Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin (814b9b93) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+194 −72

Original line number	Diff line number	Diff line
		@@ -320,10 +320,15 @@ pkg_depends(USER-LB MPI)
		pkg_depends(USER-PHONON KSPACE)
		pkg_depends(USER-SCAFACOS MPI)

		include(CheckIncludeFileCXX)
		find_package(OpenMP QUIET)
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		if(BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
		if(BUILD_OMP)
		find_package(OpenMP REQUIRED)
		check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
		if(NOT HAVE_OMP_H_INCLUDE)
		message(FATAL_ERROR "Cannot find required 'omp.h' header file")
		endif()
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		endif()
		@@ -367,7 +372,7 @@ if(PKG_KSPACE)
		endif()
		endif()

		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
		@@ -443,7 +448,13 @@ endif()


		if(PKG_VORONOI)
		option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" OFF)
		find_package(VORO)
		if(VORO_FOUND)
		set(DOWNLOAD_VORO_DEFAULT OFF)
		else()
		set(DOWNLOAD_VORO_DEFAULT ON)
		endif()
		option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
		if(DOWNLOAD_VORO)
		message(STATUS "Voro++ download requested - we will build our own")
		include(ExternalProject)
		@@ -476,7 +487,13 @@ if(PKG_VORONOI)
		endif()

		if(PKG_LATTE)
		option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" OFF)
		find_package(LATTE)
		if(LATTE_FOUND)
		set(DOWNLOAD_LATTE_DEFAULT OFF)
		else()
		set(DOWNLOAD_LATTE_DEFAULT ON)
		endif()
		option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
		if(DOWNLOAD_LATTE)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		@@ -487,7 +504,7 @@ if(PKG_LATTE)
		URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
		URL_MD5 85ac414fdada2d04619c8f936344df14
		SOURCE_SUBDIR cmake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
		)
		ExternalProject_get_property(latte_build INSTALL_DIR)
		set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
		@@ -503,7 +520,15 @@ endif()

		if(PKG_USER-SCAFACOS)
		find_package(GSL REQUIRED)
		option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" OFF)
		find_package(PkgConfig QUIET)
		set(DOWNLOAD_SCAFACOS_DEFAULT ON)
		if(PKG_CONFIG_FOUND)
		pkg_check_modules(SCAFACOS QUIET scafacos)
		if(SCAFACOS_FOUND)
		set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
		endif()
		endif()
		option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
		if(DOWNLOAD_SCAFACOS)
		message(STATUS "ScaFaCoS download requested - we will build our own")
		include(ExternalProject)
		@@ -543,8 +568,8 @@ if(PKG_USER-SCAFACOS)
		list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES})
		list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES})
		else()
		FIND_PACKAGE(PkgConfig REQUIRED)
		PKG_CHECK_MODULES(SCAFACOS scafacos REQUIRED)
		find_package(PkgConfig REQUIRED)
		pkg_check_modules(SCAFACOS REQUIRED scafacos)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
		endif()
		include_directories(${SCAFACOS_INCLUDE_DIRS})
		@@ -558,29 +583,53 @@ if(PKG_USER-PLUMED)
		validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
		string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)

		option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" OFF)
		find_package(PkgConfig QUIET)
		set(DOWNLOAD_PLUMED_DEFAULT ON)
		if(PKG_CONFIG_FOUND)
		pkg_check_modules(PLUMED QUIET plumed)
		if(PLUMED_FOUND)
		set(DOWNLOAD_PLUMED_DEFAULT OFF)
		endif()
		endif()

		option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
		if(DOWNLOAD_PLUMED)
		if(BUILD_MPI)
		set(PLUMED_CONFIG_MPI "--enable-mpi")
		set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
		set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
		else()
		set(PLUMED_CONFIG_MPI "--disable-mpi")
		set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
		set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
		endif()
		if(BUILD_OMP)
		set(PLUMED_CONFIG_OMP "--enable-openmp")
		else()
		set(PLUMED_CONFIG_OMP "--disable-openmp")
		endif()
		message(STATUS "PLUMED download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(plumed_build
		URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz
		URL_MD5 71ed465bdc7c2059e282dbda8d564e71
		URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz
		URL_MD5 c2a7b519e32197a120cdf47e0f194f81
		BUILD_IN_SOURCE 1
		CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
		${CONFIGURE_REQUEST_PIC}
		--enable-modules=all
		CXX=${CMAKE_MPI_CXX_COMPILER}
		CC=${CMAKE_MPI_C_COMPILER}
		${PLUMED_CONFIG_MPI}
		${PLUMED_CONFIG_OMP}
		CXX=${PLUMED_CONFIG_CXX}
		CC=${PLUMED_CONFIG_CC}
		)
		ExternalProject_get_property(plumed_build INSTALL_DIR)
		set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
		list(APPEND LAMMPS_DEPS plumed_build)
		if(PLUMED_MODE STREQUAL "STATIC")
		add_definitions(-D__PLUMED_WRAPPER_CXX=1)
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o
		"${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "SHARED")
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "RUNTIME")
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
		@@ -588,7 +637,7 @@ if(PKG_USER-PLUMED)
		set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
		else()
		find_package(PkgConfig REQUIRED)
		pkg_check_modules(PLUMED plumed REQUIRED)
		pkg_check_modules(PLUMED REQUIRED plumed)
		if(PLUMED_MODE STREQUAL "STATIC")
		add_definitions(-D__PLUMED_WRAPPER_CXX=1)
		include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
		@@ -607,7 +656,10 @@ if(PKG_USER-MOLFILE)
		set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
		add_library(molfile INTERFACE)
		target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
		# no need to link with -ldl on windows
		if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
		endif()
		list(APPEND LAMMPS_LINK_LIBS molfile)
		endif()

