setting("IMG2BITS"), 20); #endif EXPECT_EQ(f_lammps_extract_setting("box_exist"), 0); @@ -141,4 +149,39 @@ TEST_F(LAMMPS_properties, has_error) EXPECT_EQ(err, 0); EXPECT_THAT(errmsg, ContainsRegex(" ")); }; + +TEST_F(LAMMPS_properties, get_image_flags) +{ +#ifdef LAMMPS_BIGBIG + int64_t image = f_lammps_get_image_flags_bigint(0,0,0); + int64_t Cimage = lammps_encode_image_flags(0,0,0); + EXPECT_EQ(image, Cimage); + image = f_lammps_get_image_flags_bigint(1,-1,1); + Cimage = lammps_encode_image_flags(1,-1,1); + EXPECT_EQ(image, Cimage); +#else + int image = f_lammps_get_image_flags_int(0,0,0); + int Cimage = lammps_encode_image_flags(0,0,0); + EXPECT_EQ(image, Cimage); + image = f_lammps_get_image_flags_int(1,-1,1); + Cimage = lammps_encode_image_flags(1,-1,1); + EXPECT_EQ(image, Cimage); +#endif +} + +TEST_F(LAMMPS_properties, decode_image_flags) +{ + int flag[3]; +#ifdef LAMMPS_BIGBIG + int64_t image = f_lammps_get_image_flags_bigint(1,3,-2); + f_lammps_decode_image_flags_bigbig(image, flag); +#else + int image = f_lammps_get_image_flags_int(1,3,-2); + f_lammps_decode_image_flags(image, flag); +#endif + EXPECT_EQ(flag[0], 1); + EXPECT_EQ(flag[1], 3); + EXPECT_EQ(flag[2], -2); +}; + } // namespace LAMMPS_NS diff --git a/unittest/python/python-capabilities.py b/unittest/python/python-capabilities.py index 3ac66ebdc6..be38a9f090 100644 --- a/unittest/python/python-capabilities.py +++ b/unittest/python/python-capabilities.py @@ -60,6 +60,13 @@ class PythonCapabilities(unittest.TestCase): for pkg in selected_packages: self.assertIn(pkg, installed_packages) + def test_has_package(self): + selected_packages = [key[4:] for key in self.cmake_cache.keys() if not key.startswith('PKG_CONFIG') and key.startswith('PKG_') and self.cmake_cache[key]] + self.assertFalse(self.lmp.has_package('XXXXXX')) + + for pkg in selected_packages: + self.assertTrue(self.lmp.has_package(pkg)) + def test_has_style(self): self.assertTrue(self.lmp.has_style('pair', 'lj/cut')) self.assertFalse(self.lmp.has_style('pair', 'lennard_jones')) diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py index fd28ff9129..939c22a267 100644 --- a/unittest/python/python-pizza.py +++ b/unittest/python/python-pizza.py @@ -11,12 +11,21 @@ sys.path.insert(1,PIZZA_DIR) # dump class uses NumPy, so only load and test dump if NumPy is available has_numpy = False +has_molecule = False +machine = None +if 'LAMMPS_MACHINE_NAME' in os.environ: + machine=os.environ['LAMMPS_MACHINE_NAME'] +tmplmp = lammps(name=machine, cmdargs=['-nocite', '-log', 'none', '-echo', 'screen']) +has_molecule = tmplmp.has_package('MOLECULE') +tmplmp.close() + try: import numpy has_numpy = True import dump except: pass +do_dump_test = has_numpy and has_molecule import log @@ -116,11 +125,12 @@ class PythonDump(unittest.TestCase): if 'LAMMPS_MACHINE_NAME' in os.environ: machine=os.environ['LAMMPS_MACHINE_NAME'] self.lmp = lammps(name=machine, cmdargs=['-nocite', '-log', 'none', '-echo', 'screen']) + self.do_dump_test = self.lmp.has_package('MOLECULE') and has_numpy def tearDown(self): del self.lmp - @unittest.skipIf(not has_numpy,"Missing the NumPy python module") + @unittest.skipIf(not do_dump_test,"Missing the NumPy python module or MOLECULE package") def testDumpCustom(self): dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom') self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR']) diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp index 377c3a7549..4e5aa53b0c 100644 --- a/unittest/python/test_python_package.cpp +++ b/unittest/python/test_python_package.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 5b2aba6fd3..b64affc0c7 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/testing/mpitesting.h b/unittest/testing/mpitesting.h index a69337e1c0..72f1dd9fa5 100644 --- a/unittest/testing/mpitesting.h +++ b/unittest/testing/mpitesting.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/testing/systems/melt.h b/unittest/testing/systems/melt.h index b61fec9927..dfebdb8c8f 100644 --- a/unittest/testing/systems/melt.h +++ b/unittest/testing/systems/melt.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/testing/test_mpi_main.h b/unittest/testing/test_mpi_main.h index ad78e3ace0..da30710b95 100644 --- a/unittest/testing/test_mpi_main.h +++ b/unittest/testing/test_mpi_main.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h index 46dc9b5694..a28348fce7 100644 --- a/unittest/testing/utils.h +++ b/unittest/testing/utils.h @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/utils/test_argutils.cpp b/unittest/utils/test_argutils.cpp index c5ef19bc10..2d7d83ef9d 100644 --- a/unittest/utils/test_argutils.cpp +++ b/unittest/utils/test_argutils.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp index fb4e58e6da..67cfad2f0b 100644 --- a/unittest/utils/test_fmtlib.cpp +++ b/unittest/utils/test_fmtlib.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/utils/test_mempool.cpp b/unittest/utils/test_mempool.cpp index 5c545023b0..9194ce3cd7 100644 --- a/unittest/utils/test_mempool.cpp +++ b/unittest/utils/test_mempool.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index e895d96576..49cc771a25 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 0ed7919fe0..9e19a17255 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -631,6 +631,18 @@ TEST(Utils, strmatch_whitespace_nonwhitespace) ASSERT_TRUE(utils::strmatch(" 5.0 angles\n", "^\\s*\\S+\\s+\\S+\\s")); } +TEST(Utils, strmatch_range) +{ + ASSERT_TRUE(utils::strmatch("*11", "^\\d*\\*\\d*$")); + ASSERT_TRUE(utils::strmatch("2*11", "^\\d*\\*\\d*$")); + ASSERT_TRUE(utils::strmatch("5*", "^\\d*\\*\\d*$")); + ASSERT_TRUE(utils::strmatch("*", "^\\d*\\*\\d*$")); + ASSERT_FALSE(utils::strmatch("x5*", "^\\d*\\*\\d*$")); + ASSERT_FALSE(utils::strmatch("x*", "^\\d*\\*\\d*$")); + ASSERT_FALSE(utils::strmatch("*a", "^\\d*\\*\\d*$")); + ASSERT_FALSE(utils::strmatch("1*2d", "^\\d*\\*\\d*$")); +} + TEST(Utils, strfind_beg) { ASSERT_THAT(utils::strfind("rigid/small/omp", "^rigid"), StrEq("rigid")); diff --git a/unittest/utils/testshared.c b/unittest/utils/testshared.c index 12922dea91..e778e671df 100644 --- a/unittest/utils/testshared.c +++ b/unittest/utils/testshared.c @@ -15,6 +15,3 @@ double some_double_function(double arg1, int arg2) sum += arg1; return sum; } - - -