		@@ -619,7 +671,13 @@ if(PKG_USER-NETCDF)
		endif()

		if(PKG_USER-SMD)
		option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
		find_package(Eigen3 NO_MODULE)
		if(EIGEN3_FOUND)
		set(DOWNLOAD_EIGEN3_DEFAULT OFF)
		else()
		set(DOWNLOAD_EIGEN3_DEFAULT ON)
		endif()
		option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
		if(DOWNLOAD_EIGEN3)
		message(STATUS "Eigen3 download requested - we will build our own")
		include(ExternalProject)
		@@ -667,7 +725,13 @@ if(PKG_KIM)
		list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
		add_definitions(-DLMP_KIM_CURL)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" OFF)
		find_package(KIM-API QUIET)
		if(KIM-API_FOUND)
		set(DOWNLOAD_KIM_DEFAULT OFF)
		else()
		set(DOWNLOAD_KIM_DEFAULT ON)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
		if(DOWNLOAD_KIM)
		message(STATUS "KIM-API download requested - we will build our own")
		enable_language(C)
		@@ -688,10 +752,7 @@ if(PKG_KIM)
		set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
		list(APPEND LAMMPS_DEPS kim_build)
		else()
		find_package(KIM-API)
		if(NOT KIM-API_FOUND)
		message(FATAL_ERROR "KIM-API not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
		endif()
		find_package(KIM-API REQUIRED)
		endif()
		list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
		include_directories(${KIM-API_INCLUDE_DIRS})
		@@ -709,6 +770,7 @@ if(PKG_MESSAGE)
		set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
		else()
		target_compile_definitions(cslib PRIVATE -DMPI_NO)
		target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
		set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
		endif()

		@@ -728,7 +790,13 @@ endif()

		if(PKG_MSCG)
		find_package(GSL REQUIRED)
		option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" OFF)
		find_package(MSCG QUIET)
		if(MSGC_FOUND)
		set(DOWNLOAD_MSCG_DEFAULT OFF)
		else()
		set(DOWNLOAD_MSCG_DEFAULT ON)
		endif()
		option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
		if(DOWNLOAD_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7")
		@@ -777,7 +845,6 @@ endif()
		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################
		include(CheckIncludeFileCXX)
		foreach(HEADER cmath)
		check_include_file_cxx(${HEADER} FOUND_${HEADER})
		if(NOT FOUND_${HEADER})
		@@ -944,7 +1011,7 @@ if(PKG_USER-OMP)

		# detects styles which have USER-OMP version
		RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
		RegisterFixStyle("${USER-OMP_SOURCES_DIR}/fix_omp.h")
		RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)

		get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

		@@ -1057,37 +1124,79 @@ if(PKG_OPT)
		endif()

		if(PKG_USER-INTEL)
		find_package(TBB REQUIRED)
		find_package(MKL REQUIRED)
		if(LAMMPS_SIZES STREQUAL BIGBIG)
		message(FATAL_ERROR "The USER-INTEL Package is not compatible with -DLAMMPS_BIGBIG")
		endif()
		add_definitions(-DLMP_USER_INTEL)

		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)

		find_package(Threads QUIET)
		if(Threads_FOUND)
		set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		else()
		set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		endif()
		set(INTEL_LRT_VALUES none threads c++11)
		set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
		validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
		string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
		if(INTEL_LRT_MODE STREQUAL "THREADS")
		if(Threads_FOUND)
		add_definitions(-DLMP_INTEL_USELRT)
		list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
		else()
		message(FATAL_ERROR "Must have working threads library for Long-range thread support")
		endif()
		endif()
		if(INTEL_LRT_MODE STREQUAL "C++11")
		add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
		endif()

		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		endif()
		else()
		message(WARNING "USER-INTEL gives best performance with Intel compilers")
		endif()

		if(NOT BUILD_OMP)
		message(FATAL_ERROR "USER-INTEL requires OpenMP")
		find_package(TBB QUIET)
		if(TBB_FOUND)
		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
		else()
		add_definitions(-DLMP_INTEL_NO_TBB)
		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
		endif()
		endif()

		if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
		message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
		find_package(MKL QUIET)
		if(MKL_FOUND)
		add_definitions(-DLMP_USE_MKL_RNG)
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		else()
		message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
		endif()

		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
		if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
		message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
		endif()

		if(INTEL_ARCH STREQUAL "KNL")
		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
		endif()
		set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
		set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
		add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
		add_definitions(-DLMP_INTEL_OFFLOAD)
		else()
		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
		else()
		@@ -1100,28 +1209,28 @@ if(PKG_USER-INTEL)
		add_compile_options(${_FLAG})
		endif()
		endforeach()
		else()
		add_compile_options(-O3 -ffast-math)
		endif()
		endif()

		add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)

		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})

		# collect sources
		set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
		${USER-INTEL_SOURCES_DIR}/intel_buffers.h
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
		${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
		${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
		${USER-INTEL_SOURCES_DIR}/npair_intel.h
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_simd.h
		${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
		${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)

		set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")

		# detects styles which have USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
		# detect styles which have a USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
		RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
		RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
		RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)

		get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)

		@@ -1385,9 +1494,19 @@ if(BUILD_EXE)
		if(ENABLE_TESTING)
		add_test(ShowHelp ${LAMMPS_BINARY} -help)
		endif()

		enable_language(C)
		get_filename_component(MSI2LMP_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../tools/msi2lmp/src ABSOLUTE)
		file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
		add_executable(msi2lmp ${MSI2LMP_SOURCES})
		target_link_libraries(msi2lmp m)
		install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
		install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)

		endif()



		###############################################################################
		# Build documentation
		###############################################################################
		@@ -1449,11 +1568,14 @@ if(BUILD_DOC)
		endif()

		###############################################################################
		# Install potential files in data directory
		# Install potential and force field files in data directory
		###############################################################################
		set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials)
		install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials/ DESTINATION ${LAMMPS_POTENTIALS_DIR})

		set(LAMMPS_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files)
		install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../tools/msi2lmp/frc_files/ DESTINATION ${LAMMPS_FRC_FILES_DIR})

		configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
		configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
		install(

cmake/Modules/FindKIM-API.cmake

+14 −5

Original line number	Diff line number	Diff line
		@@ -36,14 +36,23 @@
		# KIM-API-CMAKE_CXX_COMPILER
		# KIM-API-CMAKE_Fortran_COMPILER
		#
		find_package(PkgConfig REQUIRED)

		if(KIM-API_FIND_QUIETLY)
		set(REQ_OR_QUI "QUIET")
		else()
		set(REQ_OR_QUI "REQUIRED")
		endif()

		find_package(PkgConfig ${REQ_OR_QUI})
		include(FindPackageHandleStandardArgs)

		pkg_check_modules(KIM-API REQUIRED libkim-api>=2.0)
		pkg_check_modules(KIM-API ${REQ_OR_QUI} libkim-api>=2.0)

		pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
		if(KIM-API_FOUND)
		pkg_get_variable(KIM-API-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
		endif()

		# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE
		# if all listed variables are TRUE

cmake/Modules/StyleHeaderUtils.cmake

+4 −0

Original line number	Diff line number	Diff line
		@@ -91,6 +91,10 @@ function(RegisterFixStyle path)
		AddStyleHeader(${path} FIX)
		endfunction(RegisterFixStyle)

		function(RegisterIntegrateStyle path)
		AddStyleHeader(${path} INTEGRATE)
		endfunction(RegisterIntegrateStyle)

		function(RegisterStyles search_path)
		FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
		FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid

cmake/README.md

+17 −4

Original line number	Diff line number	Diff line
		@@ -155,11 +155,13 @@ make

		The CMake build exposes a lot of different options. In the old build system
		some of the package selections were possible by using special make target like
		`make yes-std` or `make no-lib`. Achieving the same result with cmake requires
		`make yes-std` or `make no-lib`. Achieving a similar result with cmake requires
		specifying all options manually. This can quickly become a very long command
		line that is hard to handle. While these could be stored in a simple script
		file, there is another way of defining "presets" to compile LAMMPS in a certain
		way.
		way. Since the cmake build process - contrary to the conventional build system -
		includes the compilation of the bundled libraries into the standard build process,
		the grouping of those presets is somewhat different.

		A preset is a regular CMake script file that can use constructs such as
		variables, lists and for-loops to manipulate configuration options and create
		@@ -171,10 +173,10 @@ Such a file can then be passed to cmake via the `-C` flag. Several examples of
		presets can be found in the `cmake/presets` folder.

		```bash
		# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package
		# build LAMMPS with all packages enabled which don't use external libraries and enable GPU package
		mkdir build
		cd build
		cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on ../cmake
		```

		# Reference
		@@ -1429,6 +1431,17 @@ TODO
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>INTEL_LRT_MODE</code></td>
		<td>How to support Long-range thread mode in Verlet integration</td>
		<td>
		<dl>
		<dt><code>threads</code> (default, if pthreads available)</dt>
		<dt><code>none</code> (default, if pthreads not available)</dt>
		<dt><code>c++11</code></dt>
		</dl>
		</td>
		</tr>
		</tbody>
		</table>

cmake/etc/profile.d/lammps.csh.in

+3 −1

Original line number	Diff line number	Diff line
		# set environment for LAMMPS executables to find potential files
		# set environment for LAMMPS and msi2lmp executables
		# to find potential and force field files
		if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@
		if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@

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